# Organism: Escherichia coli K-12 substr. MG1655 (ECOLI) # Database: EcoCyc # Version: 29.1 # Orthologs: true # Date and time generated: March 20, 2025, 17:08:54 "id" "common_name" "synonyms" "chemical_formula" "mw" "molecular_charge" "_smiles" "--TRANS-ACENAPHTHENE-12-DIOL" "(+/-)-trans-acenaphthene-1,2-diol" ["trans-1,2-acenaphthylene glycol"] "C12H10O2" 186.21 0 "c2(cc1(cccc3(c1c(c2)[C@@H]([C@H]3O)O)))" "1-2-Beta-D-Glucans" "a 1,2-β-D-glucan" [] null null 0 "C(O)[C@H]7(O[C@@H](O)[C@H](O[C@@H]6(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]5([C@H](O[C@@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]3([C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]1([C@H](O[R])[C@@H](O)[C@H](O)[C@@H](CO)O1))2))[C@@H](O)[C@H](O)[C@@H](CO)O3))4))[C@@H](O)[C@H](O)[C@@H](CO)O5))6))[C@@H](O)[C@H](O)7)" "1-2-Diglycerides" "a 1,2-diglyceride" ["a 1,2-diacylglycerol"] null null 0 "C(O)C(COC(=O)[R1])OC(=O)[R2]" "1-2-Mannan" "a (1→2)-β-D-mannan oligosaccharide" ["a (1-→2)-β-oligomannan", "a β-(1,2)-D-mannan"] null null 0 "C(O)[C@@H]3([C@@H](O)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[R1])1))2))[C@H](O[R2])O3)" "1-3-alpha-D-Glucans" "a 1,3-α-D-glucan" ["1,3-α-D-glucan", "(1,3-α-D-glucosyl)_(n)", "(1,3-α-D-glucosyl)_(n+1)", "(1,3-α-D-glucosyl)_(n-1)"] null null 0 "C(O)[C@@H]3([C@@H](O)[C@H](O[R1])[C@@H](O)[C@@H](O[C@@H]2([C@@H](O)[C@@H](O[C@@H]1([C@@H](O)[C@@H](O[R2])O[C@H](CO)[C@@H](O)1))O[C@H](CO)[C@@H](O)2))O3)" "1-3-beta-D-Glucans" "a 1,3-β-D-glucan" ["1,3-β-D-glucan_(n-1)", "1,3-β-D-glucan_(n+1)", "1,3-β-D-glucan_(n)", "(1,3-β-D-Glucosyl)_(n)", "(1,3-β-D-Glucosyl)_(n+1)", "(1,3-β-D-Glucosyl)_(n-1)"] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O[R1])[C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H](O)[C@H](O[C@@H]1([C@@H](O)[C@H](O[R2])O[C@H](CO)[C@@H](O)1))O[C@H](CO)[C@@H](O)2))O[C@H](CO)[C@@H](O)3))O4)" "1-3-D-xylooligosaccharides" "a (1->3)-β-D-xylan oligosaccharide" [] null null 0 "[C@H]3(O[R2])(OC[C@@H](O)[C@H](O[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@@H]2(OC[C@@H](O)[C@H](O[R1])[C@@H](O)2))O))[C@@H](O)3)" "1-3-Diglycerides" "a 1,3-diglyceride" ["a 1,3-DAG", "a 1,3-diacyl-sn-glycerol", "a 1,3-diacylglycerol"] null null 0 "C([C@H](COC([R2])=O)O)OC([R1])=O" "1-4-alpha-D-galacturonosyl" "a homogalacturonan" ["a 1,4-α-poly-D-galacturonate", "a 1,4-α-D-D-galactosyluronate"] null null -3 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1[R1])O)O)O[C@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3([C@H](O[C@@H]([C@@H]([C@H]3O)O)[R2])C([O-])=O))C([O-])=O)))(=O)[O-]" "1-4-alpha-D-Glucan" "a (1→4)-α-D-glucan" ["a 1,4-α-D-glucan"] null null 0 "C(O)[C@H]1(O[C@@H]([C@H](O)[C@@H](O)[C@H](O[R1])1)O[C@H]4([C@H](O)[C@@H](O)[C@@H](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[R2])O[C@H](CO)3)))O[C@H](CO)4))" "1-4-beta-D-Glucan" "a 1,4-β-D-glucan" ["(1,4-β-D-glucosyl)_(n)", "(1,4-β-D-glucosyl)_(n+1)", "(1,4-β-D-glucosyl)_(n-1)"] null null 0 "[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))))" "1-4-beta-Xylan" "a (1→4)-β-D-xylan" [] null null 0 "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])" "1-4-D-xylooligosaccharides" "a (1->4)-β-D-xylan oligosaccharide" [] null null 0 "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])" "1-4-Mannan" "a (1,4)-β-D-mannan" ["a β-1,4-mannoglycan", "a β-(1,4)-D-mannan"] null null 0 "C(O)[C@H]1(O[C@H]([C@@H](O)[C@@H](O)[C@H](O[R1])1)O[C@@H]4([C@@H](CO)O[C@@H](O[C@@H]3([C@@H](CO)O[C@@H](O[C@@H]2([C@@H](CO)O[C@@H](O[R2])[C@@H](O)[C@@H](O)2))[C@@H](O)[C@@H](O)3))[C@@H](O)[C@@H](O)4))" "1-4-Naphthoquinoness" "a 1,4-naphthoquinones" [] null null 0 null "1-5-Galactofuran" "a galactofuran ending with a galactofuranosyl (1->5) linkage" ["a β-D-Galf-(1->5)-β-(D-Galf)_n-Rha-GlcNAc-P-P-C₅₀"] null null -2 "CC(C)=CCCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]6(O[C@@H](C)[C@H](O[C@@H]5(O[C@@H]([C@@H](CO)O[C@@H]4(O[C@@H]([C@@H](CO)O[C@@H]3(O[C@@H]([C@@H](CO)O[C@@H]2(O[C@@H]([C@@H](CO)O[R])[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)4))[C@H](O)[C@@H](O)5))[C@@H](O)[C@@H](O)6))NC(=O)C))(=O)[O-])(=O)[O-]" "1-5-L-Arabinooligosaccharides" "a (1,5)-α-L-arabinan" ["a (1->5)-α-L-arabinan", "an α(1,5)-L-arabinan"] null null 0 "C(O[R1])[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@H]5([C@H](O)[C@@H](O)[C@H](OC[C@H]4([C@H](O)[C@@H](O)[C@H](OC[C@H]3([C@H](O)[C@@H](O)[C@H](OC[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H]1([C@H](O)[C@@H](O)[C@H](O[R2])O1))O2))O3))O4))O5))O6)" "1-6-alpha-D-glucan" "a (1→6)-α-D-glucan" [] null null 0 "C(O[R1])[C@H]1(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)1)OC[C@H]2(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)2)OC[C@H]4(O[C@H](OC[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[R2])O3))[C@H](O)[C@@H](O)[C@H](O)4)))" "1-6-anhydro-MurNAc-pentapeptide" "1,6-anhydro-MurNAc-pentapeptide" [] null null -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]1([C@@H](NC(=O)C)C2(OCC([C@@H](O)1)O2)))C)=O)C)C(=O)[O-]" "1-6-anhydro-MurNAc-tetrapeptide" "1,6-anhydro-MurNAc-tetrapeptide" ["1,6-anhydrous-N-Acetylmuramoyl-tetrapeptide"] null null -1 "C[C@H](NC([C@H](O[C@@H]1([C@@H](NC(=O)C)C2(OCC([C@@H](O)1)O2)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O" "1-6-beta-D-Glucan" "a 1,6-β-D-glucan" ["(1,6-β-D-glucosyl)_(n)", "(1,6-β-D-glucosyl)_(n+1)", "(1,6-β-D-glucosyl)_(n-1)"] null null 0 "C(O[R1])[C@H]2(O[C@@H](OC[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2)" "1-6-Galactofuran" "a galactofuran ending with a galactofuranosyl (1->6) linkage" ["a β-D-Galf-(1->6)-β-(D-Galf)_{n-Rha-GlcNAc-P-P-C₅₀"] "C82H135NO31P2" 1692.904 -2 "CC(C)=CCCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])O[C@@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@@H](C)[C@H](O[C@H]3([C@H](O)[C@@H](O)C([C@H](O[C@H]2([C@H](O)[C@@H](O)C([C@H](O)CO[C@H]1([C@H](O)[C@@H](O)C([C@H](O)CO)O1))O2))CO)O3))[C@@H](O)[C@@H](O)4))[C@H](O)[C@@H](NC(C)=O)5)"
"1-6-Mannan" "an α-1,6-D-mannan" ["an α-(1,6)-D-mannan"] null null 0 "C(O[R1])[C@H]6(O[C@H](OC[C@H]5(O[C@H](OC[C@H]4(O[C@H](OC[C@H]3(O[C@H](OC[C@H]2(O[C@H](OC[C@H]1(O[C@H](O[R2])[C@@H](O)[C@@H](O)[C@@H]1O))[C@@H](O)[C@@H](O)[C@@H]2O))[C@@H](O)[C@@H](O)[C@@H]3O))[C@@H](O)[C@@H](O)[C@@H]4O))[C@@H](O)[C@@H](O)[C@@H]5O))[C@@H](O)[C@@H](O)[C@@H]6O)"
"1-ACYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOC" "a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine" [] null null 0 "CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[R])COP(=O)([O-])OCC[N+](C)(C)C"
"1-ACYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOCHOL" "a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine" [] null null 0 "CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[R])COP([O-])(=O)OCC[N+](C)(C)C"
"1-acyl-2-palmitoleoyl-glycerolipids" "a 1-acyl-2-palmitoleoyl-[glycerolipid]" [] null null 0 "CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[R2])COC(=O)[R1]"
"1-acyl-2-palmitoyl-glycerolipids" "a 1-acyl-2-palmitoyl-[glycerolipid]" [] null null 0 "CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[R2])COC(=O)[R1]"
"1-acyl-2-stearoyl-glycerolipids" "a 1-acyl 2-stearoyl-[glycerolipid]" [] null null 0 "CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[R2])COC([R1])=O"
"1-Acyl-sn-glycero-3-phosphocholines" "a 1-acyl-2-lyso-sn-glycero-3-phosphocholine" [] null null 0 "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC(=O)[R]"
"1-Acyl-sn-glycerols" "a 1-acyl-sn-glycerol" [] null null 0 "C(O)[C@@H](COC(=O)[R])O"
"1-Alkenes" "a 1-alkene" ["an α alkene"] null null 0 "C=C[R]"
"1-ALKENYL-2-ACYLGLYCEROL" "a 2-acyl-1-O-(1Z-alk-1-enyl)-sn-glycerol" ["a (Z) 2-acyl1-alkenyl-sn-glycerol"] null null 0 "C(\[R1])=C\OC[C@@H](OC([R2])=O)CO"
"1-Alkenyl-phosphoglycerol" "a 1-O-(1Z-alk-1-enyl)-sn-3-phosphoglycerol" ["a 1Z-alkenylphosphoglycerol"] null null -2 "C(\[R])=C\OC[C@H](COP([O-])(=O)[O-])O"
"1-Alkenylglycerophosphoethanolamines" "a 1-O-(1Z-alk-1-enyl)-sn-glycero-3-phosphoethanolamine" ["a 1Z-alkenylglycerophosphoethanolamine"] null null 0 "C(\[R])=C\OC[C@H](COP(OCC[NH3+])(=O)[O-])O"
"1-Alkyl-2-acetyl-sn-glycero-3-phosphates" "a 1-alkyl-2-acetyl-sn-glycero 3-phosphate" [] null null -2 "CC(=O)O[C@@H](COP([O-])(=O)[O-])COC[R]"
"1-Alkyl-2-acyl-glycerol-3-phosphate" "a 2-acyl-1-alkyl-sn-glycerol 3-phosphate" [] null null -2 "C(OC[R1])[C@@H](OC(=O)[R2])COP(=O)([O-])[O-]"
"1-Alkyl-2-acyl-glycerol-P-Etn" "a plasmanylethanolamine" ["an O-1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine", "a 2-acyl-O-1-alkyl-sn-glycero-3-phosphoethanolamine"] null null 0 "C([R1])OC[C@@H](OC([R2])=O)COP([O-])(=O)OCC[NH3+]"
"1-ALKYL-GLYCERONE-3-PHOSPHATE" "a 1-alkyl-glycerone 3-phosphate" ["a dihydroxyacetone phosphate alkyl ether", "an alkyl-glycerone 3-phosphate", "an O-alkylglycerone phosphate"] null null -2 "C(OC[R])C(=O)COP(=O)([O-])[O-]"
"1-Alkyl-sn-glycero-3-phosphocholines" "a 1-alkyl-sn-glycero-3-phosphocholine" ["a 1-alkyl-2-lyso-sn-glycero-3-phosphocholine", "a 2-lysoplasmanylcholine", "1-radyl-2-lyso-sn-glycero-3-phosphocholine", "1-organyl-2-lyso-sn-glycero-3-phosphocholine"] null null 0 "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[R]"
"1-Alkyl-sn-glycerol-3-phosphates" "a 1-alkyl-sn-glycerol 3-phosphate" ["a 1-alkyl-sn-glycerol 3-phosphate", "1-O-alkyl-sn-glycerol 3-phosphate"] null null -2 "C(OP([O-])(=O)[O-])[C@H](O)COC[R]"
"1-alpha-Linolenoyl-2-acyl-glycerolipids" "a 1-α-linolenoyl 2-acyl-[glycerolipid]" [] null null 0 "CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](OC([R1])=O)CO[R2]"
"1-Alpha-Linolenoyl-L-Phosphatidate" "a 1-α-linolenoyl 2-acyl-sn-glycerol 3-phosphate" [] null null -2 "CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](OC([R])=O)COP([O-])(=O)[O-]"
"1-AMINO-PROPAN-2-OL" "(R)-1-aminopropan-2-ol" ["(R)-1-aminopropanol", "D-1-amino-2-propanol", "D-1-aminopropan-2-ol"] "C3H10NO" 76.118 1 "C[C@@H](O)C[NH3+]"
"1-AMINO-PROPAN-2-ONE-3-PHOSPHATE" "3-amino-1-hydroxyacetone 1-phosphate" ["1-amino-propan-2-one 3-phosphate", "3-amino-2-oxopropyl phosphate"] "C3H7NO5P" 168.066 -1 "C(C(=O)C[NH3+])OP(=O)([O-])[O-]"
"1-Benzopyrans" "a 1-benzopyran" [] null null 0 "c2([R5])(c([R4])c1(C([R3])C([R2])C([R1])Oc1c([R7])c([R6])2))"
"1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS" "a 1-(β-D-galactosyl)-2-(2-hydroxyacyl)sphingosine" [] null null 0 "CCCCCCCCCCCCC/C=C/C(O)C(CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))NC(=O)C(O)[R]"
"1-CHLORO-24-DINITROBENZENE" "1-chloro-2,4-dinitrobenzene" ["CDNB"] "C6H3N2O4Cl" 202.554 0 "c1(cc(Cl)c(cc1[N+]([O-])=O)[N+]([O-])=O)"
"1-Cys-Peroxiredoxin-L-cysteine" "a [1-Cys-peroxiredoxin]-L-cysteine" [] null null 0 "C(=O)([a 1-Cys peroxiredoxin])[C@@H](N[a 1-Cys peroxiredoxin])CS"
"1-Cys-Peroxiredoxin-L-hydroxycysteine" "a [1-Cys-peroxiredoxin]-S-hydroxy-L-cysteine" [] null null 0 "C(=O)([a 1-Cys peroxiredoxin])[C@@H](N[a 1-Cys peroxiredoxin])CSO"
"1-deoxypentoses" "a 1-deoxypentose" ["3,4,5-trihydroxypentan-2-one"] "C5H10O4" 134.132 0 "CC(=O)C(O)C(O)CO"
"1-DEOXYXYLONOJIRIMYCIN" "1-deoxyxylonojirimycin" [] "C5H12NO3" 134.155 1 "C1([NH2+]C[C@@H](O)[C@H](O)[C@@H](O)1)"
"1-ETHYLADENINE" "N¹-ethyladenine" [] "C7H9N5" 163.182 0 "CCn2(cnc1(c(ncn1)c(N)2))"
"1-gamma-linolenoyl-2-acyl-glycerolipids" "a 1-γ-linolenoyl 2-acyl-[glycerolipid]" [] null null 0 "CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](OC([R1])=O)CO[R2]"
"1-gamma-Linolenoyl-L-Phosphatidate" "a 1-γ-linolenoyl 2-acyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](OC([R])=O)COP([O-])(=O)[O-]"
"1-Glycosylimidazoles" "1-glycosylimidazole" [] null null 0 null
"1-Haloalkanes" "a 1-haloalkane" [] null null 0 "C([X])[R]"
"1-Hydroxy-2-oxolimonenes" "a 1-hydroxymenth-8-en-2-one" ["a 1-hydroxy-2-oxolimonene"] "C10H16O2" 168.235 0 "C=C(C1(CCC(O)(C)C(=O)C1))C"
"1-KETO-2-METHYLVALERATE" "(R)-2,3-dihydroxy-3-methylpentanoate" ["(R)-2,3-dihydroxy-3-methylvalerate"] "C6H11O4" 147.15 -1 "CC[C@@](C)(O)[C@H](C([O-])=O)O"
"1-Linoleoyl-2-acyl-glycerolipids" "a 1-linoleoyl 2-acyl-[glycerolipid]" [] null null 0 "CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](OC([R1])=O)CO[R2]"
"1-Linoleoyl-L-Phosphatidate" "a 1-linoleoyl 2-acyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](OC([R])=O)COP([O-])(=O)[O-]"
"1-Lyso-phospholipids" "a 1-lysophospholipid" [] null null -1 "C(OP([O-])(=O)O[R2])[C@H](OC(=O)[R1])CO"
"1-Lysophosphatidylglycerols" "a 1-lysophosphatidylglycerol" ["a 2-acyl-sn-glycero-3-phosphoglycerol", "2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)"] null null -1 "C([C@H](O)COP([O-])(=O)OC[C@H](OC([R])=O)CO)O"
"1-Lysophosphatidylserines" "a 1-lysophosphatidylserine" ["a 2-acyl-1-lyso-sn-glycero-3-phospho-L-serine", "a 2-acyl-1-lyso-phosphatidylserine"] null null -1 "C([O-])(=O)[C@@H]([NH3+])COP([O-])(=O)OC[C@@H](CO)OC(=O)[R]"
"1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL" "a 2-acetyl-3-acyl-1-O-alkyl-sn-glycerol" [] null null 0 "CC(=O)O[C@@H](COC([R2])=O)COC[R1]"
"1-O-ALKYL-2-ACETYL-SN-GLYCEROL" "1-O-alkyl-2-acetyl-sn-glycerol" ["a 1-alkyl-2-acetyl-sn-glycerol"] null null 0 "CC(=O)O[C@@H](CO)COC[R]"
"1-oleoyl-2-acyl-glycerolipids" "a 1-oleoyl 2-acyl-[glycerolipid]" [] null null 0 "CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](OC([R1])=O)CO[R2]"
"1-Oleoyl-L-Phosphatidate" "a 1-oleoyl 2-acyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](OC([R])=O)COP([O-])(=O)[O-]"
"1-Palmitoyl-2-Acyl-Glycerol-P" "a 1-palmitoyl-2-acyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)[R])COP([O-])(=O)[O-]"
"1-PALMITOYLGLYCEROL-3-PHOSPHATE" "1-palmitoyl-sn-glycerol 3-phosphate" ["1-palmitoyl-GPA (16:0)", "16:0-LPA"] "C19H37O7P" 408.471 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]"
"1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH" "a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" ["a 1-phosphatidyl-myo-inositol 3,4-bisphosphate", "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)", "PtdIns(3,4)P₂"] null null -5 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH" "1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate" ["PtdIns(3,5)P₂"] null null -5 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)1))OC(=O)[R2]"
"1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA" "a 1-phosphatidyl-1D-myo-inositol 5-phosphate" ["PtdIns5P", "2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate", "1-phosphatidyl-1D-myo-inositol 5-phosphate trianion", "PI(5)P"] null null -3 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)1))OC(=O)[R2]"
"1-Phosphatidyl-2-O-D-Ala-Glycerol" "2-O-D-alanyl-1-O-phosphatidylglycerol" ["PG-D-Ala"] null null 0 "C[C@@H]([NH3+])C(=O)O[C@@H](CO)COP(=O)([O-])OC[C@@H](COC(=O)[R1])OC(=O)[R2]"
"1-PHOSPHATIDYL-MYO-INOSITOL-2-MANNOSE" "a 2-O-(α-D-mannosyl)-1-phosphatidyl-1D-myo-inositol" ["PIM1"] null null -1 "C(O)[C@H]2(O[C@H](O[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])OC[C@@H](COC(=O)[R1])OC(=O)[R2])1))[C@H]([C@H]([C@@H]2O)O)O)"
"1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID" "a 1-organyl-2-lyso-sn-glycero-3-phospholipid" ["a 1-radyl-2-acyl-sn-glycero-3-phospholipid"] null null -1 "C(O[R1])[C@@H](O)COP(=O)([O-])O[R2]"
"1-stearidonoyl-2-acyl-glycerolipids" "a 1-stearidonoyl 2-acyl-[glycerolipid]" [] null null 0 "CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](OC([R1])=O)CO[R2]"
"1-stearidonoyl-L-Phosphatidate" "a 1-stearidonoyl 2-acyl-sn-glycerol 3-phosphate" [] null null -2 "CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](OC([R])=O)COP([O-])(=O)[O-]"
"10-FORMYL-DIHYDROFOLATE-GLU-N" "an N¹⁰-formyl-7,8-dihydrofolate" [] null null -1 "C([R])(CC[C@@H](C(=O)[O-])NC(=O)c1(ccc(cc1)N(C=O)CC3(CNc2(c(c(=O)[nH]c(N)n2)N=3))))=O"
"10-FORMYL-THF" "10-formyl-tetrahydrofolate mono-L-glutamate" ["N¹⁰-formyl-tetrahydrofolate mono-L-glutamate", "N¹⁰-formyl-THF mono-L-glutamate", "N¹⁰-formyl-H₄F mono-L-glutamate", "10-formyl-THF mono-L-glutamate", "10-formyl-H₄PteGlu₁", "N¹⁰-formyl-H₄PteGlu₁"] "C20H21N7O7" 471.429 -2 "C2([C@H](CN(C=O)c1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))Nc3(c(=O)[nH]c(N)nc(N2)3))"
"11-13-Eicosadienoates" "an 11,13-icosadienoate" ["11,13-eicosadienoic acid", "an 11,13-eicosadienoate"] "C20H35O2" 307.495 -1 "CCCCCC/C=C/C=C/CCCCCCCCCC([O-])=O"
"11-Beta-Hydroxysteroids1" "an 11-β-hydroxysteroid" [] null null 0 "CC34(C[C@H](O)C2(C(CCC1(CCCCC(C)12))C(CCC([R])3)4))"
"11-Cis-Retinyl-Esters" "an 11-cis-retinyl ester" [] null null 0 "CC(/C=C/C1(/C(C)(C)CCCC(/C)=1))=C\C=C/C(\C)=C/COC([R])=O"
"11-DEOXY-CORTISOL" "11-desoxycortisol" ["substance S, Reichstein's", "11-desoxycortisone", "cortexolone", "Reichstein's substance S", "cortodoxone"] "C21H30O4" 346.466 0 "C[C@@]34([C@H]2(CC[C@@]1(C)([C@@H](CC[C@@](C(=O)CO)(O)1)[C@@H]2CCC/3=C\C(=O)CC4)))"
"11-DEOXYCORTICOSTERONE" "11-deoxycorticosterone" ["deoxycorticosterone", "cortexone", "21-hydroxy-4-pregnene-3,20-dione"] "C21H30O3" 330.466 0 "C[C@@]34([C@H]2(CC[C@@]1(C)([C@@H](CC[C@H](C(=O)CO)1)[C@@H]2CCC/3=C\C(=O)CC4)))"
"11-HPODE" "11-HpODE" ["11-hydroperoxyoctadeca-9,12-dienoic acid", "(9Z,12Z)-11-hydroperoxyoctadeca-9,12-dienoate", "11-hydroperoxylinoleic acid", "11-hydroperoxylinoleate", "(±)11-HpODE"] "C18H31O4" 311.44 -1 "CCCCC\C=C/C(OO)\C=C/CCCCCCCC([O-])=O"
"11-Hydroxyjasmonates" "an 11-hydroxyjasmonate" ["an 11-OHJA", "an 11-hydroxyjasmonic acid", "an 11-hydroxy-JA"] "C12H17O4" 225.264 -1 "CC(O)\C=C/CC1(C(=O)CCC1CC([O-])=O)"
"11-Oxosteroids" "an 11-oxosteroid" [] null null 0 "CC34(CC(=O)C2(C(CCC1(CCCCC(C)12))C(CCC([R])3)4))"
"12-apo-Carotenals" "a 12'-apo-carotenal" [] null null 0 "CC([R])=C/C=C/C(\C)=C/C=C/C=C(C)/C=O"
"12-carboxyjasmonoyl-L-amino-acids" "a 12-hydroxy-12-oxojasmonoyl-L-amino acid" [] null null -2 "[C@@H]([R])(NC(=O)CC1(CCC(=O)C(C\C=C/CC([O-])=O)1))C([O-])=O"
"12-DAG-alpha-D-GAL-alpha-D-Glc" "a 1,2-diacyl-3-O-(α-D-galactopyranosyl-(1→2)-O-α-D-glucopyranosyl)-sn-glycerol" [] null null 0 "C(O)[C@H]2(O[C@H](O[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])1))[C@H](O)[C@@H](O)[C@@H](O)2)"
"12-DIACYL-3-3-ETCETERA-GLYCEROL" "a 1,2-diacyl-3-[3-(N-acetyl-α-D-neuraminyl)-β-D-galactosyl]-sn-glycerol" [] null null -1 "CC(=O)N[C@H]2([C@H]([C@H](O)[C@H](O)CO)O[C@](C([O-])=O)(O[C@@H]1([C@H]([C@@H](O[C@H](CO)[C@@H]1O)OC[C@H](OC(=O)[R2])COC([R1])=O)O))C[C@H](O)2)"
"12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL" "a 1,2-diacyl-3-O-(α-D-glucopyranosyl)-sn-glycerol" ["1,2-diacyl-3-O-(α-D-glucosyl)-sn-glycerol", "a 1,2-diacyl-3-O-(α-D-glucopyranosyl)-sn-glycerol"] null null 0 "C(O)[C@H]1(O[C@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@H](O)1)"
"12-DIACYL-3-O-ALPHA-D-GLUCOPYRANOSYL1" "a 1,2-diacyl-3-O-(α-D-glucopyranosyl(1->2)-O-α-D-glucopyranosyl)-sn-glycerol" [] null null 0 "C(O)[C@H]2(O[C@H](O[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])1))[C@H](O)[C@@H](O)[C@H](O)2)"
"12-Epoxybutane" "1,2-epoxybutane" [] "C4H8O" 72.107 0 "CCC1(OC1)"
"12-EPOXYPROPANE" "1,2-epoxypropane" ["propylene oxide", "methyloxirane"] "C3H6O" 58.08 0 "CC1(CO1)"
"12-Hydroxyjasmonate-Sulfates" "a 12-hydroxyjasmonate sulfate" ["a 12-OHJA sulfate", "a 12-hydroxyjasmonic acid sulfate", "a SO4-hydroxy-JA", "a 12-hydroxy-JA sulfate"] "C12H16O7S" 304.314 -2 "C(OS(=O)(=O)[O-])C\C=C/CC1(C(=O)CCC1CC([O-])=O)"
"12-Hydroxyjasmonates" "tuberonic acid" ["12-OHJA", "12-hydroxyjasmonic acid", "12-hydroxy-JA", "(+/-)-12-hydroxyjasmonate", "12-hydroxy epi-jasmonic acid", "12-hydroxyjasmonate", "{(1R,2R)-2-[(2Z)-5-hydroxypent-2-enyl]-3-oxo-cyclopentyl}acetate"] "C12H17O4" 225.264 -1 "C(O)C\C=C/CC1(C(=O)CCC1CC([O-])=O)"
"12-oxojasmonoyl-L-amino-acids" "a 12-oxojasmonoyl-L-amino acid" [] null null -1 "C(=O)C\C=C/CC1(C(=O)CCC1CC(N[C@@H]([R])C([O-])=O)=O)"
"13-14-Mixed-Xylan" "a mix-linked (1→3/1→4)-β-D-xylan" ["xylan type X_m", "a mix-linked (β-1→3/β1→4)-D-xylan", "(β-1→3/β1→4)-linked D-xylan", "rhodymenan"] null null 0 "[C@H]1(O[R2])(OC[C@H]([C@H](O)[C@@H](O)1)O[C@@H]2(OC[C@@H](O)[C@@H]([C@@H](O)2)O[C@@H]3(OC[C@H]([C@H](O)[C@@H](O)3)O[C@@H]4(OC[C@@H](O[R1])[C@H](O)[C@@H](O)4))))"
"13-and-16-Sial-Gal-N-glycans" "a {α-D-Sial-(2→6)-β-D-Gal-(1→4)-β-D-GlcNAc-(1→2)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→4)]-α-D-Man-(1→3)-[α-D-Sial-(2→3)-β-D-Gal-(1→4)-β-D-GlcNAc-(1→2)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" [] null null -2 "CC(=O)N[C@@H]%15([C@@H](O)C[C@](OC[C@@H]%14([C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@H]%13([C@@H]([C@H]([C@H](O[C@@H]1([C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))O)NC(C)=O))CO)O[C@H]6([C@H](O)[C@H](O[C@@H](O[C@H]5([C@@H]([C@H]([C@H](O[C@@H]4([C@@H](CO)O[C@@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)[C@H](NC(=O)C)[C@@H](O)4))O[C@@H]5CO)NC(=O)C)O))[C@@H](O)6)CO[C@@H]%10([C@@H](O[C@@H]7([C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@]8(C([O-])=O)(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O8)[C@H](O)[C@H](O)CO))[C@@H](O)9))O)NC(C)=O))[C@H]([C@H](O)[C@H](O%10)CO[C@@H]%11([C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@@H]%12(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)%12))O)NC(C)=O))O))))O[C@@H]%13CO)NC(=O)C)O))O%14))(C([O-])=O)O[C@H]%15[C@H](O)[C@H](O)CO)"
"13-BETA-D-GALACTOSYL-N-ACETYL-D-GLU" "a lactotetraosylceramide" ["a β-D-galactosyl-(1→3)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)ceramide", "a β-D-galactosyl-(1,3)-N-acetyl-β-D-glucosaminyl-(1,3)-β-D-galactosyl-(1,4)-β-D-glucosyl-(1↔1)-ceramide"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]4(O[C@H](CO)[C@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@H]([C@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](NC(C)=O)3)O))[C@@H](O)4)))NC(=O)[R]"
"13-BETA-D-XYLANS" "a (1->3)-β-D-xylan" ["xylan type X₃"] null null 0 "[C@H]3(O[R2])(OC[C@@H](O)[C@H](O[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@@H]2(OC[C@@H](O)[C@H](O[R1])[C@@H](O)2))O))[C@@H](O)3)"
"13-Sial-Gal-N-glycans" "a {β-D-Gal-(1→4)-β-D-GlcNAc-(1→2)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→4)]-α-D-Man-(1→3)-[α-D-Sial-(2→3)-β-D-Gal-(1→4)-β-D-GlcNAc-(1→2)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" [] null null -1 "CC(=O)N[C@@H]%14([C@@H](O)C[C@](O[C@@H]%13([C@@H](O)[C@H](O[C@H]%12([C@@H]([C@H]([C@@H](O[C@@H]9([C@@H](OC[C@H]3(O[C@@H](O[C@H]2([C@@H]([C@H]([C@H](O[C@@H]1([C@@H](CO)O[C@@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)[C@H](NC(=O)C)[C@@H](O)1))O[C@@H]2CO)NC(=O)C)O))[C@@H](O)[C@H]([C@H](O)3)O[C@@H]6([C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O[C@@H]4(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)4))[C@@H](CO)O5)O))[C@@H](O)[C@@H]([C@H](O6)CO)O[C@@H]7([C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)8))O)NC(C)=O))))O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10([C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@@H]%11(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)%11))O)NC(C)=O)))O[C@@H]%12CO)NC(C)=O)O))O[C@H](CO)[C@H](O)%13))(C([O-])=O)O[C@H]%14[C@H](O)[C@H](O)CO)"
"14-alpha-methylsteroids" "a 14α-methylsteroid" [] null null 0 "CC34(CCC2(C(CCC1(CCCCC(C)12))[C@](C)(CCC([R])3)4))"
"14a-formylsteroids" "a 14α-formylsteroid" [] null null 0 "CC34(CCC2(C(CCC1(CCCCC(C)12))[C@](C=O)(CCC([R])3)4))"
"14a-Hydroxymethylsteroids" "a 14α-hydroxymethylsteroid" [] null null 0 "CC34(CCC2(C(CCC1(CCCCC(C)12))[C@](CO)(CCC([R])3)4))"
"15-ANHYDRO-D-GLUCITOL" "1,5-anhydro-D-glucitol" ["1,5-anhydro-D-sorbitol", "1,5-anhydroglucitol", "1-deoxy-D-glucopyranose"] "C6H12O5" 164.158 0 "C(O)[C@H]1(OC[C@H](O)[C@@H](O)[C@H](O)1)"
"15-DIDEOXY-15-IMINO-D-GALACTITOL" "1,5-dideoxy-1,5-imino-D-galactitol" ["1-deoxygalactonojirimycin"] "C6H14NO4" 164.181 1 "C1([NH2+][C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1)"
"16-alpha-D-Mannosyloligosaccharides" "a (1,6)-α-D-mannan oligosaccharide" ["a (1->6)-α-D-mannose-(1->6)α-D-mannosyl-oligosaccharide", "a (1,6)-α-D-mannosyloligosaccharide"] null null 0 "C(O)[C@H]1(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)1)OC[C@H]2(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)2)OC[C@H]3(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)3)OC[C@H]4(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)4)O[R]))))"
"16S-rRNA-2-O-methylcytidine1402" "a 2'-O-methylcytidine¹⁴⁰² in 16S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 16S rRNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"16S-rRNA-2-O-methylcytidine1409" "a 2'-O-methylcytidine¹⁴⁰⁹ in 16S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 16S rRNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"16S-rRNA-5-O-methylcytosine1407" "a 5-methylcytosine¹⁴⁰⁷ in 16S rRNA" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP([O-])(=O)O[a 16S rRNA])[C@@H](O)2))"
"16S-rRNA-5-O-methylcytosine967" "a 5-methylcytosine⁹⁶⁷ in 16S rRNA" [] null null -2 "Cc1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))=O)N)"
"16S-rRNA-7-methylguanine1405" "an N⁷-methylguanine¹⁴⁰⁵ in 16S rRNA" [] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))3))"
"16S-rRNA-adenine1408" "adenine¹⁴⁰⁸ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-adenine1518-adenine1519" "adenine¹⁵¹⁸/adenine¹⁵¹⁹ in 16S rRNA" [] null null -3 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]6(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])5))(=O)[O-])6)"
"16S-rRNA-Adenines" "an adenine in 16S rRNA" ["16S -rRNA adenine"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-cytidine1402" "a cytidine¹⁴⁰² in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-cytidine1409" "a cytidine¹⁴⁰⁹ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-Cytidines" "a cytidine in 16S rRNA" ["a 16S rRNA cytidine"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-cytosine1407" "a cytosine¹⁴⁰⁷ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-cytosine967" "a cytosine⁹⁶⁷ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-Cytosines" "a cytosine is 16S rRNA" ["16S rRNA cytosine"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-guanine-1207" "a guanine¹²⁰⁷ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-guanine-1405" "a guanine¹⁴⁰⁵ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-guanine-1516" "a guanine¹⁵¹⁶ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-guanine-527" "a guanine⁵²⁷ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-guanine-966" "a guanine⁹⁶⁶ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-guanine1516" "a guanine¹⁵¹⁶ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-Guanines" "a guanine in 16S rRNA" ["16S rRNA guanine"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])3)"
"16S-rRNA-N1-methyladenine1408" "N¹-methyladenine¹⁴⁰⁸ in 16S rRNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)3)))=N)"
"16S-rRNA-N2-methylguanine1207" "an N²-methylguanine¹²⁰⁷ in 16S rRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)3)))"
"16S-rRNA-N2-methylguanine1516" "an N²-methylguanine¹⁵¹⁶ in 16S rRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)3)))"
"16S-rRNA-N2-methylguanine966" "an N²-methylguanine⁹⁶⁶ in 16S rRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)3)))"
"16S-rRNA-N2methylguanine1516" "an N²-methylguanine¹⁵¹⁶ in 16S rRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)3)))"
"16S-rRNA-N3-methyluracil1498" "an N³-methyluracil¹⁴⁹⁸ in 16S rRNA" [] null null -2 "Cn1(c(=O)ccn(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))"
"16S-rRNA-N3-MethylUs" "an N³-methyluridine in 16S rRNA" ["16S rRNA containing N³-methylated uridine"] null null -2 "Cn1(c(=O)ccn(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))"
"16S-rRNA-N4-methylcytidine1402" "an N⁴-methylcytidine¹⁴⁰² in 16S rRNA" [] null null -2 "CNc1(nc(=O)n(cc1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))"
"16S-rRNA-N6-dimethyladenine1518-1519" "N⁶-dimethyladenine¹⁵¹⁸/N⁶-dimethyladenine¹⁵¹⁹in 16S rRNA" [] null null -3 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]6(O[C@@H](n1(c2(c(nc1)c(N(C)C)ncn2)))[C@H](O)[C@H](OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N(C)C)ncn4)))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])5))(=O)[O-])6)"
"16S-rRNA-N7-methylguanine527" "an N⁷-methylguanine⁵²⁷ in 16S rRNA" [] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))3))"
"16S-rRNA-pseudouridine516" "a 16S rRNA pseudouridine⁵¹⁶" [] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))"
"16S-rRNA-Uracil" "a uracil in 16S rRNA" ["16S rRNA uracil"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-uracil1498" "a uracil¹⁴⁹⁸ in 16S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-uridine516" "a uridine⁵¹⁶ in 16S rRNA" ["a 16S rRNA uridine⁵¹⁶"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNA-uridines" "a uridine in 16S rRNA" ["16S rRNA uridine"] null null -2 "C(OP(=O)([O-])O[a 16S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 16S rRNA])[O-])2)"
"16S-rRNAs-Pseudouridines" "a 16S rRNA pseudouridine" ["a pseudouridine in 16S rRNA"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))"
"17-Alpha-Hydroxysteroids" "a 17-α-hydroxysteroid" [] "C19H32O" 276.461 0 "CC24(CCCCC(CCC1(C3(CC[C@@H](O)C(C)(CCC12)3)))4)"
"17-BETA-HYDROXYANDROSTAN-3-ONE" "5-dihydrotestosterone" ["17-β-hydroxyandrostan-3-one"] "C19H30O2" 290.445 0 "C[C@@]34([C@H]2([C@H]([C@H]1([C@@](C)([C@@H](O)CC1)CC2))CCC3CC(=O)CC4))"
"17-beta-Hydroxysteroids" "a 17-β-hydroxysteroid" [] "C19H32O" 276.461 0 "CC24(CCCCC(CCC1(C3(CC[C@H](O)C(C)(CCC12)3)))4)"
"17-DIAMINOHEPTANE" "1,7-diaminoheptane" [] "C7H20N2" 132.248 2 "C(CCCCCC[NH3+])[NH3+]"
"17a-hydroxy-C21-steroids" "a 17α-hydroxy-C₂₁-steroid" [] null null 0 "CC(=O)C2(O)(CCC3(C4(CCC1(CC([R])CCC(C)1C(CCC(C)23)4))))"
"18S-rRNA-adenine1779-adenine1780" "an adenine¹⁷⁷⁹/adenine¹⁷⁸⁰ in 18S rRNA" ["an 18S rRNA adenine¹⁷⁷⁹/adenine¹⁷⁸⁰"] null null -3 "C(OP(O[an 18S rRNA])([O-])=O)[C@H]3(O[C@@H](n1(cnc2(c1ncnc(N)2)))[C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]6(O[C@@H](n4(cnc5(c4ncnc(N)5)))[C@H](O)[C@H](OP(=O)([O-])O[an 18S rRNA])6))"
"18s-rRNA-Adenines" "an adenine in 18S rRNA" ["18s rRNA adenine"] null null -2 "C(OP(=O)([O-])O[an 18S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[an 18S rRNA])[O-])3)"
"18S-rRNA-N6-dimethyladenine1779-1780" "an N⁶-dimethyladenine¹⁷⁷⁹/N⁶-dimethyladenine¹⁷⁸⁰ in 18S rRNA" ["an 18S rRNA N⁶-dimethyladenine¹⁷⁷⁹/N⁶-dimethyladenine¹⁷⁸⁰"] null null -3 "CN(C)c6(c5(ncn([C@@H]4(O[C@H](COP([O-])(=O)O[C@H]3([C@@H](O)[C@H](n1(cnc2(c1ncnc(N(C)C)2)))O[C@H](COP(O[an 18S rRNA])([O-])=O)3))[C@@H](OP(=O)([O-])O[an 18S rRNA])[C@@H](O)4))c5ncn6))"
"18S-rRNA-pseudouridine-1191" "an 18S rRNA pseudouridine¹¹⁹¹" ["a pseudouridine ¹¹⁹¹ in 18S rRNA", "an 18S rRNA pseudouridine ¹¹⁹¹", "an 18S rRNA containing pseudouridine at position 1191", "a pseudouridine¹¹⁹¹ in 18S rRNA"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[an 18S rRNA])[C@@H](OP(=O)(O[an 18S rRNA])[O-])[C@@H](O)2))"
"18S-rRNAs-Pseudouridines" "a 18S rRNA pseudouridine" ["a pseudouridine in 18S rRNA"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[an 18S rRNA])[C@@H](OP(=O)(O[an 18S rRNA])[O-])[C@@H](O)2))"
"1iNisup6sup-ethenoadenine-in-DNA" "1,N⁶-ethenoadenine in DNA" [] null null -2 "c1(n3(c(nc1)c2(ncn(c2nc3)[C@@H]4(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C4))))"
"2-2-HYDROXYACYLSPHINGOSINE" "a 2-(2-hydroxyacyl)sphingosine" ["a N-(2-hydroxyacyl)sphing-4-enine"] null null 0 "CCCCCCCCCCCCC/C=C/C(O)[C@H](CO)NC(=O)C(O)[R]"
"2-2-N-linked-Glycan" "Man₃(GlcNAc)₄-[protein]" ["GnGn-GP", "GnGn-glycopeptide", "{N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,3)-[N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,4)-N-acetyl-β-D-glucosaminyl}-N-Asn-[protein]", "a {β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]", "2,2 N-linked glycan"] null null 0 "CC(N[C@H]7([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]3([C@@H](O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O3)CO)O))O[C@@H]5([C@@H](O[C@H]4([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O4)O))[C@@H](O)[C@@H]([C@H](O5)CO)O)))[C@@H](CO)O6)O))[C@H](O)7))=O"
"2-3-4-Saturated-L-Phosphatidates" "a 2,3,4-saturated 1,2-diacyl-sn-glycerol 3-phosphate" ["a 2,3,4-saturated L-phosphatidate"] null null -2 "C([R1])CCC(=O)OC[C@H](COP([O-])(=O)[O-])OC(CCC[R2])=O"
"2-3-Butanediols" "a 2,3-butanediol" ["a butane-2,3-diol", "a 2,3-butylene glycol"] "C4H10O2" 90.122 0 "CC(C(O)C)O"
"2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE" "a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine-[translation elongation factor 2]" ["diphthine intermediate in eEF-2", "a 2-(3-carboxy-3-aminopropyl)-L-histidine in eEF-2"] null null 0 "C([O-])(=O)[C@@H]([NH3+])CCc1(nc(c[nH]1)C[C@H](N[elongation factor 2])C(=O)[elongation factor 2])"
"2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-" "a 2-[(3S)-3-carboxy-3-(methylammonio)propyl]-L-histidine-[translation elongation factor 2]" ["a [3-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]]-1-carboxy- propyl]-methyl-ammonium", "a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine", "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine in eEF-2"] null null 0 "C[NH2+][C@@H](CCc1(nc(c[nH]1)C[C@H](N[elongation factor 2])C(=O)[elongation factor 2]))C(=O)[O-]"
"2-3-DIHYDROXYBENZOATE" "2,3-dihydroxybenzoate" ["2,3-dihydroxybenzoic acid", "3-hydroxysalicylate", "catechol-3-carboxylate", "2-pyrocatechuate"] "C7H5O4" 153.114 -1 "C(c1(cccc(c1O)O))([O-])=O"
"2-3-DIHYDROXYPHENYL-PROPIONATE" "3-(2,3-dihydroxyphenyl)propanoate" ["3-(2,3-dihydroxyphenyl)propionic acid", "3-(2,3-dihydroxyphenyl)propionate", "3-carboxyethylcatechol"] "C9H9O4" 181.168 -1 "C(CCc1(c(c(ccc1)O)O))([O-])=O"
"2-3-dihydroxypropane-1-sulfonate" "2,3-dihydroxypropane 1-sulfonate" ["3-sulfopropanediol", "DHPS"] "C3H7O5S" 155.145 -1 "C(S(=O)(=O)[O-])C(O)CO"
"2-4-2-N-linked-Glycan" "a {β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-[β-D-GlcNAc-(1→4)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" ["[(2),(4),(2)]-N-linked glycan", "bis-2,2 N-glycan"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]2([C@@H](O)[C@H]([C@H](O[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O))[C@H](O2)CO[C@@H]4([C@@H](O[C@@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O4)CO)O))O[C@@H]6([C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)8))=O"
"2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA" "2'-(5''-phosphoribosyl)-3'-dephospho-CoA" ["2-5-phosphoribosyl-3-dephospho-CoA"] null null -3 "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@@H]2([C@@H](O)[C@@H](O[C@@H]1([C@H](O)[C@H](O)[C@@H](COP(=O)([O-])OC[C@H](N[a protein])C(=O)[a protein])O1))[C@@H](O2)n4(cnc3(c(N)ncnc34))))[C@@H](O)C(=O)NCCC(=O)NCCS"
"2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-" "2'-(5''-triphospho-α-D-ribosyl)-3'-dephospho-CoA" ["2-5-triphosphoribosyl-3-dephospho-CoA", "2'-(5-triphosphoribosyl)-3'-dephospho-CoA"] "C26H40N7O26P5S" 1053.562 -6 "CC(C)(COP(OP(OC[C@H]4(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O[C@@H]3([C@H](O)[C@H](O)[C@@H](COP([O-])(OP([O-])(OP([O-])([O-])=O)=O)=O)O3))[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)C(=O)NCCC(=O)NCCS"
"2-ACETO-2-HYDROXY-BUTYRATE" "(S)-2-aceto-2-hydroxybutanoate" ["(S)-2-aceto-2-hydroxy-butyrate", "(S)-2-hydroxy-2-ethyl-3-oxobutanoate"] "C6H9O4" 145.135 -1 "CC[C@@](O)(C(=O)[O-])C(C)=O"
"2-ACETO-LACTATE" "(S)-2-acetolactate" ["(S)-2-hydroxy-2-methyl-3-oxobutanoate", "α-acetolactate", "(2S)-2-hydroxy-2-methyl-3-oxobutanoate"] "C5H7O4" 131.108 -1 "CC(=O)[C@](C)(O)C(=O)[O-]"
"2-Acyl-glycero-3-phosphoethanolamine" "2-acyl-sn-glycero-3-phosphoethanolamine" [] null null 0 "C(OP([O-])(=O)OC[C@@H](CO)OC(=O)[R])C[NH3+]"
"2-ACYL-GPE" "a 1-lysophosphatidylethanolamine" ["2-acyl-GPE", "O-(2-acyl-sn-glycero-3-phospho)-ethanolamine", "a 2-acyl-1-lyso-sn-glycero-3-phosphoethanolamine", "a 2-acyl-sn-glycero-3-phosphoethanolamine", "a 2-acyl-1-lysophosphatidylethanolamine"] null null 0 "C(COP([O-])(OC[C@@H](CO)OC(=O)[R])=O)[NH3+]"
"2-Acyl-sn-glycerol-3-phosphates" "a 1-lysophosphatidate" ["a 2-acyl-sn-glycerol 3P", "a 2-acyl-sn-glycerol 3-phosphate", "a 1-lyso-LPA", "a 1-lyso-phosphatidic acid", "a 1-lyso-phosphatidate"] null null -2 "C(=O)([R])O[C@H](CO)COP([O-])(=O)[O-]"
"2-Acylglycero-Phosphocholines" "a 1-lysophosphatidylcholine" ["a 2-acylglycero-3-phosphocholine", "a L-1-lysolecithin", "a 1-lyso-2-acyl-sn-glycero-3-phosphocholine", "a 1-lysolecithin", "a β-lysophosphatidylcholine", "a 2-acylglycerophosphocholine", "a 2-acyl 1-lyso-sn-glycero-3-phosphatidylcholine", "a 2-acyl-sn-glycero-3-phosphocholine"] null null 0 "C([N+](C)(C)C)COP([O-])(=O)OC[C@H](OC([R])=O)CO"
"2-acylphloroglucinol-1-glucosides" "a 2-acylphloroglucinol 1-O-β-D-glucoside" [] null null 0 "C([R])(c1(c(cc(cc1O)O)O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2)))=O"
"2-Alkyl-3-hydroxy-fatty-acids" "a (2R,3S)-2-alkyl-3-hydroxyalkanoate" [] null null -1 "C(=O)([O-])[C@H]([R1])[C@H]([R2])O"
"2-Alkyl-Dinitrophenol-Derivatives" "a 2-alkyl-dinitrophenol derivative" [] null null 0 "C([R1])c1(c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1)"
"2-ALPHA-HYDROXYETHYL-THPP" "2-(α-hydroxyethyl)thiamine diphosphate" ["2-(α-hydroxyethyl)-TPP", "2-(α-hydroxyethyl)-ThPP"] "C14H20N4O8P2S" 466.341 -2 "Cc2([n+](Cc1(c(nc(C)nc1)N))c(C(O)C)sc(CCOP([O-])(=O)OP([O-])(=O)[O-])2)"
"2-Alpha-Mannosyl-Heteroglycans" "2-(α-D-mannosyl)-heteroglycan" [] null null 0 null
"2-AMINO-4-OXO-PENTOATE" "2-amino-4-oxo-pentoate" [] "C5H9NO3" 131.131 0 "CC(=O)CC([NH3+])C([O-])=O"
"2-AMINOACRYLATE" "2-aminoprop-2-enoate" ["2-aminoacrylate", "α-aminoacrylate", "2-aminoacrylic acid", "2,3-didehydroalanine", "α,β-dehydroalanine", "anhydroserine 2-aminopropenoic acid", "dehydroalanine"] "C3H5NO2" 87.078 0 "C=C([NH3+])C(=O)[O-]"
"2-Aminobutyrate" "2-aminobutanoate" ["DL-a-amino-N-butyric acid", "2-aminobutyric acid", "2-amino-n-butyric acid", "butyrine", "α-aminobutyric acid", "D,L-α-amino-N-butyrate", "2-aminobutyrate", "D,L-α-amino-N-butyric acid", "2-aminobutanoic acid"] "C4H9NO2" 103.121 0 "CCC([NH3+])C(=O)[O-]"
"2-AMINOMALONATE-SEMIALDEHYDE" "3-oxo-L-alanine" ["FGly", "(S)-C^α-formylglycine", "2-aminomalonate semialdehyde", "(S)-formylglycine"] "C3H5NO3" 103.077 0 "C(=O)[C@H]([NH3+])C(=O)[O-]"
"2-Arylethylamines" "a 2-arylethylamine" [] null null 1 "C([NH3+])C[R]"
"2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE" "2-C-methyl-D-erythritol 4-phosphate" ["2-methylerylthritol 4-phosphate"] "C5H11O7P" 214.111 -2 "C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O"
"2-CARBOXYMUCONATE" "2-carboxymuconate" [] "C7H3O6" 183.097 -3 "C(/C=C(C(=O)[O-])C(=O)[O-])=C\C(=O)[O-]"
"2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE" "(2R,3S)-3-isopropylmalate" ["2-D-threo-hydroxy-3-carboxy-isocaproate", "3-carboxy-2-hydroxy-4-methylpentanoate", "β-isopropylmalate", "3-isopropylmalate"] "C7H10O5" 174.153 -2 "CC(C)[C@H](C([O-])=O)[C@H](C([O-])=O)O"
"2-DEHYDRO-3-DEOXY-D-GALACTONATE" "2-dehydro-3-deoxy-D-galactonate" ["2-dehydro-3-deoxygalactonate", "2-keto-3-deoxygalactonate", "2-keto-3-deoxy-D-galactonate"] "C6H9O6" 177.133 -1 "C(O)[C@@H](O)[C@H](O)CC(C(=O)[O-])=O"
"2-DEHYDRO-3-DEOXY-D-GLUCONATE" "2-dehydro-3-deoxy-D-gluconate" ["2-keto-3-deoxy-D-gluconic acid", "2-keto-3-deoxy-D-gluconate", "3-deoxy-2-oxo-D-gluconate", "2-keto-3-deoxygluconate", "3-deoxy-D-erythro-hex-2-ulosonic acid", "D-KDGlu"] "C6H9O6" 177.133 -1 "C(=O)([O-])C(=O)C[C@H](O)[C@H](O)CO"
"2-DEHYDROPANTOATE" "2-dehydropantoate" ["ketopantoate", "2-ketopantoate"] "C6H9O4" 145.135 -1 "CC(C(=O)C([O-])=O)(CO)C"
"2-DEHYDROPANTOYL-LACTONE" "2-dehydropantolactone" ["2-oxopantoyl lactone", "2-dehydropantoyl lactone"] "C6H8O3" 128.127 0 "CC1(COC(C1=O)=O)C"
"2-Dehydropyranoses" "a 2-dehydropyranose" [] "C6H10O6" 178.141 0 "C(O)C1(C(O)C(O)C(=O)C(O)O1)"
"2-DEOXY-D-GLUCOSE" "2-deoxy-D-glucose" ["2-deoxyglucose"] "C6H12O5" 164.158 0 "C(O)[C@H]1(OC(O)C[C@@H](O)[C@H](O)1)"
"2-DEOXY-D-GLUCOSE-6-PHOSPHATE" "2-deoxy-D-glucose 6-phosphate" [] "C6H11O8P" 242.122 -2 "C(OP([O-])(=O)[O-])[C@H]1(OC(O)C[C@@H](O)[C@H](O)1)"
"2-DEOXYGLUCOSE-6-PHOSPHATE" "2-deoxyglucose 6-phosphate" [] "C6H11O8P" 242.122 -2 "C(C[C@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=O"
"2-Deoxypentoses" "a 2-deoxypentose" ["3,4,5-trihydroxypentanal"] "C5H10O4" 134.132 0 "C(C=O)C(O)C(O)CO"
"2-DEOXYRIBOSE" "2-deoxy-D-ribose" ["deoxyribose", "2-deoxyribose", "2-deoxy-D-erythro-pentose"] "C5H10O4" 134.132 0 "C(O)[C@@H](O)[C@@H](O)CC=O"
"2-DH-3-DO-D-ARABINONATE" "2-dehydro-3-deoxy-D-pentonate" ["2-dehydro-3-deoxy-D-xylonate", "2-dehydro-3-deoxy-D-arabinonate", "2-keto-3-deoxy-D-arabinonate", "2-keto-3-deoxy-D-xylonate", "2-keto-3-deoxy-D-pentonate"] "C5H7O5" 147.107 -1 "C(O)[C@@H](O)CC(=O)C(=O)[O-]"
"2-Halobenzoate" "2-halobenzoate" ["2-halobenzoic acid"] null null -1 "C(c1(c([X])cccc1))([O-])=O"
"2-HEXADECENOATES" "a 2-hexadecenoate" ["16:1Δ2", "2-hexadecenoic acid"] null null 0 null
"2-Hydroxy-2-methylbutyronitriles" "2-hydroxy-2-methylbutanenitrile" ["2-hydroxy-2-methylbutyronitrile"] "C5H9NO" 99.132 0 "CCC(C)(O)C#N"
"2-HYDROXY-2-METHYLPROPANENITRILE" "2-hydroxy-2-methylpropanenitrile" ["acetone cyanohydrin", "2-hydroxyisobutyronitrile"] "C4H7NO" 85.105 0 "CC(O)(C)C#N"
"2-Hydroxy-carboxylates" "a 2-hydroxy carboxylate" ["a 2-hydroxy carboxylic acid"] null null -1 "C([R])(O)C([O-])=O"
"2-Hydroxy-Fatty-Acids" "a 2-hydroxy fatty acid" ["a 2-OH fatty acid", "an alpha-Hydroxy fatty acid", "an α-OH fatty acid", "an α-hydroxy fatty acid"] null null -1 "C(O)([R])C([O-])=O"
"2-hydroxyacyl-glutathiones" "S-(2-hydroxyacyl)glutathione" [] null null -1 "C(O)([R])C(=O)SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"2-HYDROXYGLUTARIC_ACID" "2-hydroxyglutarate" ["2-hydroxyglutaric acid", "α-hydroxyglutarate", "α-hydroxy-glutarate", "2-hydroxypentanedioic acid"] "C5H6O5" 146.099 -2 "C(CC(=O)[O-])C(O)C(=O)[O-]"
"2-KETO-3-DEOXY-6-P-GLUCONATE" "2-dehydro-3-deoxy-D-gluconate 6-phosphate" ["2-keto-3-deoxy-6-phospho-D-gluconate", "2-dehydro-3-deoxy-6-phospho-D-gluconate", "2-keto-3-deoxy-6-phospho-gluconate", "6-phospho-2-dehydro-3-deoxy-D-gluconate", "2-keto-3-deoxy-6-phosphogluconate", "2-keto-3-deoxy-6-P-gluconate", "6-p-2-k-3-deo-gluconate", "6-phospho-2-keto-3-deoxygluconate", "6-phospho-2-dehydro-3-deoxygluconate", "2-keto-3-deoxygluconate-6-P", "3-deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate", "3-deoxy-D-erythro-hex-2-ulosonate-6-phosphate", "KDPG"] "C6H8O9P" 255.098 -3 "C(=O)([O-])C(=O)C[C@H](O)[C@H](O)COP([O-])(=O)[O-]"
"2-KETO-3-DEOXY-D-GLUCARATE" "(2S,3S)-2,3-dihydroxy-5-oxohexanedioate" ["3-deoxy-L-allo-hex-2-ulosarate"] "C6H6O7" 190.109 -2 "C(C(C[C@@H]([C@@H](C([O-])=O)O)O)=O)([O-])=O"
"2-KETO-3-METHYL-VALERATE" "(3S)-3-methyl-2-oxopentanoate" ["(S)-3-methyl-2-oxopentanoate", "α-keto-methylvalerate", "2-oxo-3-methylvalerate", "(S)-2-oxo-3-methylpentanoate", "(S)-3-methyl-2-oxovalerate", "2-oxo-3-methylpentanoate", "3-methyl-2-oxopentanoate", "α-keto-β-methyl-valerate", "2-keto-3-methyl-valerate", "2-keto-isoleucine"] "C6H9O3" 129.135 -1 "CC[C@H](C)C(=O)C([O-])=O"
"2-KETO-GLUTARAMATE" "2-oxoglutaramate" ["2-keto-glutaramate"] "C5H6NO4" 144.107 -1 "C(CC(N)=O)C(=O)C(=O)[O-]"
"2-KETO-ISOVALERATE" "3-methyl-2-oxobutanoate" ["2-oxo-3-methylbutanoate", "2-oxoisovalerate", "α-keto-isovaleric acid", "α-ketoisopentanoic acid", "α-keto-isovalerate", "α-oxoisovalerate", "α-ketovaline", "2-keto-isovalerate", "2-ketovaline", "α-keto-valine", "2-oxoisopentanoate", "2-keto-3-methylbutyric acid", "3-methyl-2-oxobutyrate"] "C5H7O3" 115.108 -1 "CC(C(C([O-])=O)=O)C"
"2-KETOGLUTARATE" "2-oxoglutarate" ["ketoglutarate", "α-ketoglutarate", "2-oxoglutaric acid", "α-ketoglutaric acid", "α-oxoglutarate", "2-ketoglutaric acid", "2-ketoglutarate", "2-oxopentanedionic acid", "2-oxopentanedionate", "a-ketoglutaric acid"] "C5H4O5" 144.084 -2 "C(CC([O-])=O)C(=O)C([O-])=O"
"2-Lyso-phospholipids" "a 2-lysophospholipid" [] null null -1 "C(OP([O-])(=O)O[R2])[C@H](O)COC(=O)[R1]"
"2-Lyso-Plasmalogens" "a 2-lysoplasmalogen" ["1-radyl-2-lyso-sn-glycero-3-phosphocholine", "1-organyl-2-lyso-sn-glycero-3-phosphocholine", "a 1-O-(1Z-alk-1-enyl)-2-lyso-sn-glycero-3-phospholipid"] null null -1 "C(\[R1])=C\OC[C@@H](O)COP([O-])(=O)O[R2]"
"2-Lyso-Plasmanyl-Phospholipids" "a 2-lysoplasmanyl phospholipid" [] null null -1 "C(OP([O-])(=O)O[R2])[C@H](O)COC[R1]"
"2-Lysophosphatidylcholines" "a 2-lysophosphatidylcholine" ["alpha-acylglycerophosphocholine", "1-acylglycerophosphocholine", "a 1-acyl-sn-glycerol-3-phosphocholine", "a 1-acyl-sn-glycero-3-phosphocholine", "a 1-acylglycero-3-phosphocholine", "2-lysolecithin"] null null 0 "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([R])=O)O"
"2-LYSOPHOSPHATIDYLETHANOLAMINES" "a 2-lysophosphatidylethanolamine" ["L-2-lyso-phosphatidyl-ethanolamine", "a 1-acyl-2-lyso-phosphatidylethanolamine"] null null 0 "C(C[NH3+])OP(OC[C@@H](COC([R])=O)O)([O-])=O"
"2-Lysophosphatidylglycerols" "a 2-lysophosphatidylglycerol" ["1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)", "1-acyl-sn-glycero-3-phosphonato-(1'-sn-glycerol)"] null null -1 "C([C@H](O)COP([O-])(=O)OC[C@@H](COC([R])=O)O)O"
"2-Me-Branched-234-Sat-FA" "a 2-methyl branched 2,3,4-saturated fatty acid" [] null null -1 "C([R])CC(C)C([O-])=O"
"2-Me-Branched-234-Sat-FALD" "a 2-methyl branched 2,3,4-saturated fatty aldehyde" [] null null 0 "C([R])CC(C)C=O"
"2-Me-Branched-234-Sat-Fatty-Acyl-CoA" "a 2-methyl branched 2,3,4-saturated fatty acyl-CoA" [] null null -4 "C([R])CC(C)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"2-MERCAPTOETHANOL" "2-sulfanylethan-1-ol" ["hydroxyethyl sulfide", "β-mercaptoethanol", "2-mercaptoethanol"] "C2H6OS" 78.129 0 "C(O)CS"
"2-Methoxy-6-Polyprenyl-14-Benzoquinols" "a 2-methoxy-6-(all-trans-polyprenyl)benzene-1,4-diol" ["a 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol"] null null 0 "CC(/C[R])=C\Cc1(c(c(OC)cc(O)c1)O)"
"2-Methoxy-6-polyprenyl-phenols" "a 2-methoxy-6-(all-trans-polyprenyl)phenol" [] null null 0 "CC(/C[R])=C\Cc1(cccc(OC)c1O)"
"2-METHYLMALEATE" "citraconate" ["2-methylmaleate", "citraconic acid", "methylmaleic acid"] "C5H4O4" 128.084 -2 "CC(\C(=O)[O-])=C\C([O-])=O"
"2-MT-N6-L-THR-carbamoyladenine37-tRNAs" "a 2-methylsulfanyl-N⁶-L-threonylcarbamoyladenine³⁷ in tRNA" [] null null -3 "C[C@@H](O)[C@H](NC(Nc1(nc(SC)nc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3))))=O)C([O-])=O"
"2-N-linked-Glycan" "Man₃(GlcNAc)₃-[protein]" ["a {β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]", "0,2 N-linked glycan"] null null 0 "CC(N[C@H]6([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO)O))O[C@@H]4([C@@H](O[C@H]3([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O3)O))[C@@H](O)[C@@H]([C@H](O4)CO)O)))[C@@H](CO)O5)O))[C@H](O)6))=O"
"2-NUCLEOTIDYLGENTAMICIN" "a 2-nucleotidylgentamicin" ["a 2''-nucleotidylgentamicin"] null null 1 "[C@@H]4(O[C@@H]3([C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]1(OC[C@@H]([R6])[C@H]([R5])[C@@H](O)1))[C@@H](OP(=O)([O-])OC[C@@H]2([C@@H](O)[C@@H]([R])[C@H]([a nucleobase])O2))3))(O[C@H](C[R4])[C@@H]([R3])[C@H]([R2])[C@@H]([R1])4)"
"2-O-acetyl-Rhamnogalacturns" "a 2-O-acetylated rhamnogalacturonan I" [] null null 0 "C[C@H]4([C@H](O)[C@@H](O)[C@@H](O[C@H]3(O[C@@H]([C@H](O[C@@H]1(O[C@H]([C@H](O)[C@H]([C@H]1O[C@H]2(O[C@@H]([C@@H]([C@@H]([C@H]2OC(C)=O)O)O[R1])C(O)=O))O)C))[C@@H]([C@H]3OC(C)=O)O)C(=O)O))[C@@H](O4)O[R2])"
"2-O-ALPHA-MANNOSYL-D-GLYCERATE" "2-O-(α-D-mannosyl)-D-glycerate" ["2-O-(α-D-mannopyranosyl)-D-glycerate", "mannosylglycerate"] "C9H15O9" 267.212 -1 "C(O)[C@H]1(O[C@H](O[C@H](CO)C(=O)[O-])[C@@H](O)[C@@H](O)[C@H](O)1)"
"2-O-MeCytidine4-tRNAGLY-GCC" "a 2'-O-methylcytidine⁴ in tRNA^Gly (GCC)" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a tRNA^Gly])[O-])[C@@H](COP(=O)([O-])O[a tRNA^Gly])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"2-O-MeGuan-34-tRNAs" "a 2'-O-methylguanosine³⁴ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](OC)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"2-o-methyladenosine-rRNAs" "a 2'-O-methyladenosine in rRNA" [] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](COP(=O)([O-])O[a ribosomal RNA])O[C@@H](n1(c2(c(nc1)c(N)ncn2)))3)"
"2-O-Methylcytidine-32-tRNAs" "a 2'-O-methylcytidine³² in tRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"2-O-Methylcytidine-34-tRNAs" "a 2'-O-methylcytidine³⁴ in tRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"2-O-methylcytidine-56-tRNAs" "a 2'-O-methylcytidine⁵⁶ in tRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"2-O-methylguanosine-2922-in-27S-pre-rRNA" "a 2-O-methylguanosine²⁹²² in 27S pre-rRNA" [] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](COP(=O)([O-])O[a ribosomal RNA])O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))3)"
"2-O-Methylguanosine18" "a 2'-O-methylguanosine¹⁸ in tRNA" [] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))3)"
"2-O-Methyluridine-Containing-rRNAs" "a 2'-O-methyluridine in 21S rRNA" ["2'-O-methyluridine-containing rRNA"] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 21S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 21S rRNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"2-O-methyluridine2479-in-23S-rRNA" "a 2'-O-methyluridine²⁴⁷⁹ in 23S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 23S rRNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"2-O-Methyluridine32-tRNA" "a 2'-O-methyluridine³² in tRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"2-O-Methyluridine44-tRNASer" "a 2'-O-methyluridine⁴⁴ in tRNA^ser" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a tRNA^ser])[O-])[C@@H](COP(=O)([O-])O[a tRNA^ser])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"2-OCTAPRENYL-6-HYDROXYPHENOL" "3-(all-trans-octaprenyl)benzene-1,2-diol" ["2-octaprenyl-6-hydroxyphenol"] "C46H70O2" 655.058 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(O)c(O)ccc1)"
"2-OCTAPRENYL-6-METHOXYPHENOL" "2-methoxy-6-(all-trans-octaprenyl)phenol" ["2-methoxy-6-all-trans-octaprenylphenol", "2-octaprenyl-6-methoxyphenol"] "C47H72O2" 669.085 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(O)c(OC)ccc1)"
"2-OCTAPRENYLPHENOL" "2-(all-trans-octaprenyl)phenol" ["2-octaprenylphenol"] "C46H70O" 639.058 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(O)cccc1)"
"2-OH-3-Methyl-Saturated-Fatty-Acyl-CoA" "a 2-hydroxy-3-methyl-branched 2,3,4-saturated fatty acyl-CoA" [] null null -4 "CC(C[R])C(O)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"2-OH-4-IPCH-1-carboxyl-CoA" "2-hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA" [] "C31H46N7O18P3S" 929.722 -4 "C=C(C1(CCC(C(O)C1)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-])=O))C"
"2-OH-Ornithine-Lipids" "a 2-hydroxyornithine lipid" [] null null 0 "C([R1])[C@@H](OC(C(O)[R2])=O)CC(=O)N[C@H](C([O-])=O)CCC[NH3+]"
"2-Or-3-Hydroxy-Fatty-Acids" "a 3- or 2-hydroxy fatty acid" [] null null 0 null
"2-OXINDOLE-3-ACETYL-HEXOSE" "a 2-oxindole-3-acetyl-hexose" [] "C16H19NO8" 353.328 0 "C(O)C3(O[C@@H](OC(=O)CC1(C(=O)Nc2(ccccc12)))C(O)C(O)C(O)3)"
"2-Oxo-4-IPCH-1-carboxyl-CoA" "2-oxo-4-Isopropenylcyclohexane-1-carboxyl-CoA" [] "C31H44N7O18P3S" 927.706 -4 "C=C(C1(CCC(C(=O)C1)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-])=O))C"
"2-Oxo-Acids" "a 2-oxo acid" ["a keto acid", "a α keto acid", "2-oxo acid"] null null -1 "C(=O)([R])C(=O)[O-]"
"2-Oxo-carboxylates" "a 2-oxo carboxylate" ["2-oxo acid", "an α keto acid", "a keto acid", "a 2-oxo acid", "a 2-ketocarboxylate"] null null -1 "C([R])(=O)C([O-])=O"
"2-OXOBUTANOATE" "2-oxobutanoate" ["2-oxobutyrate", "2-ketobutyrate", "2-oxobutyric acid", "α-oxobutyric acid", "α-ketobutyrate", "α-ketobutyric acid", "2-oxo-butyrate", "2-keto-butyrate", "2-ketobutyric acid", "a-ketobutyric acid"] "C4H5O3" 101.082 -1 "CCC(=O)C(=O)[O-]"
"2-Palmitoleoyl-L-Phosphatidate" "a 1-acyl-2-palmitoleoyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)[R]"
"2-Palmitoyl-L-Phosphatidate" "a 1-acyl-2-palmitoyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)[R]"
"2-PG" "2-phospho-D-glycerate" ["2-phospho-(D)-glycerate", "2-phospho-(R)-glycerate", "2-phospho-D-glyceric acid", "2-P-D-glycerate", "D-glycerate 2-phosphate", "D-2-phosphoglycerate", "D-2-phosphoglyceric acid"] "C3H4O7P" 183.034 -3 "C(=O)([O-])[C@H](OP(=O)([O-])[O-])CO"
"2-Phenyloxirane" "styrene oxide" ["2-phenyloxirane"] "C8H8O" 120.151 0 "C1(OC1c2(ccccc2))"
"2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET" "2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol" ["CDP-ME-2P", "CDP-methyl-D-erylthritol 2-phosphate", "4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate", "4-diphosphocytidyl-2-C-methylerythritol 2-phosphate"] "C14H22N3O17P3" 597.259 -4 "C[C@](OP([O-])([O-])=O)(CO)[C@H](O)COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O"
"2-Polyprenyl-Phenol" "a 2-(all-trans-polyprenyl)phenol" [] null null 0 "CC(/C[R])=C\Cc1(c(O)cccc1)"
"2-Prime-Hydroxyisoflavones" "a 2'-hydroxyisoflavone" [] null null 0 "c3([R3])(c([R2])c([R1])c(O)c(C1(\C(=O)c2(c(OC(/[R9])=1)c([R8])c([R7])c([R6])c([R5])2)))c([R4])3)"
"2-Prime-Ribonucleoside-Monophosphates" "a ribonucleoside 2'-phosphate" ["nucleoside-2'-phosphate", "nucleoside 2'-phosphate", "a 2'-ribonucleotide"] null null -2 "C(O)[C@H]1(O[C@@H]([a nucleobase])[C@H](OP([O-])(=O)[O-])[C@H](O)1)"
"2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA" "2-protocatechuoylphloroglucinolcarboxylate" ["2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate", "2-protocatechuoyl-phloroglucinol carboxylic acid"] "C14H9O8" 305.22 -1 "C(c1(c(cc(O)cc(O)1)OC(c2(ccc(c(c2)O)O))=O))([O-])=O"
"2-Pyranones" "a 2-pyrone" ["a 2-oxo-2H-pyran", "a 2H-pyran-2-one", "an α-pyrone", "a pyran-2-one"] null null 0 null
"2-Stearoyl-L-Phosphatidate" "a 1-acyl-2-stearoyl-sn-glycerol 3-phosphate" [] null null -2 "CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)([O-])[O-])COC(=O)[R]"
"2-Thiocytosine-32-In-tRNAs" "a 2-thiocytosine³² in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(C(/N=C(\C=C/1)/N)=S))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"2-THIOURIDINE" "2-thiouridine" ["s²U"] "C9H12N2O5S" 260.264 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](N1(\C=C/C(=O)NC1=S))O2)O)O)"
"2-trans-4-cis-dienoyl-CoAs" "a (2E,4Z)-2,4-dienoyl-CoA" ["a 2-trans-4-cis-dienoyl-CoA"] null null -4 "C(\[R])=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"20-Glc-Glc-Protopanaxadiol-ginsenosides" "a protopanaxadiol-type ginsenoside with two glucosyl residues at position 20" [] null null 0 "CC(C)=CCC[C@](C)(O[C@H]2([C@H](O)[C@H]([C@H](O)[C@@H](CO[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1))O2)O))[C@@H]3(CC[C@@]4([C@@H]3[C@H](O)C[C@H]5([C@@]4(C)CC[C@H]6([C@]5(C)CC[C@@H](C(C)(C)6)O[R])))C)"
"20-Glc-Protopanaxadiol-ginsenosides" "a protopanaxadiol-type ginsenoside with a single glucosyl residue at position 20" [] null null 0 "CC(C)=CCC[C@](C)(O[C@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O))[C@@H]2(CC[C@@]3([C@@H]2[C@H](O)C[C@H]4([C@@]3(C)CC[C@H]5([C@]4(C)CC[C@@H](C(C)(C)5)O[R])))C)"
"20-Gly-Glc-Protopanaxadiol-ginsenosides" "a protopanaxadiol-type ginsenoside with two glycosyl residues at position 20" [] null null 0 "CC(C)=CCC[C@](C)(O[C@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CO[R2])O1)O))[C@@H]2(CC[C@@]3([C@@H]2[C@H](O)C[C@H]4([C@@]3(C)CC[C@H]5([C@]4(C)CC[C@@H](C(C)(C)5)O[R1])))C)"
"21-Hydroxysteroids" "a 21-hydroxy-C₂₁-steroid" ["a 21-hydroxysteroid"] null null 0 "CC24(CCC([R])CC(CCC1(C3(CCC(C(=O)CO)C(C)(CCC12)3)))4)"
"21S-rRNA-2-O-methyluridine2791" "a 2'-O-methyluridine²⁷⁹¹ in 21S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 21S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 21S rRNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"21S-rRNA-Pseudouridine-2819" "a 21S rRNA pseudouridine ²⁸¹⁹" ["a pseudouridine ²⁸¹⁹ in 21S rRNA"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 21S rRNA])[C@@H](OP(=O)(O[a 21S rRNA])[O-])[C@@H](O)2))"
"21S-rRNA-uridine-2791" "a uridine²⁷⁹¹ in 21S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 21S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 21S rRNA])[O-])2)"
"21S-rRNA-uridine-2819" "a uridine²⁸¹⁹ in 21S rRNA" ["21S rRNA uridine²⁸¹⁹"] null null -2 "C(OP(=O)([O-])O[a 21S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 21S rRNA])[O-])2)"
"21S-rRNA-Uridines" "a uridine in 21S rRNA" ["21S rRNA uridine"] null null -2 "C(OP(=O)([O-])O[a 21S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 21S rRNA])[O-])2)"
"21S-rRNAs-Pseudouridines" "a 21S rRNA pseudouridine" ["a 21S rRNA containing pseudouridine", "a pseudouridine in 21S rRNA"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 21S rRNA])[C@@H](OP(=O)(O[a 21S rRNA])[O-])[C@@H](O)2))"
"23-24-Dihydrocucurbitacins" "a 23,24-dihydrocucurbitacin" [] null null 0 "CC(=O)OC(C)(C)CCC([C@@](C)(C2([C@@H](C[C@@]3(C)(C4(C/C=C1([C@@H](C[C@@H](C(C(C)(C)1)=O)O)[C@](C(C[C@](C)23)=O)4[R]))))O))O)=O"
"23-Diaminopropanoate" "2,3-diaminopropanoate" ["2,3-diaminopropionate", "2,3-diaminopropionic acid", "2,3-diaminopropanoic acid", "3-aminoalanine zwitterion", "2-amino-3-ammoniopropanoate"] "C3H9N2O2" 105.116 1 "C([NH3+])C(C(=O)[O-])[NH3+]"
"23-Didehydropyranoses" "a 2,3-didehydropyranose" [] "C6H10O6" 178.141 0 "C(O)C1(OC(\O)=C(C(O)C(O)1)/O)"
"23-DIMERCAPTOPROPAN-1-OL" "2,3-bis(sulfanyl)propan-1-ol" ["2,3-mercaptopropanol", "dithioglycerine", "2,3-dimercaptopropanol", "2,3-dithiopropanol", "1,2-dithioglycerol", "dimercaprol"] "C3H8OS2" 124.216 0 "C(O)C(S)CS"
"23-DIPHOSPHOGLYCERATE" "2,3-diphospho-D-glycerate" ["2,3-bisphosphoglycerate", "D-Greenwald ester", "2,3-P₂-D-glycerate", "2,3-bisphospho-D-glycerate", "2,3-diphosphoglycerate", "DPG", "2,3-bisPGA", "(2R)-2,3-bisphosphoglycerate"] "C3H3O10P2" 260.998 -5 "C(OP([O-])(=O)[O-])[C@@H](OP(=O)([O-])[O-])C(=O)[O-]"
"23-PENTANEDIONE" "2,3-pentane-dione" [] "C5H8O2" 100.117 0 "CCC(=O)C(=O)C"
"23S-rRNA-2-8-dimethyladenine2503" "2,8-dimethyladenine²⁵⁰³ in 23S rRNA" [] null null -2 "Cc1(nc2(n(c(C)nc(c(N)n1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-2-methyladenine2503" "a 2-methyladenine²⁵⁰³ in 23S rRNA" [] null null -2 "Cc1(nc2(n(cnc(c(N)n1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-2-O-methyladenosine1067" "2-O-methyladenosine¹⁰⁶⁷ in 23S rRNA" [] null null -2 "Cc1(nc2(n(cnc(c(N)n1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-2-O-methylcytidine1920" "a 2'-O-methylcytidine¹⁹²⁰ in 23S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 23S rRNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"23S-rRNA-2-O-methylcytidine2498" "a 2-O-methylcytidine²⁴⁹⁸ in 23S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 23S rRNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"23S-rRNA-2-O-methylguanosine2251" "2-O-methylguanosine²²⁵¹ in 23S rRNA" [] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 23S rRNA])O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))3)"
"23S-rRNA-2-O-methyluridine2552" "a 2'-O-methyluridine²⁵⁵² in 23S rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 23S rRNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"23S-rRNA-5-Methyl-Uridines" "a 5-methyluridine in 23S rRNA" ["a 23S-rRNA 5-methyluridine", "23S-rRNA 5-methyluridine"] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-5-methylcytosine1962" "a 5-methylcytosine¹⁹⁶² in 23S rRNA" [] null null -2 "Cc1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))=O)N)"
"23S-rRNA-5-methyluracil1939" "a 5-methyluracil¹⁹³⁹ in 23S rRNA" [] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-5-methyluracil747" "a 5-methyluracil⁷⁴⁷ in 23S rRNA" [] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-8-methyladenine2503" "8-methyladenine²⁵⁰³ in 23S rRNA" [] null null -2 "Cc1(n(c2(c(n1)c(N)ncn2))[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3))"
"23S-rRNA-adenine-1618" "adenine¹⁶¹⁸ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-adenine-2030" "adenine²⁰³⁰ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-adenine-2085" "adenine²⁰⁸⁵ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-adenine-2503" "adenine²⁵⁰³ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-Adenines" "an adenine in 23S rRNA" ["23S rRNA adenine"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-adenosine-1067" "adenosine¹⁰⁶⁷ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-Adenosines" "23S rRNA adenosine" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-cytidine-1920" "a cytidine¹⁹²⁰ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-cytidine-2498" "a cytidine²⁴⁹⁸ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-Cytidines" "a cytidine in 23S rRNA" ["a 23S rRNA cytidine"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-cytosine-1962" "a cytosine¹⁹⁶² in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-cytosine-2501" "a cytosine²⁵⁰¹ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(N)nc1=O))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-Cytosines" "a cytosine in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-guanine-1835" "a guanine¹⁸³⁵ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-guanine-2069" "a guanine²⁰⁶⁹ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-guanine-2445" "a guanine²⁴⁴⁵ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-guanine-2551" "guanosine²²⁵¹ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-guanine-745" "a guanine⁷⁴⁵ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-guanine-748" "a guanine⁷⁴⁸ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-Guanines" "a guanine in 23S rRNA" ["a 23S rRNA guanine"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-Guanosines" "a guanosine in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"23S-rRNA-N1-methylguanine745" "an N¹-methylguanine⁷⁴⁵ in 23S rRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-N1-methylguanine748" "an N¹-methylguanine⁷⁴⁸ in 23S rRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-N2-methylguanine1835" "an N²-methylguanine¹⁸³⁵ in 23S rRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-RRNA-N2-METHYLGUANINE2445" "an N²-methylguanine²⁴⁴⁵ in 23S rRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-N3-methylpseudouridine1915" "an N³-methylpseudouridine¹⁹¹⁵ in 23S rRNA" ["a 23S rRNA N³-methylpseudouridine¹⁹¹⁵"] null null -2 "Cn1(c(=O)[nH]cc(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-N6-dimethyladenine2085" "N⁶-dimethyladenine²⁰⁸⁵ in 23S rRNA" [] null null -2 "CN(C)c1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-N6-m-adenine1618" "an N⁶-methyladenine¹⁶¹⁸ in 23S rRNA" ["a 6-methylaminopurine¹⁶¹⁸ in 23S rRNA"] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-N6-methyladenine-2030" "an N⁶-methyladenine²⁰³⁰ in 23S rRNA" ["a 6-methylaminopurine²⁰³⁰ in 23S rRNA"] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"23S-rRNA-N7-methylguanine-2069" "an N⁷-methylguanine²⁰⁶⁹ in 23S rRNA" [] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))3))"
"23S-rRNA-Pseudourdines" "a pseudouridine in 23S rRNA" ["a 23S rRNA pseudouridine"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine1911-1915-1917" "a pseudouridine^{1911/1915/1917} in 23S rRNA" ["a 23S rRNA pseudouridine^{1911/1915/1917}"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine1915" "a pseudouridine¹⁹¹⁵ in 23S rRNA" ["a 23S rRNA pseudouridine¹⁹¹⁵"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine2457" "a pseudouridine²⁴⁵⁷ in 23S rRNA" ["a 23S rRNA pseudouridine²⁴⁵⁷"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine2604" "a pseudouridine²⁶⁰⁴ in 23S rRNA" ["a 23S rRNA pseudouridine²⁶⁰⁴"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine2605" "a pseudouridine²⁶⁰⁵ in 23S rRNA" ["a 23S rRNA pseudouridine²⁶⁰⁵"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine746" "a pseudouridine⁷⁴⁶ in 23S rRNA" ["a 23S rRNA pseudouridine⁷⁴⁶"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-pseudouridine955-2504-2580" "a pseudouridine^{955/2504/2580} in 23S rRNA" ["a 23S rRNA pseudouridine^{955/2504/2580}"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))"
"23S-rRNA-uracil-1939" "a uracil¹⁹³⁹ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uracil-747" "a uracil⁷⁴⁷ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uracils" "a uracil in 23S rRNA" ["23S rRNA uracil"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine-2552" "uridine²⁵⁵² in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine1911-1915-1917" "a 23S rRNA uridine^{1911/1915/1917}" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine2457" "uridine²⁴⁵⁷ in 23S rRNA" ["a 23S rRNA uridine²⁴⁵⁷"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine2604" "a uridine²⁶⁰⁴ in 23S rRNA" ["a 23S rRNA uridine²⁶⁰⁴"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine2605" "uridine²⁶⁰⁵ in 23S rRNA" ["a 23S rRNA uridine²⁶⁰⁵"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine746" "uridine⁷⁴⁶ in 23S rRNA" ["a 23S rRNA uridine⁷⁴⁶"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridine955-2504-2580" "uridine^{955/2504/2580} in 23S rRNA" ["a 23S rRNA uridine^{955/2504/2580}"] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"23S-rRNA-uridines" "a uridine in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"24-2-N-linked-Glycan" "a {β-D-GlcNAc-(1→2)-[β-D-GlcNAc-(1→4)]-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" ["[(2,4),(2)]-N-linked glycan", "2,24 N-glycan"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]3([C@@H](O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O3)CO)O))O[C@@H]5([C@@H](O[C@H]4([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O4)O))[C@@H](O)[C@@H]([C@H](O5)CO)O[C@H]6([C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O))))[C@@H](CO)O7)O))[C@H](O)8))=O"
"24-246-N-linked-Glycan" "a [(2,4),(2,4,6)]-N-linked glycan" ["a {β-D-GlcNAc-(1→2)-[β-D-GlcNAc-(1→4)]-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-[β-D-GlcNAc-(1→4)]-[β-D-GlcNAc-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]", "246,24 N-linked glycan"] null null 0 "CC(N[C@H]%10([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]4([C@@H](O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O))[C@H]([C@H](O[C@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O))[C@H](O4)CO[C@H]5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C))O))O[C@@H]7([C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@@H](O)[C@@H]([C@H](O7)CO)O[C@H]8([C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(C)=O))))[C@@H](CO)O9)O))[C@H](O)%10))=O"
"24-26-N-linked-Glycan" "a {β-D-GlcNAc-(1→2)-[β-D-GlcNAc-(1→4)]-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-[β-D-GlcNAc-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" ["[(2,4),(2,6)]-N-linked glycan", "26,24 N-linked glycan"] null null 0 "CC(N[C@H]9([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]3([C@@H](O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O3)CO[C@H]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(C)=O))O))O[C@@H]6([C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@@H](O)[C@@H]([C@H](O6)CO)O[C@H]7([C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O))))[C@@H](CO)O8)O))[C@H](O)9))=O"
"24-Epibrassinolide-Sulfates" "a 24-epibrassinolide sulfate" [] null null 0 "CC([C@H]([C@H]([C@@H]([C@@H](C)C2([C@]3(CCC4([C@]1(C[C@H]([C@H](C[C@@H]1C(=O)OCC([C@H](CC2)3)4)O[R])O[R])C))(C)))O[R])O[R])C)C"
"24-Epicathasterone-Sulfates" "a 24-epicathasterone sulfate" [] null null 0 "CC(C)[C@@H](C)C[C@H](O[R])[C@@H](C)[C@H]3(CC[C@H]4([C@@H]2(CC(=O)[C@H]1(C[C@@H](O[R])CC[C@@](C)1[C@H]2CC[C@](C)34))))"
"246-TRINITROBENZENE" "2,4,6-trinitrobenzene" [] "C6H3N3O6" 213.106 0 "c1(c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+](=O)[O-])"
"25-DIAMINOPENTANOATE" "ornithine" ["2,5-diaminopentanoate"] "C5H13N2O2" 133.17 1 "C(C[NH3+])CC([NH3+])C([O-])=O"
"25-DIDEHYDRO-D-GLUCONATE" "2,5-didehydro-D-gluconate" ["2,5-diketo-D-gluconate", "2,5-diketogluconic acid"] "C6H7O7" 191.117 -1 "C(C([C@H]([C@@H](C(C([O-])=O)=O)O)O)=O)O"
"25S-rRNA-adenine-2142" "adenine²¹⁴² in 25S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])3)"
"25S-rRNA-adenine-645" "adenine⁶⁴⁵ in 25S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])3)"
"25S-rRNA-Adenines" "an adenine in 25S rRNA" ["25S rRNA adenine"] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])3)"
"25S-rRNA-Cytosines" "a cytosine in 25S rRNA" ["25S rRNA cytosine"] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])2)"
"25S-rRNA-N1-methyladenine-2142" "N¹-methyladenine²¹⁴² in 25S rRNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 25S rRNA])[C@@H](OP(=O)(O[a 25S rRNA])[O-])[C@@H](O)3)))=N)"
"25S-rRNA-N1-methyladenine-645" "N¹-methyladenine⁶⁴⁵ in 25S rRNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 25S rRNA])[C@@H](OP(=O)(O[a 25S rRNA])[O-])[C@@H](O)3)))=N)"
"25S-rRNA-N3-methyl-uracil-2634" "an N³-methyluracil²⁶³⁴ in 25S rRNA" [] null null -2 "Cn1(c(=O)ccn(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 25S rRNA])[C@@H](OP(=O)(O[a 25S rRNA])[O-])[C@@H](O)2))"
"25S-rRNA-N3-methyl-uracil-2843" "an N³-methyluracil²⁸⁴³ in 25S rRNA" [] null null -2 "Cn1(c(=O)ccn(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 25S rRNA])[C@@H](OP(=O)(O[a 25S rRNA])[O-])[C@@H](O)2))"
"25S-rRNA-uracil-2634" "a uracil²⁶³⁴ in 25S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])2)"
"25S-rRNA-uracil-2843" "a uracil²⁸⁴³ in 25S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])2)"
"25S-rRNA-uracils" "a uracil in 25S rRNA" ["a 25S rRNA uracil"] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])2)"
"26-Dideoxyhexoses" "a 2,6-dideoxyhexose" [] null null 0 null
"28-Homobrassinosteroid-Sulfates" "a (22R,23R)-28-homobrassinolide sulfate" ["a B-homo-7-oxastigmastan-6-one, 2,3,22,23-tetrahydroxy-, (2α,3α,5α,22R,23R)-sulfate"] null null 0 "CC[C@@H](C(C)C)[C@H]([C@@H]([C@@H](C)[C@H]2(CC[C@H]3([C@@H]4(COC([C@H]1(C[C@@H]([C@@H](C[C@@](C)1[C@@H](CC[C@](C)23)4)O[R])O[R]))=O))))O[R])O[R]"
"28-Homocastasterone-Sulfates" "a (22R,23R)-28-homocastasterone sulfate" [] null null 0 "CC[C@H]([C@H]([C@@H]([C@@H](C)[C@@H]2([C@]3(CC[C@@H]4([C@]1(C[C@H]([C@H](C[C@@H]1C(=O)C[C@@H]([C@H](CC2)3)4)O[R])O[R])C))(C)))O[R])O[R])C(C)C"
"28S-rRNA-adenine-4324" "adenine⁴³²⁴ in 28S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 28S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 28S rRNA])[O-])3)"
"28S-rRNA-adenine-4328" "adenine⁴³²⁸ in 28S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 28S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 28S rRNA])[O-])3)"
"28S-rRNA-Adenines" "an adenine in 28S rRNA" ["28s rRNA adenine"] null null -2 "C(OP(=O)([O-])O[a 28S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a 28S rRNA])[O-])3)"
"2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE" "2-C-methyl-D-erythritol-2,4-cyclodiphosphate" ["ME-2,4cPP", "MEcPP"] "C5H10O9P2" 276.076 -2 "C[C@@]1(CO)(OP(=O)([O-])OP(=O)([O-])OC[C@@H](O)1)"
"2K-4CH3-PENTANOATE" "4-methyl-2-oxopentanoate" ["2-keto-4-methyl-pentanoate", "2-oxoisocaproate", "2-oxo-4-methylpentanoate", "α-ketoisocaproate", "α-oxoisocaproate", "2-ketoisocaproate", "ketoleucine", "4-methyl-2-oxopentanoic acid", "2-ketoisocaproic acid", "2-oxoisocaproic acid"] "C6H9O3" 129.135 -1 "CC(C)CC(C([O-])=O)=O"
"2primeO-Methylcytosine-Containing-rRNAs" "a 2'-O-methylcytosine in rRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](COP(=O)([O-])O[a ribosomal RNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"2primeO-MethylU-Containing-23SrRNAs" "a 2'-O-methyluridine in 23S rRNA" ["23S rRNA containing 2'-O-methyluridine"] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](COP(=O)([O-])O[a 23S rRNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"2R-2-Hydroxyl-Acyl-CoAs" "a (2R)-2-hydroxyacyl-CoA" [] null null -4 "C([R])C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"2R-3R-Dihydroflavonols" "a (2R,3R)-dihydroflavonol" [] null null 0 "c1([R3])(c([R4])c([R5])c(c([R1])c([R2])1)[C@H]2(Oc3(c([R9])c([R8])c([R7])c([R6])c(C(=O)[C@H](O)2)3)))"
"2R-3R-Flavan-3-O-glucosides" "a (2R,3R)-flavan-3-ol-3'-O-glucoside" ["a 2,3-cis-flavan-3-ol-3'-O-glucoside"] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc3(c([R1])c([C@H]2(Oc1(c([R9])c(c([R7])c(c1C[C@H]2O)[R6])[R8])))c([R5])c([R4])c3[R3]))O4)"
"2R-3S-Flavan-3-O-glucosides" "a (2R,3S)-flavan-3-ol-3'-O-glucoside" ["a 2,3-trans-flavan-3-ol-3'-O-glucoside"] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc3(c([R1])c([C@H]2(Oc1(c([R9])c(c([R7])c(c1C[C@@H]2O)[R6])[R8])))c([R5])c([R4])c3[R3]))O4)"
"2R-HYDROPEROXY-FATTY-ACIDS" "a (2R)-2-hydroperoxyfatty acid" [] null null -1 "[C@@H]([R])(OO)C(=O)[O-]"
"2R-Hydroxy-Fatty-Acids" "a (2R)-2-hydroxyfatty acid" ["an (R)-2-hydroxycarboxylate", "an (R)-2-hydroxyacid", "an (R)-2-hydroxyalkanoate", "a (2R)-hydroxy-carboxylate", "a D-2-hydroxycarboxylate", "a 2(R)-hydroxy fatty acid"] null null -1 "[C@H](O)([R])C([O-])=O"
"3-3-HAAs" "a 3-(3-hydroxyalkanoyloxy)alkanoate" [] null null -1 "C([R2])[C@H](CC(=O)O[C@H](C[R1])CC(=O)[O-])O"
"3-4-DIHYDROXYBENZOATE" "protocatechuate" ["4-carboxy-1,2-dihydroxybenzene", "catechol-4-carboxylic acid", "4,5-dihydroxybenzoic acid", "benzoic acid, 3,4-dihydroxy-", "3,4-DHBA", "protocatehuic acid", "3,4-dihydroxybenzoic acid", "protocatechuic acid", "3,4-dihydroxybenzoate", "3,4-dihydrobenzoic acid", "Pca"] "C7H5O4" 153.114 -1 "C(c1(cc(c(cc1)O)O))(=O)[O-]"
"3-5-ADP" "adenosine 3',5'-bisphosphate" ["adenosine-3',5'-bisphosphate", "phosphoadenosine phosphate", "PAP", "adenosine 3',5'-diphosphate (incorrect)"] "C10H11N5O10P2" 423.172 -4 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP([O-])(=O)[O-])3)"
"3-5-Dihydroxy-Flavanones" "a 3',5'-dihydroxy isoflavanone" [] null null 0 "c2([R6])(c([R5])c3(C(=O)C([R4])C(c1(c([R1])c(O)c([R2])c(O)c([R3])1))Oc(c([R8])c([R7])2)3))"
"3-Acyl-pyruvates" "a 3-acylpyruvate" [] null null -1 "C(C(=O)[R])C(=O)C(=O)[O-]"
"3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN" "a 3-(acyloxy)acyl group of bacterial toxin" [] null null 0 "C([R2])CC[C@H](CC(=O)[R1])OC(=O)CCC[R3]"
"3-alpha-Hydroxysteroids" "a 3α-hydroxysteroid" ["a 3α-hydroxysterol"] null null 0 "CC34(CCC2(C(CCC1(C[C@H](O)CCC(C)12))C(CCC([R])3)4))"
"3-Alpha-L-Fucosyl-NAc-Glycoprotein" "a 3-α-L-fucosyl-N-acetylglucosaminyl-[protein]" [] null null 0 "C[C@@H]2(O[C@H](O[C@@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)CO)OC([R])[C@@H](C(=O)[a protein])N[a protein])NC(C)=O))[C@H]([C@@H]([C@H](O)2)O)O)"
"3-Alpha-Mannosyl-Heteroglycans" "3-(alpha-D-mannosyl)-heteroglycan" [] null null 0 null
"3-AMINO-12-PROPANEDIOL" "3-amino-1,2-propanediol" [] "C3H10NO2" 92.117 1 "C(O)C(O)C[NH3+]"
"3-AMINO-6-ACETAMIDOHEXANOATE" "N6-acetyl-β-lysine" ["6-acetamido-3-aminohexanoate", "3-amino-6-acetamidohexanoate", "N^ε-acetyl-β-lysine"] "C8H16N2O3" 188.226 0 "CC(=O)NCCCC([NH3+])CC(=O)[O-]"
"3-AMINO-ISOBUTYRATE" "3-amino-2-methylpropanoate" ["β-aminoisobutyrate", "3-amino-isobutyric acid", "3-aminoisobutyrate", "3-amino-isobutyrate", "3-amino-isobutanoate", "3-aminoisobutanoic acid"] "C4H9NO2" 103.121 0 "CC(C[NH3+])C(=O)[O-]"
"3-AMINOPROPYL-METHYL-PHOSPHINATE" "3-aminopropyl-methyl-phosphinate" [] "C4H12NO2P" 137.118 0 "CP([O-])(=O)CCC[NH3+]"
"3-Aryl-Acrylates" "a 3-(aryl)acrylate" [] null null -1 "C(/[R])=C\CC(=O)[O-]"
"3-Aryl-Acryloyl-CoAs" "a 3-(aryl)acryloyl-CoA" [] null null -4 "C(/[R])=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-BETA-D-GLUCOSYLGLUCOSE" "nigerose" ["α-1,3-glucose disaccharide", "sakebiose", "3-O-α-D-glucopyranosyl-D-glucopyranose", "α-D-glucopyranosyl-(1->3)-D-glucopyranose"] "C12H22O11" 342.299 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]1([C@@H](O)C(O)O[C@H](CO)[C@@H](O)1))O2)"
"3-Beta-Hydroxysterol-Esters" "a 3-β-hydroxysteroid ester" [] null null 0 "CC34(CCC2(C(CCC1(C[C@@H](OC(=O)[R2])CCC(C)12))C(CCC([R1])3)4))"
"3-Beta-Hydroxysterols" "a 3β-hydroxysteroid" ["a 3-β-hydroxysterol"] null null 0 "CC34(CCC2(C(CCC1(C[C@@H](O)CCC(C)12))C(CCC([R])3)4))"
"3-BROMOPYRUVATE" "3-bromopyruvate" ["bromopyruvate", "3-bromopyruvic acid", "bromopyruvic acid", "3-bromo-2-oxopropanoic acid"] "C3H2O3Br" 165.951 -1 "C(Br)C(=O)C(=O)[O-]"
"3-CARBAMOYLOXYMETHYLCEPHEM" "a 3-carbamoyloxymethylcephem" [] null null -1 "C(OC(N)=O)C2(\CS[C@H]1(N(C(=O)[C@@]([R2])(NC([R1])=O)1)C(/C([O-])=O)=2))"
"3-carboxy-3-dimethylammonio-propyl-L-his" "a 2-[(3S)-3-carboxy-3-(dimethylammonio)propyl]-L-histidine-[translation elongation factor 2]" ["a 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine in eEF-2"] null null 0 "C[NH+](C)[C@@H](CCc1(nc(c[nH]1)C[C@H](N[elongation factor 2])C(=O)[elongation factor 2]))C(=O)[O-]"
"3-CARBOXY-3-HYDROXY-ISOCAPROATE" "(2S)-2-isopropylmalate" ["3-hydroxy-4-methyl-3-carboxypentanoate", "3-carboxy-3-hydroxy-4-methylpentanoate", "3-carboxy-3-hydroxy-isocaproate", "α-isopropylmalate", "2-isopropylmalic acid"] "C7H10O5" 174.153 -2 "CC(C)[C@@](O)(CC(=O)[O-])C([O-])=O"
"3-CHLORO-D-ALANINE" "3-chloro-D-alanine" ["β-chloro-D-alanine"] "C3H6NO2Cl" 123.539 0 "C(Cl)[C@@H]([NH3+])C([O-])=O"
"3-CHLORO-DL-ALANINE" "3-chloro-DL-alanine" ["β-chloro-DL-alanine"] "C3H6NO2Cl" 123.539 0 "C(Cl)C([NH3+])C([O-])=O"
"3-Dehydro-D-Glucopyranose" "3-dehydro-D-glucopyranose" ["3-keto-D-glucose", "3-oxo-glucose"] "C6H10O6" 178.141 0 "C(O)[C@H]1(OC([C@@H](C([C@@H]1O)=O)O)O)"
"3-Dehydro-D-Glucosides" "a 3-dehydro-D-glucoside" ["a 3-keto-D-glucoside"] null null 0 "C(O)[C@@H]1([C@@H](O)C(=O)[C@@H](O)C(O1)O[R])"
"3-Dehydro-D-gulosides" "a 3-dehydro-D-guloside" ["a 3-keto-D-guloside"] null null 0 "C(O)[C@@H]1([C@H](O)C(=O)[C@@H](O)C(O1)O[R])"
"3-DEHYDRO-SHIKIMATE" "3-dehydroshikimate" ["3-dehydroshikimic acid", "5-dehydroshikimic acid", "5-dehydroshikimate"] "C7H7O5" 171.129 -1 "C([O-])(=O)C1(\C[C@@H](O)[C@H](O)C(=O)/C=1)"
"3-Dehydropyranoses" "a 3-dehydropyranose" [] "C6H10O6" 178.141 0 "C(O)C1(C(O)C(=O)C(O)C(O)O1)"
"3-Dehydropyranosides" "a 3-dehydropyranoside" [] null null 0 "C(O)C1(C(O)C(=O)C(O)C(O[R])O1)"
"3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P" "3-deoxy-D-arabino-heptulosonate 7-phosphate" ["3-deoxy-D-arabino-heptulosonate-7-P", "3-deoxy-arabino-heptulosonate 7-phosphate", "3-deoxy-arabino-heptulosonate-7-P", "2-dehydro-3-deoxy-D-arabino-heptonate 7-phosphate", "3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate", "3-deoxy-arabino-heptulonate 7-phosphate", "DAHP"] "C7H10O10P" 285.124 -3 "C(=O)([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]"
"3-ENOLPYRUVYL-SHIKIMATE-5P" "5-enolpyruvoyl-shikimate 3-phosphate" ["3-enolpyruvyl-shikimate 5-phosphate", "3-enolpyruvyl-shikimate-5-P", "5-O-(1-carboxyvinyl)-3-phosphoshikimate", "5-enolpyruvyl-shikimate 3-phosphate"] "C10H9O10P" 320.149 -4 "C=C(C(=O)[O-])O[C@@H]1(CC(/C(=O)[O-])=C\[C@@H](OP(=O)([O-])[O-])[C@@H](O)1)"
"3-Enoyl-CoAs" "a 3-enoyl-CoA" ["3,4-dehydroacyl-CoA", "a Δ³-enoyl-CoA"] null null -4 "C(/[R])=C\CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"3-ETHYLCATECHOL" "3-ethylcatechol" ["2,3-dihydroxyethylbenzene", "3-ethyl-benzene-1,2-diol"] "C8H10O2" 138.166 0 "CCc1(cccc(O)c(O)1)"
"3-Glc-Phosphatidylglycerol" "an sn-3'-[O-β-D-glucopyranosyl]-phosphatidylglycerol" [] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H](COP(=O)([O-])OC[C@H](OC(=O)[R2])COC(=O)[R1])O)O1)"
"3-Hydroxy-11-cis-retinal" "11-cis-3-hydroxyretinal" ["3-hydroxy-11-cis-retinaldehyde", "3-hydroxy-11-cis-retinal"] "C20H28O2" 300.44 0 "CC(/C=C/C1(/[C@@](CC(O)CC(/C)=1)(C)C))=C\C=C/C(\C)=C/C=O"
"3-Hydroxy-11-cis-retinol" "11-cis-3-hydroxyretinol" ["3-hydroxy-11-cis-retinol"] "C20H30O2" 302.456 0 "CC(/C=C/C1(/[C@@](CC(O)CC(/C)=1)(C)C))=C\C=C/C(\C)=C/CO"
"3-HYDROXY-BUTYRATE" "3-hydroxybutanoate" ["β-hydroxybutyrate", "3-hydroxybutyrate", "β-hydroxybutanoate", "3-hydroxybutyric acid"] "C4H7O3" 103.097 -1 "CC(O)CC([O-])=O"
"3-Hydroxy-Fatty-Acids" "a 3-hydroxy fatty acid" ["β-hydroxy fatty acid", "3-OH fatty acid", "β-OH fatty acid"] null null 0 null
"3-Hydroxy-Fatty-Acyl-CoAs" "a 3-hydroxy fatty acyl-CoA" [] null null 0 null
"3-Hydroxy-Flavanones" "a 3'-hydroxy flavanone" [] null null 0 "c2([R7])(c([R6])c3(C(=O)C([R5])C(c1(c([R1])c(O)c([R2])c([R3])c([R4])1))Oc(c([R9])c([R8])2)3))"
"3-HYDROXY-ISOBUTYRATE" "3-hydroxy-isobutanoate" ["3-hydroxy-isobutyrate", "3-hydroxyisobutyric acid", "3-hydroxy-2-methylpropanoate"] "C4H7O3" 103.097 -1 "CC(C([O-])=O)CO"
"3-HYDROXY-ISOBUTYRYL-COA" "3-hydroxy-isobutanoyl-CoA" ["3-Hydroxy-2-methylpropanoyl-CoA", "3-hydroxy-isobutyryl-coenzyme A", "3-hydroxy-2-methylpropionyl-CoA", "3-hydroxy-isobutyryl-CoA"] "C25H38N7O18P3S" 849.593 -4 "CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])CO"
"3-Hydroxy-L-aspartate" "3-hydroxy-L-aspartate" [] "C4H6NO5" 148.095 -1 "[C@@H]([NH3+])(C(=O)[O-])C(O)C(=O)[O-]"
"3-HYDROXY-PROPIONATE" "3-hydroxypropanoate" ["3-hydroxypropionate", "β-hydroxypropionate", "3-hydroxypropanoic acid", "3-hydropropionic acid", "hydracrylic acid", "3-hydroxypropionic acid"] "C3H5O3" 89.071 -1 "C(CO)C([O-])=O"
"3-HYDROXYACYL-COA" "a 3-hydroxyacyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC(O)[R])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN" "a 3-hydroxyacyl group of bacterial toxin" [] null null 0 "C([R2])CC[C@H](CC(=O)[R1])O"
"3-HYDROXYADIPYL-COA" "(3S)-hydroxyadipyl-CoA" [] "C27H39N7O20P3S" 906.621 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C[C@H](CCC(=O)[O-])O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-HYDROXYBENZOATE" "3-hydroxybenzoate" ["3-hydroxybenzoic acid", "m-hydroxybenzoate"] "C7H5O3" 137.115 -1 "C([O-])(=O)c1(cc(O)ccc1)"
"3-Hydroxybutanoyl-CoAs" "3-hydroxybutanoyl-CoA" ["3-OH-butyryl-CoA", "OH-butyryl-CoA", "β-hydroxybutyryl-S-CoA", "D-3-hydroxybutyryl-CoA", "hydroxy-butyryl-CoA", "β-hydroxybutyryl-CoA", "3-hydroxybutyryl-CoA"] "C25H38N7O18P3S" 849.593 -4 "CC(CC(SCCNC(CCNC(C(C(COP(=O)([O-])OP(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])([O-])=O)O)n3(cnc2(c(ncnc23)N))))([O-])=O)(C)C)O)=O)=O)=O)O"
"3-HYDROXYPHENYL-PROPIONATE" "3-(3-hydroxyphenyl)propanoate" ["3-(3-hydroxyphenyl)propanoic acid", "dihydro-3-coumarate", "3-(3-hydroxyphenyl)propionic acid", "m-hydroxyphenylpropionic acid", "m-hydroxyphenylpropionate", "MHP", "3HPP", "3-(3-hydroxyphenyl)propionate"] "C9H9O3" 165.168 -1 "C(CCc1(cc(O)ccc1))(=O)[O-]"
"3-HYDROXYPHENYLACETATE" "3-hydroxyphenylacetate" ["m-hydroxyphenylacetic acid", "3-hydroxyphenylacetic acid", "m-hydroxyphenylacetate"] "C8H7O3" 151.141 -1 "C(=O)([O-])Cc1(cccc(O)c1)"
"3-HYDROXYPHENYLACETYL-COA" "3-hydroxyphenylacetyl-CoA" [] "C29H38N7O18P3S" 897.637 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(Cc1(cccc(O)c1))=O)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"3-Isopropenyl-4H-hexano-lactones" "a 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one" ["a 7-hydroxy-4-isoprenyl-7-methyl-2-oxo-oxepanone", "a 3-isopropenyl-4-hydroxy-hexano-6-lactone"] "C10H16O3" 184.235 0 "C=C(C)C1(CC(=O)OC(C)(O)CC1)"
"3-Isopropenyl-6-oxoheptanoates" "a 3-isopropenyl-6-oxoheptanoate" [] "C10H15O3" 183.227 -1 "C=C(C)C(CCC(=O)C)CC([O-])=O"
"3-KETO-ADIPYL-COA" "3-oxoadipoyl-CoA" ["3-ketoadipyl-CoA", "3-keto-adipyl-coa", "β-ketoadipyl-CoA", "3-oxoadipyl-CoA"] "C27H37N7O20P3S" 904.605 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC(CCC([O-])=O)=O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-KETO-L-GULONATE" "3-dehydro-L-gulonate" ["3-keto-L-gulonate"] "C6H9O7" 193.133 -1 "C(O)[C@H](O)[C@@H](O)C(=O)[C@H](O)C(=O)[O-]"
"3-KETOACYL-COA" "a 2,3,4-saturated 3-oxoacyl-CoA" ["a 2,3,4-saturated β-ketoacyl-CoA", "a 2,3,4-saturated 3-ketoacyl-CoA"] null null -4 "C([R])C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"3-KETOBUTYRATE" "acetoacetate" ["3-ketobutyrate", "3-oxobutanate", "oxobutyrate", "acetoacetic acid", "3-oxobutyric acid", "3-oxobutanoic acid", "diacetic acid", "β-ketobutyric acid"] "C4H5O3" 101.082 -1 "CC(=O)CC([O-])=O"
"3-Ketomaltose" "3'-dehydromaltose" ["3-dehydro-α-D-glucopyranose-(1→4)-D-glucopyranose", "3'-ketomaltose"] "C12H20O11" 340.283 0 "C(O)[C@H]1(O[C@@H]([C@@H](C([C@@H]1O)=O)O)O[C@H]2([C@@H]([C@H](C(O[C@@H]2CO)O)O)O))"
"3-MERCAPTO-PYRUVATE" "2-oxo-3-sulfanylpropanoate" ["mercaptopyruvate", "3-mercaptopyruvic acid", "β-thiopyruvate", "β-mercaptopyruvate", "3-mercaptopyruvate"] "C3H3O3S" 119.115 -1 "C(C(C(=O)[O-])=O)S"
"3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate" "a 3-methoxy-4-hydroxy-5-(all-trans-polyprenyl)benzoate" [] null null -1 "CC(/C[R])=C\Cc1(c(c(OC)cc(C([O-])=O)c1)O)"
"3-Methyl-Adenines" "3-methyladenine" [] "C6H7N5" 149.155 0 "Cn1(c2(ncnc(c(N)nc1)2))"
"3-METHYL-CROTONYL-COA" "3-methylcrotonyl-CoA" ["β-methylcrotonoyl-CoA", "3-methylbut-2-enoyl-CoA", "3-methyl-2-butenoyl-CoA"] "C26H38N7O17P3S" 845.604 -4 "CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-Methyl-Saturated-Fatty-Acids" "a 3-methyl-branched 2,3,4-saturated fatty acid" [] null null -1 "CC(C[R])CC([O-])=O"
"3-Methyl-Saturated-Fatty-Acyl-CoA" "a 3-methyl-branched 2,3,4-saturated fatty acyl-CoA" [] null null -4 "CC(C[R])CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"3-methylcrotonoyl-CoA-carboxylase-lysine" "a [3-methylcrotonoyl-CoA-carboxylase]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a methylcrotonoyl-CoA carboxylase])N[a methylcrotonoyl-CoA carboxylase]"
"3-Monoacylglycerols" "a 3-acyl-sn-glycerol" [] null null 0 "C(O)[C@H](COC(=O)[R])O"
"3-N-3-carboxypropyl-uridine47-tRNAPhe" "a 3-[(3S)-3-amino-3-carboxypropyl]-uridine⁴⁷ in tRNA^Phe" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Phe])[C@H]2(O[C@@H](n1(ccc(=O)n(CC[C@@H](C([O-])=O)[NH3+])c(=O)1))[C@H](O)[C@H](OP(=O)(O[a tRNA^Phe])[O-])2)"
"3-NITROBENZALDEHYDE" "3-nitrobenzaldehyde" ["m-nitrobenzaldehyde"] "C7H5NO3" 151.121 0 "C(c1(cc(ccc1)[N+]([O-])=O))=O"
"3-O-acetyl-Rhamnogalacturns" "a 3-O-acetylated rhamnogalacturonan I" [] null null 0 "C[C@H]4([C@H](O)[C@@H](O)[C@@H](O[C@H]3(O[C@@H]([C@H](O[C@@H]1(O[C@H]([C@H](O)[C@H]([C@H]1O[C@H]2(O[C@@H]([C@@H]([C@@H]([C@H]2O)OC(=O)C)O[R1])C(O)=O))O)C))[C@@H]([C@H]3O)OC(=O)C)C(=O)O))[C@@H](O4)O[R2])"
"3-OCTAPRENYL-4-HYDROXYBENZOATE" "4-hydroxy-3-octaprenylbenzoate" ["3-octaprenyl-4-hydroxybenzoate"] "C47H69O3" 682.06 -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(O)ccc(C(=O)[O-])c1)"
"3-Oxo-5-Alpha-Steroids" "a 3-oxo-5α-steroid" [] null null 0 "CC34(CCC1(C(CC[C@H]2(CC(=O)CCC(C)12))C(CCC([R])3)4))"
"3-Oxo-5-Beta-Steroids" "a 3-oxo-5β-steroid" [] null null 0 "CC34(CCC1(C(CC[C@@H]2(CC(=O)CCC(C)12))C(CCC([R])3)4))"
"3-oxo-D-glucose-6-phosphate" "3-dehydro-D-glucose 6-phosphate" ["3-oxo-D-glucose 6-phosphate", "3-oxo-D-glucose 6-P", "3-dehydro-D-glucose 6P"] "C6H9O9P" 256.105 -2 "C([C@H]1(OC([C@@H](C([C@@H]1O)=O)O)O))OP([O-])([O-])=O"
"3-oxo-D5-steroids" "a 3-oxo-δ⁵-steroid" [] null null 0 "CC34(CCC2(C(C\C=C1(CC(=O)CCC(C)12))C(CCC([R])3)4))"
"3-Oxo-Delta-1-Steroids" "a 3-oxo-Δ¹-steroid" [] null null 0 "CC34(CCC2(C(CCC1(CC(=O)\C=C/C(C)12))C(CCC([R])3)4))"
"3-Oxo-Delta-4-Steroids" "a 3-oxo-Δ⁴-steroid" [] null null 0 "CC34(CCC2(C(CCC1(\C(C)(CCC(=O)\C=1)2))C(CCC([R])3)4))"
"3-Oxo-Fatty-Acids" "a 3-oxo fatty acid" [] null null -1 "C([R])C(=O)CC(=O)[O-]"
"3-Oxo-Fatty-Acyl-CoAs" "a 3-oxo-fatty acyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([R])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-Oxoacyl-CoAs" "a 3-oxoacyl-CoA" ["a β-ketoacyl-CoA", "3-oxoacyl-CoA", "a 3-oxo-acyl-CoA", "RCOCH2CO-CoA", "a 3-ketoacyl-CoA", "β-ketoacyl-CoA"] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([R])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-OXOPALMITOYL-COA" "3-oxopalmitoyl-CoA" ["3-ketopalmitoyl-CoA", "3-oxohexadecanoyl-CoA"] "C37H60N7O18P3S" 1015.898 -4 "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"3-Oxosteroids" "a 3-oxosteroid" ["a 3-oxo-sterol", "a sterone"] null null 0 "CC34(CCC2(C(CCC1(CC(=O)CCC(C)12))C(CCC([R])3)4))"
"3-Oxosteroyl-CoA" "a 3-oxo bile acid CoA ester" [] "C45H68N7O18P3S" 1120.05 -4 "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])C5(CCC6(C7(CCC4(CC(=O)CCC(C)4C(CCC(C)56)7))))"
"3-P-HYDROXYPYRUVATE" "3-phosphooxypyruvate" ["phosphohydroxypyruvate", "3-phosphonooxypyruvate", "3-P-hydroxypyruvate", "3-p-OH-pyr", "3-phosphohydroxypyruvate", "3-p-OH-pyruvate", "3-p-hydroxy-pyr", "3-phosphohydroxy-pyr", "phosphohydroxypyruate", "3-phospho-hydroxypyruvate"] "C3H2O7P" 181.018 -3 "C(OP([O-])(=O)[O-])C(=O)C(=O)[O-]"
"3-P-SERINE" "O-phospho-L-serine" ["L-serine phosphate", "phosphoryl-L-serine", "L-seryl phosphate", "L-serine-3P", "L-serine 3-phosphate", "3-phospho-L-serine", "O-phospho-serine"] "C3H6NO6P" 183.057 -2 "C(OP([O-])([O-])=O)[C@H]([NH3+])C(=O)[O-]"
"3-PHENYLPROPIONATE" "3-phenylpropanoate" ["hydrocinnamate", "3-phenylpropionic acid", "hydrocinnamic acid", "HCA", "phenylpropanoate", "3-phenylpropionate"] "C9H9O2" 149.169 -1 "C(CCc1(ccccc1))([O-])=O"
"3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL" "3-O-L-lysyl-1-O-phosphatidylglycerol" ["LPG", "lysyl-phosphatidylglycerol", "3-O-L-lysyl-1-O-phosphatidylglycerol", "3-phosphatidyl-(3'-O-L-lysyl)glycerol"] null null 1 "C(CCC[C@@H](C(OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)[R1])OC(=O)[R2])O)=O)[NH3+])[NH3+]"
"3-Phosphomonucleotides" "a ribonucleoside 3'-phosphate" ["a 3'-phosphomonoribonucleotide"] null null -2 "C(O)[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(=O)([O-])[O-])1)"
"3-phosphooligo-deoxyribonucleotides" "a 3' phosphooligo-deoxyribonucleotide" [] null null -3 "[C@@H]1([a nucleobase])(O[C@H](COP(O[a deoxyribonucleic acid])(=O)[O-])[C@@H](OP(=O)([O-])[O-])C1)"
"3-phosphooligonucleotides" "a 3' phosphooligonucleotide RNA" [] null null -3 "[C@@H]1([a nucleobase])(O[C@H](COP(O[a polynucleotide])(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([R])1)"
"3-Polyrenyl-benzene-1-2-diols" "a 3-(all-trans-polyprenyl)benzene-1,2-diol" [] null null 0 "CC(/C[R])=C\Cc1(c(O)c(ccc1)O)"
"3-Prime-Nucleoside-Monophosphates" "a nucleoside 3'-monophosphate" [] null null -2 "[C@H]1([R])([C@H](OP(=O)([O-])[O-])[C@@H](CO)O[C@@H]([a nucleobase])1)"
"3-SULFINOALANINE" "3-sulfino-L-alanine" ["cysteine sulfinate", "cysteine sulphinate", "L-cysteine sulfinate", "3-sulfinoalanine", "L-cysteinesulfinic acid", "3-sulphino-L-alanine", "cysteine-sulfinate", "cysteine sulfinic acid", "cysteinesulfinic acid"] "C3H6NO4S" 152.145 -1 "C([C@H]([NH3+])C(=O)[O-])S([O-])=O"
"3-terminal-unsaturated-sugars" "a DNA with 3'-terminal unsaturated sugar" ["a 3'-end deoxyribonucleotide 2,3-dehydro-2,3-deoxyribose phosphate residue", "a DNA 3'-α-β-unsaturated aldehyde"] null null -2 "C(OP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])1))(=O)[O-])[C@H](O)/C=C/C=O"
"3-vinyl-bacteriochlorophyllide-d" "a 3-vinyl chlorophyllide d" [] null null -2 "C=Cc1(c(C)c4(\C=C7([C@@H](C)[C@H](CCC(=O)[O-])C(\C6(/[CH-]C(=O)c5(c(C[R3])c2(\n([Mg]n(c1\C=C3(C(/C)=C(CC([R2])[R1])/C(\C=2)=N3))4)c\5=6))))=N7)))"
"34-Didehydropyranosides" "a 3,4-didehydropyranoside" [] null null 0 "C(O)C1(C(\O)=C(C(O)C(O[R])O1)\O)"
"34-Dihydroxy-5-Polyprenylbenzoates" "a 3,4-dihydroxy-5-(all-trans-polyprenyl)benzoate" [] null null -1 "CC(/C[R])=C\Cc1(c(c(cc(C([O-])=O)c1)O)O)"
"34-DIHYDROXYPHENYLACETALDEHYDE" "3,4-dihydroxyphenylacetaldehyde" ["protocatechuatealdehyde"] "C8H8O3" 152.149 0 "c1(cc(c(O)cc1CC=O)O)"
"34-DIHYDROXYPHENYLACETYL-COA" "3,4-dihydroxyphenylacetyl-CoA" [] "C29H38N7O19P3S" 913.636 -4 "CC(C)([C@@H](O)C(=O)NCCC(NCCSC(Cc1(cc(O)c(O)cc1))=O)=O)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(cnc3(c(N)ncnc34))))[O-])[O-]"
"34-DIHYDROXYPHENYLPYRUVATE" "3-(3,4-dihydroxyphenyl)pyruvate" ["3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid", "3,4-dihydroxyphenylpyruvate"] "C9H7O5" 195.151 -1 "C(C(Cc1(ccc(O)c(O)c1))=O)(=O)[O-]"
"36-Dideoxyhexoses" "a 3,6-dideoxyhexose" [] null null 0 null
"3alpha-hydroxysteroyl-CoA" "a 3α-hydroxy bile acid CoA ester" [] "C45H70N7O18P3S" 1122.065 -4 "C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])C5(CCC6(C7(CCC4(C[C@H](O)CCC(C)4C(CCC(C)56)7))))"
"3b-hydroxy-D5-steroids" "a 3β-hydroxy-δ⁵-steroid" [] null null 0 "CC34(CCC2(C(C\C=C1(C[C@@H](O)CCC(C)12))C(CCC([R])3)4))"
"3FE-4S" "a [3Fe-4S] iron-sulfur cluster" ["a Fe₃S₄ cluster", "a Fe₃S₄ center", "Fe₃S₄", "a Fe₃S₄ iron-sulfur center", "a Fe₃S₄ iron-sulfur cluster", "a [3Fe-4S] iron-sulfur center", "[3Fe-4S]", "Iron-sulfur (3Fe-4S)"] "HS4Fe3" 295.781 0 "[Fe]12(S[Fe]3(S1[Fe](S2)S3))"
"3Glc-Protopanaxadiol-ginsenosides" "a protopanaxadiol-type ginsenoside with one glucosyl residue at position 3" [] null null 0 "CC(C)=CCC[C@](C)(O[R])[C@@H]1(CC[C@@]2([C@@H]1[C@H](O)C[C@H]3([C@@]2(C)CC[C@H]4([C@]3(C)CC[C@@H](C(C)(C)4)O[C@H]5([C@@H]([C@H]([C@H](O)[C@@H](CO)O5)O)O))))C)"
"3GlcGlc-Protopanaxadiol-ginsenosides" "a protopanaxadiol-type ginsenoside with two glucosyl residues at position 3" [] null null 0 "CC(C)=CCC[C@](C)(O[R])[C@@H]1(CC[C@@]2([C@@H]1[C@H](O)C[C@H]3([C@@]2(C)CC[C@H]4([C@]3(C)CC[C@@H](C(C)(C)4)O[C@H]5([C@@H]([C@H]([C@H](O)[C@@H](CO)O5)O)O[C@H]6([C@H](O)[C@H]([C@H](O)[C@@H](CO)O6)O)))))C)"
"3OH-4P-OH-ALPHA-KETOBUTYRATE" "(3R)-3-hydroxy-2-oxo-4 phosphooxybutanoate" ["3-hydroxy-4-phospho-hydroxy-α-ketobutyrate", "2-oxo-3-hydroxy-4-phosphobutanoate"] "C4H4O8P" 211.045 -3 "C([C@H](C(C([O-])=O)=O)O)OP([O-])(=O)[O-]"
"3prime-Hydroxy-Flavones" "a 3'-hydroxyflavone" [] null null 0 "c3([R7])(c([R6])c2(C(=O)C(/[R5])=C(c1(c([R4])c([R3])c([R2])c(O)c([R1])1))/Oc2c([R9])c([R8])3))"
"3prime-Hydroxy-Flavonoids" "a 3'-hydroxy-flavonoid" [] null null 0 null
"3R-3-Hydroxy-Fatty-Acids" "a (3R)-3-hydroxy fatty acid" ["a (3R)-beta-hydroxy fatty acid"] null null -1 "[C@H](O)([R])CC([O-])=O"
"3S-S-3-hydroxyacyl-CoAs" "a (3S)-3-hydroxyacyl-CoA" ["(3S)-3-hydroxyacyl-CoA", "3-hydroxyacyl-CoA", "3-OH-acyl-CoA", "RCHOHCH2CO-CoA", "trans-3-hydroxyacyl-CoA", "(S)-3-hydroxyacyl-CoA", "a (S)-3-hydroxyacyl-CoA", "a trans-3-hydroxyacyl-CoA", "a 3-OH-acyl-CoA", "a 3-hydroxyacyl-CoA", "an L-3-hydroxyacyl-CoA"] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C[C@H]([R])O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"4-AMINO-4-DEOXY-L-ARABINOSE" "4-amino-4-deoxy-L-arabinose" ["L-Ara4N"] "C5H12NO4" 150.154 1 "C1(O[C@H](O)[C@H](O)[C@@H](O)[C@@H]([NH3+])1)"
"4-AMINO-4-DEOXYCHORISMATE" "4-amino-4-deoxychorismate" [] "C10H10NO5" 224.193 -1 "C=C(C(=O)[O-])O[C@H]1([C@H]([NH3+])\C=C/C(/C([O-])=O)=C\1)"
"4-AMINO-BUTYRALDEHYDE" "4-aminobutanal" ["4-amino-butyraldehyde", "γ-aminobutyraldehyde", "4-aminobutyraldehyde", "ABAL"] "C4H10NO" 88.129 1 "C(C[NH3+])CC=O"
"4-AMINO-BUTYRATE" "4-aminobutanoate" ["4-NH2-but", "4-NH3-but", "GABA", "4-aminobutyric acid", "γ-aminobutyrate", "4-amino-n-butyric acid", "γ-amino-n-butyric acid", "gamma-amino-N-butyrate", "g-amino-n-butyric acid", "4-aminobutyrate"] "C4H9NO2" 103.121 0 "C(C[NH3+])CC([O-])=O"
"4-CARBOXYBENZALDEHYDE" "4-carboxybenzaldehyde" [] "C8H5O3" 149.126 -1 "C(c1(ccc(C(=O)[O-])cc1))=O"
"4-CYTIDINE-5-DIPHOSPHO-2-C" "4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol" ["CDP-ME", "CDP-methyl-D-erythritol", "4-diphosphocytidyl-2C-methyl-D-erythritol", "4-diphosphocytidyl-2-C-methylerythritol"] "C14H23N3O14P2" 519.295 -2 "C[C@](O)(CO)[C@H](O)COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O"
"4-Dehydro-Cellulose" "4-dehydro-β-D-glucosyl-[(1→4)-β-D-glucosyl]_n" [] null null 0 "C(O)[C@H]4(O[C@@H](O[C@H]1([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([R1])O[C@H](CO)3))))[C@H](O)[C@@H](O)C(=O)4)"
"4-dehydro-NacGlc-Chitin" "N-acetyl-4-dehydro-2-deoxy-2-amino-β-D-glucosyl-[(1→4)-β-N-acetyl-D-glucosaminyl]_n" [] null null 0 "CC(=O)N[C@@H]3([C@@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)C(=O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O)[C@@H](NC(=O)C)2))[C@@H](CO)O[C@@H]([R])3)"
"4-HYDROXY-2-KETOVALERATE" "(S)-4-hydroxy-2-oxopentanoate" ["HKP", "(S)-4-hydroxy-2-keto-pentanoic acid", "(S)-4-hydroxy-2-ketovaleric acid", "(S)-4-hydroxy-2-oxo-valeric acid", "(S)-4-hydroxy-2-oxo-pentanoic acid", "(S)-4-hydroxy-2-oxovaleric acid", "(S)-2-oxo-4-hydroxyvalerate", "(S)-4-hydroxy-2-ketovalerate", "(S)-4-hydroxy-2-oxo-valerate", "(S)-2-oxo-4S-hydroxypentanoate", "(S)-4-hydroxy-2-oxovalerate"] "C5H7O4" 131.108 -1 "C[C@H](O)CC(=O)C([O-])=O"
"4-Hydroxy-3-polyprenylbenzoates" "a 4-hydroxy-3-(all-trans-polyprenyl)benzoate" [] null null -1 "CC(/C[R])=C\Cc1(cc(C([O-])=O)ccc(O)1)"
"4-HYDROXY-BENZYL-ALCOHOL" "4-hydroxybenzyl alcohol" ["p-hydroxybenzyl alcohol", "4-(hydroxymethyl)phenol"] "C7H8O2" 124.139 0 "C(c1(ccc(O)cc1))O"
"4-HYDROXY-BUTYRATE" "4-hydroxybutanoate" ["4-hydroxybutanoic acid", "4-hydroxybutyric acid", "γ-hydroxybutyrate", "γ-hydroxybutyric acid", "g-hydroxybutyric acid", "GHB", "4-hydroxybutyrate"] "C4H7O3" 103.097 -1 "C(CCC([O-])=O)O"
"4-HYDROXY-L-PROLINE" "trans-4-hydroxy-L-proline" ["trans-4-hydroxy-L-proline", "trans-4-hydroxyproline", "trans-oxyproline", "trans-L-4-hydroxyproline", "trans-hydroxy-L-proline", "trans-L-4-hydroxy-proline", "(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate", "(2S,4R)-4-hydroxyproline"] "C5H9NO3" 131.131 0 "C1([NH2+][C@H](C(=O)[O-])C[C@@H](O)1)"
"4-HYDROXYBENZALDEHYDE" "4-hydroxybenzaldehyde" ["p-hydroxybenzaldehyde"] "C7H6O2" 122.123 0 "C(c1(ccc(O)cc1))=O"
"4-hydroxybenzoate" "4-hydroxybenzoate" ["p-hydroxybenzoate", "4-hydroxybenzoic acid"] "C7H5O3" 137.115 -1 "C(c1(ccc(cc1)O))(=O)[O-]"
"4-HYDROXYMANDELATE" "4-hydroxymandelate" [] "C8H7O4" 167.141 -1 "c1(cc(O)ccc1C(O)C(=O)[O-])"
"4-HYDROXYPHENYLACETATE" "(4-hydroxyphenyl)acetate" ["4-HPA", "p-hydroxyphenylacetic acid", "benzeneacetic acid, 4-hydroxy-", "DL-para-hydroxyphenylacetic acid", "4-hydroxyphenylacetic acid", "4-hydroxyphenyl acetate", "p-hydroxyphenylacetate"] "C8H7O3" 151.141 -1 "c1(cc(O)ccc1CC(=O)[O-])"
"4-HYDROXYPHENYLACETYL-COA" "4-hydroxyphenylacetyl-CoA" [] "C29H38N7O18P3S" 897.637 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(Cc1(ccc(cc1)O))=O)COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"4-HYDROXYPHENYLLACTATE" "3-(4-hydroxyphenyl)lactate" ["4-hydroxyphenyllactate", "p-hydroxyphenyllactate", "3-(4-hydroxyphenyl)lactic acid", "2-hydroxy-3-(4-hydroxyphenyl)propanoate", "p-hydroxyphenyllactic acid"] "C9H9O4" 181.168 -1 "c1(c(CC(C([O-])=O)O)ccc(c1)O)"
"4-Hydroxysphing-8-enine-20-1-Ceramides" "N-(icos-10-enoyl)-4-hydroxysphing-8-enine" ["4-hydroxy-8-sphingenine-20:1 ceramide", "4-hydroxysphing-8-enine-20:1 ceramide"] "C38H73NO4" 607.999 0 "CCCCCCCCC\C=C/CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC"
"4-Hydroxysphing-8-enine-22-0-Ceramides" "a 4-hydroxysphing-8-enine-22:0 ceramide" ["4-hydroxy-8-sphingenine-22:0 ceramide", "4-hydroxy-8-sphingenine-docosanoic acid ceramide"] "C40H79NO4" 638.068 0 "CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC"
"4-Hydroxysphing-8-enine-26-0-Ceramides" "a 4-hydroxysphing-8-enine-26:0 ceramide" ["4-hydroxy-8-sphingenine-26:0 ceramide", "4-hydroxy-8-sphingenine-hexacosanoic acid ceramide"] "C44H87NO4" 694.176 0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC"
"4-Hydroxysphing-8E-enine-ceramides" "an (8E)-4-hydroxysphing-8-enine ceramide" ["a trans-4-hydroxysphing-8-enine ceramide"] null null 0 "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)[R])CO"
"4-Hydroxysphing-8Z-enine-ceramides" "an (8Z)-4-hydroxy-sphing-8-enine-ceramide" ["a cis-4-hydroxysphing-8-enine-ceramide"] null null 0 "C([R2])CCCCCCCC\C=C/CCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)[R1])CO"
"4-isopropenyl-7-methyloxepan-2-one" "a 4-isopropenyl-7-methyloxepan-2-one" [] "C10H16O2" 168.235 0 "C=C(C)C1(CCC(C)OC(=O)C1)"
"4-Isopropenyl-Pimelyl-CoA" "4-(isopropenyl)pimeloyl-CoA" [] "C31H45N7O19P3S" 944.713 -5 "C=C(C(CCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)CCC([O-])=O)C"
"4-NITROANILINE" "4-nitroaniline" ["p-nitroaniline", "4-nitrobenzeneamine"] "C6H7N2O2" 139.133 1 "c1(c(ccc(c1)[N+]([O-])=O)[NH3+])"
"4-O-methylflavonoids" "a 4'-methoxyflavonoid" ["a 4'-O-methylflavonoid"] null null 0 null
"4-OXALOMESACONATE" "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate" ["4-oxalmesaconic acid", "4-oxalomesaconate", "γ-oxalomesaconate", "(E)-3-carboxy-5-oxo-2-hexenedioic-acid", "OMAketo"] "C7H3O7" 199.096 -3 "C(=O)([O-])/C=C(CC(C([O-])=O)=O)/C([O-])=O"
"4-P-PANTOTHENATE" "(R)-4'-phosphopantothenate" ["4'-phosphopantothenate", "4'-P-Pantothenate", "D-4'-phosphopantothenate"] "C9H15NO8P" 296.193 -3 "CC([C@H](C(=O)NCCC(=O)[O-])O)(COP([O-])([O-])=O)C"
"4-PHOSPHONOOXY-THREONINE" "4-phosphooxy-L-threonine" ["L-threo-3-hydroxy-homoserine phosphate", "4-phosphonooxy-L-threonine", "4-phospho-hydroxy-threonine", "4-(phosphonooxy)-threonine", "O-phospho-4-hydroxy-L-threonine", "phospho-hydroxy-threonine", "4-(phosphonooxy)-L-threonine", "4-phospho-hydroxy-L-threonine"] "C4H8NO7P" 213.083 -2 "C(=O)([O-])[C@@H]([NH3+])[C@H](O)COP([O-])(=O)[O-]"
"4alpha-Methyl-3-Oxosteroids" "a 4α-methyl-3-oxosteroid" ["a 3-oxo-4α-methylsteroid"] null null 0 "C[C@@H]4(C(=O)CCC2(C)(C(CCC1(C3(CCC([R])C(C)(CCC12)3)))4))"
"4beta-Methyl-3-Oxosteroids" "a 4β-methyl-3-oxosteroid" [] null null 0 "C[C@H]4(C(=O)CCC2(C)(C(CCC1(C3(CCC([R])C(C)(CCC12)3)))4))"
"4Fe-2O-2S-Cluster" "a [4Fe-2O-2S] iron-sulfur cluster" ["a Fe₄S₂O₂ iron-sulfur-oxygen cluster", "Iron-oxo-sulfur (4Fe-2O-2S)"] "HO2S2Fe4" 320.515 1 "[Fe][S+]1([Fe](O)S[Fe](O[Fe])1)"
"4prime-Hydroxyflavanones" "a 4'-hydroxyflavanone" [] null null 0 "c2([R7])(c([R6])c3(C(=O)C([R5])C(c1(c([R1])c([R2])c(O)c([R3])c([R4])1))Oc(c([R9])c([R8])2)3))"
"4R-Limonene-1-2-epoxides" "a (4R)-1,2-epoxymenth-8-ene" ["a (4R)-limonene-1,2-epoxide"] "C10H16O" 152.236 0 "C=C([C@@H]1(CCC2(C(C1)O2)(C)))C"
"4S-limonene-1-2-epoxides" "a (4S)-1,2-epoxymenth-8-ene" ["a (4S)-limonene-1,2-epoxide"] "C10H16O" 152.236 0 "C=C([C@H]1(CCC2(C(C1)O2)(C)))C"
"5-10-METHENYL-THF" "5,10-methenyltetrahydrofolate mono-L-glutamate" ["N5-N10-CH-THF mono-L-glutamate", "N5-N10-methenyltetrahydrofolate mono-L-glutamate", "CH-THF mono-L-glutamate", "5,10-methenyl-THF mono-L-glutamate", "anhydroleucovorin mono-L-glutamate", "methenyl-tetrahydrofolate mono-L-glutamate", "methenyl-THF mono-L-glutamate", "methenyl-H₄F mono-L-glutamate", "5,10-methenyl-H₄PteGlu₁"] "C20H20N7O6" 454.421 -1 "C4(Nc1(nc(N)[nH]c(=O)c1[N+]3(\[C@H](CN(c2(ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O))/C=3)4)))"
"5-10-METHENYL-THF-GLU-N" "a 5,10-methenyltetrahydrofolate" ["a 5,10-methenyl-THF"] null null 0 "C4(Nc1(nc(N)[nH]c(=O)c1[N+]3(\[C@H](CN(c2(ccc(cc2)C(=O)N[C@@H](CCC([R])=O)C([O-])=O))/C=3)4)))"
"5-2-me-oxy-2-oxo-et-ur-34-tRNA" "a 5-(2-methoxy-2-oxoethyl)uridine³⁴ in tRNA" ["a tRNA containing 5-(2-methoxy-2-oxoethyl)uridine³⁴", "an mcm⁵U³⁴ in tRNA", "5-methoxycarbonylmethyl-uridine³⁴ in tRNA"] null null -2 "COC(=O)Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-6-DihydroUracil-tRNAs" "a 5,6-dihydrouracil in tRNA" ["tRNA containing 5,6-dihydrouracil"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"5-AMINO-5-DEOXY-D-GALACTOPYRANOSIDE" "5-amino-5-deoxy-D-galactopyranoside" [] "C6H14NO5" 180.18 1 "C([C@@H]1([C@@H]([C@@H]([C@H](C([NH2+]1)O)O)O)O))O"
"5-AMINO-LEVULINATE" "5-aminolevulinate" ["5-amino-4-oxopentanoate", "5-amino-4-oxo-pentanoic acid", "5-amino-levulinic acid", "5-amino-4-oxopentanoic acid", "δ-aminolevulinate", "5-aminolevulinic acid", "5-amino-levulinate", "ALA", "δ-aminolevulinic acid"] "C5H9NO3" 131.131 0 "C(C(C[NH3+])=O)CC([O-])=O"
"5-AMINOPENTANOATE" "5-aminopentanoate" ["5-aminovalerate", "δ-aminovalerate", "δ-amino-valeric acid", "5-aminopentanoic acid", "5-aminovaleric acid", "δ-aminovaleric acid", "δ-amino-N-valeric acid", "δ-amino-N-valerate"] "C5H11NO2" 117.147 0 "C(CC[NH3+])CC(=O)[O-]"
"5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE-" "UDP-β-L-threo-pentapyranos-4-ulose" ["UDP-4-keto-α-D-xylose", "UDP-4-dehydro-α-D-xylose", "UDP-4-keto-pyranose", "uridine 5'-β-L-threo-pentapyranosyl-4''-ulose diphosphate", "UDP-4-ketopentose", "UDP-L-Ara4O"] "C14H18N2O16P2" 532.247 -2 "C3(O[C@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](O)[C@@H](O)C(=O)3)"
"5-carbo-me-ami-me-ur-34-tRNALeu" "a 5-carboxymethylaminomethyluridine³⁴ in tRNA^Leu" [] null null -2 "C([NH2+]CC([O-])=O)c1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a tRNA^Leu])[C@@H](OP(=O)(O[a tRNA^Leu])[O-])[C@@H](O)2))"
"5-CarboxyMeAmMe-2-O-MeU34-tRNALeu" "a 5-carboxymethylaminomethyl-2'-O-methyluridine³⁴ in tRNA^Leu" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a tRNA^Leu])[O-])[C@@H](COP(=O)([O-])O[a tRNA^Leu])O[C@@H](n1(cc(C[NH2+]CC([O-])=O)c(=O)[nH]c(=O)1))2)"
"5-CHLOROFORMYCIN" "5'-chloroformycin" [] "C10H12N5O4Cl" 301.689 0 "C(O)[C@H]1(O[C@H]([C@H](O)[C@H](O)1)c3(n[nH]c2(c(N)nc(Cl)nc23)))"
"5-D-GLUTAMYL-D-GLUTAMYL-PEPTIDE" "a 5-D-glutamyl-D-glutamyl-peptide" ["a γ-D-glutamyl-D-glutamyl-peptide"] null null -1 "C([O-])(=O)[C@@H](CCC(=O)N[a peptide])NC(=O)CC[C@@H]([NH3+])C([O-])=O"
"5-DEHYDROGLUCONATE" "5-dehydro-D-gluconate" ["5-keto-D-gluconic acid", "5-keto-D-gluconate", "5-ketogluconate", "5-dehydrogluconate"] "C6H9O7" 193.133 -1 "C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"5-Deoxy-D-Ribofuranose" "5-deoxy-D-ribofuranose" [] "C5H10O4" 134.132 0 "C[C@H]1(OC(O)[C@@H]([C@@H]1O)O)"
"5-Deoxy-D-Ribose" "5-deoxy-D-ribose" ["(2R,3R,4R)-2,3,4-trihydroxypentanal", "(2R,3R,4R)-2,3,4-trihydroxyvaleraldehyde", "5'-deoxyribose", "5-deoxy-aldehydo-D-ribose", "5-desoxy-D-ribose", "D-ribo-2,3,4-trihydroxyvaleraldehyde"] "C5H10O4" 134.132 0 "C[C@@H](O)[C@@H](O)[C@@H](O)C=O"
"5-Deoxypentoses" "a 5-deoxypentose" [] "C5H10O4" 134.132 0 "CC(O)C(O)C(O)C=O"
"5-Dephospho-DNA" "a 5'-dephospho-[DNA]" [] null null -1 "C(O)[C@H]1(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])1)"
"5-ETHYLTHIOADENOSINE" "5'-ethylthioadenosine" [] "C12H17N5O3S" 311.358 0 "CCSC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"5-FORMYL-THF" "(6S)-5-formyl-tetrahydrofolate mono-L-glutamate" ["n5-formyltetrahydrofolate monoglutamate", "n5-formyl-thf monoglutamate", "N⁵-formyl-THF monoglutamate", "5-formyl-H4F monoglutamate", "5-formyl-THF monoglutamate", "folinic acid monoglutamate", "5-CHO-THF monoglutamate", "folinate", "formyl-H4F monoglutamate", "citrovorum factor", "N⁵-formyl-H4F monoglutamate", "N⁵-formyl-H₄PteGlu₁", "(6S)-leucovorin"] "C20H21N7O7" 471.429 -2 "C(Nc1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))[C@H]3(CNc2(c(c(=O)[nH]c(N)n2)N(C=O)3))"
"5-Halogenated-Analogs" "a 5-halogenated analog" [] null null 0 null
"5-Hydroxy-23S-rRNA-Cytosines2501" "a 5-hydroxycytosine²⁵⁰¹ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(cc(O)c(N)nc1=O))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"5-HYDROXY-CTP" "5-hydroxy-CTP" ["5-hydroxycytidine triphosphate"] "C9H12N3O15P3" 495.126 -4 "C(OP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])[C@@H]2([C@H]([C@@H](O)[C@H](n1(cc(O)c(N)nc1=O))O2)O)"
"5-HYDROXY-L-LYSINE" "5-hydroxy-L-lysine" ["5-hydroxylysine", "hydroxylysine", "δ-hydroxy-L-lysine", "2,6-diamino-5-hydroxyhexanoate", "5-hydroxy-2,6-diaminohexanoate"] "C6H15N2O3" 163.196 1 "C(C[C@H]([NH3+])C(=O)[O-])C(O)C[NH3+]"
"5-HYDROXY-PIPECOLATE" "5-hydroxypipecolate" [] "C6H11NO3" 145.158 0 "C1(C(CCC(C(=O)[O-])[NH2+]1)O)"
"5-Hydroxyfurocoumarins" "a 5-hydroxyfurocoumarin" [] null null 0 "c1([R1])(c([R2])c2(c(o1)c([R5])c3(c(c(O)2)C(/[R3])=C([R4])/C(=O)O3)))"
"5-HYDROXYISOURATE" "(S)-5-hydroxyisourate" [] "C5H4N4O4" 184.111 0 "C2([C@]1(O)(NC(=O)NC/1=N/C(=O)N2))(=O)"
"5-hydroxyoligo-deoxyribonucleotides" "a 5'-hydroxy-oligo-deoxyribonucleotide" [] null null -1 "[C@@H]1([a nucleobase])(O[C@H](CO)[C@@H](OP(=O)([O-])O[a deoxyribonucleic acid])C1)"
"5-hydroxyoligo-ribonucleotides" "a 5'-hydroxy-oligo-ribonucleotide" [] null null 0 null
"5-hydroxyoligonucleotides" "a 5'-hydroxyoligonucleotide" [] null null 0 null
"5-HYDROXYU34-TRNA" "a 5-hydroxyuridine³⁴ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(cc(O)c(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"5-IODOPENTAPHOSPHONATE" "5-iodopentaphosphonate" [] "C4H9O3PI" 262.992 -1 "C(P(O)([O-])=O)CCCI"
"5-KETO-4-DEOXY-D-GLUCARATE" "5-dehydro-4-deoxy-D-glucarate" ["3-deoxy-2-keto-L-threo-hexarate", "5-keto-4-deoxy-D-glucarate", "KDG", "3-deoxy-L-threo-hex-2-ulosarate", "GLR", "KGR", "5-KDG", "3-deoxy-(L)-threo-2-hexulosarate", "(2R,3S)-2,3-dihydroxy-5-oxohexanedioate", "2-keto-L-threo-4,5-dihydroxyadipate"] "C6H6O7" 190.109 -2 "C(C(C[C@@H]([C@H](C([O-])=O)O)O)=O)([O-])=O"
"5-L-GLUTAMYL-AMINO-ACID" "an α-(5-L-glutamyl)-amino acid" ["an α-(γ-L-glutamyl)-amino acid"] null null -1 "C(CC(=O)NC([R])C(=O)[O-])[C@H]([NH3+])C(=O)[O-]"
"5-L-GLUTAMYL-L-AMINO-ACID" "an α-(γ-L-glutamyl)-L-amino acid" ["a 5-L-glutamyl-L-amino acid"] null null -1 "[C@H]([R])(C([O-])=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"5-L-GLUTAMYL-PEPTIDE" "a 5-L-glutamyl-[peptide]" ["a γ-L-glutamyl-[peptide]"] null null 0 "C(NC(CC[C@H]([NH3+])C([O-])=O)=O)([R])C(=O)O[a protein]"
"5-methoxycarbonylmethoxyU34-tRNA" "a 5-(methoxycarbonylmethoxy)uridine³⁴ in tRNA" ["a mcmo⁵U³⁴ in tRNA"] null null -2 "COC(=O)COc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methoxyfurocoumarins" "a 5- methoxyfurocoumarin" [] null null 0 "COc2(c1(c([R2])c([R1])oc1c([R5])c3(c2C(/[R3])=C([R4])/C(=O)O3)))"
"5-methoxyU34-tRNA" "a 5-methoxyuridine³⁴ in tRNA" ["mo⁵U34"] null null -2 "COc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methyl-2-thiouracil54-in-tRNA" "a 5-methyl-2-thiouracil⁵⁴ in tRNA" ["a tRNA containing 5-methyl-2-thiouracil⁵⁴"] null null -2 "CC1(\C(=O)NC(=S)N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methyl-23S-rRNA-Cytosines" "a 5-methylcytosine in 23S rRNA" [] null null -2 "Cc1(c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)2))=O)"
"5-METHYL-DL-TRYPTOPHAN" "5-methyl-DL-tryptophan" ["5-methyltryptophan"] "C12H14N2O2" 218.255 0 "Cc1(cc2(c(cc1)[nH]cc2CC(C([O-])=O)[NH3+]))"
"5-METHYL-THF" "5-methyltetrahydropteroyl mono-L-glutamate" ["5-methyltetrahydrofolate mono-L-glutamate", "5-methyl-THF mono-L-glutamate", "5-methyl-5,6,7,8-tetrahydrofolate mono-L-glutamate", "n5-methyltetrahydrofolate mono-L-glutamate", "N5-methyl-THF mono-L-glutamate", "methyl-THF mono-L-glutamate", "methyl-tetrahydrofolate mono-L-glutamate", "methyl-H4F mono-L-glutamate", "5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamate", "N⁵-methyl--H₄PteGlu₁", "N⁵-methyltetrahydropteroyl mono-L-glutamate"] "C20H23N7O6" 457.445 -2 "CN2([C@H](CNc1(c(c(=O)[nH]c(N)n1)2))CNc3(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc3))"
"5-METHYL-THF-GLU-N" "a 5-methyltetrahydrofolate" ["an N⁵-methyltetrahydrofolate"] null null -1 "CN1([C@H](CNc2(c1c([nH]c(n2)N)=O))CNc3(ccc(C(N[C@H](C(=O)[O-])CCC([R])=O)=O)cc3))"
"5-METHYLAMINOMETHYL-2-SELENOURIDINE" "5-methylaminomethyl-2-selenouridine" ["mnm(5)se(2)U", "mnm⁵se²U"] "C11H16N3O5Se" 349.224 -1 "C[N-]CC1(\C(=O)NC(N(\C=1)[C@H]2([C@@H]([C@@H]([C@@H](CO)O2)O)O))=[Se])"
"5-METHYLAMINOMETHYL-2-THIOURIDINE" "5-methylaminomethyl-2-thiouridine" ["mnm⁵s²U"] "C12H20N3O5S" 318.367 1 "C[NH2+]CCC1(\C(=O)NC(N(\C=1)[C@H]2([C@@H]([C@@H]([C@@H](CO)O2)O)O))=S)"
"5-METHYLCYTOSINE-34-TRNA-PRECURSORS" "a 5 methylcytosine³⁴ in tRNA precursor" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methylcytosine-38-in-tRNAs" "a 5-methylcytosine³⁸ in tRNA" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methylcytosine-40-tRNA-Precursors" "a 5 methylcytosine⁴⁰ in tRNA precursor" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methylcytosine-48-tRNAs" "a 5-methylcytosine⁴⁸ in tRNA" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methylcytosine-49-tRNAs" "a 5-methylcytosine⁴⁹ in tRNA" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"5-Methylcytosine-DNA" "a 5-methylcytosine in DNA" ["DNA containing 5-methylcytosine", "a DNA 5-methylcytosine"] null null -2 "Cc1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))=O)N)"
"5-methylcytosine2278-in-25S-rRNA" "a 5-methylcytosine²²⁷⁸ in 25S rRNA" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 25S rRNA])[C@@H](OP([O-])(=O)O[a 25S rRNA])[C@@H](O)2))"
"5-methylcytosine2870-in-25S-rRNA" "a 5-methylcytosine²⁸⁷⁰ in 25S rRNA" [] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 25S rRNA])[C@@H](OP([O-])(=O)O[a 25S rRNA])[C@@H](O)2))"
"5-METHYLTHIOADENOSINE" "S-methyl-5'-thioadenosine" ["methylthioadenosine", "5'-methylthioadenosine", "MTA", "5'-deoxy-5'-(methylsulfanyl)adenosine", "5'-deoxy-5'-(methylthio)adenosine"] "C11H15N5O3S" 297.331 0 "CSC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"5-METHYLTHIOFORMYCIN" "5'-(methylsulfanyl)formycin" ["5'-methylthiocoformycin", "5'-Mtf", "5'-methylthioformycin", "MTCF"] "C11H15N5O3S" 297.331 0 "CSC[C@H]3(O[C@@H](c1(c2(c([nH]n1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"5-METHYLTHIOTUBERCIDIN" "5'-(methylsulfanyl)tubercidin" ["7-(5-S-methyl-5-thio-β-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine", "5'-methylthiotubercidin"] "C12H16N4O3S" 296.343 0 "c2(cc1(c(N)ncnc1n2[C@@H]3(O[C@H](CSC)[C@@H](O)[C@@H](O)3)))"
"5-N-PROPYLTHIOADENOSINE" "5'-n-propylthioadenosine" [] "C13H19N5O3S" 325.385 0 "CCCSC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"5-Nitroisocytosine-Derivatives" "a 5-nitroisocytosine derivative" [] null null 0 null
"5-OXOPROLINE" "5-oxo-L-proline" ["pyrrolidone-COO", "pyrrolidone-carboxylate", "L-5-pyrrolidone-2-carboxylic acid", "L-pyroglutamic acid", "pyroglutamic acid", "pyroglutamate", "5-pyrrolidone-2-carboxylic acid", "L-pyroglutamate", "pidolic acid"] "C5H6NO3" 128.107 -1 "C(=O)([C@H]1(NC(CC1)=O))[O-]"
"5-oxyacetylU34-tRNA" "a 5-(carboxymethoxy)uridine³⁴ in tRNA" ["a 5-oxyacetyluridine³⁴ in tRNA"] null null -3 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(cc(OCC([O-])=O)c(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"5-P-BETA-D-RIBOSYL-AMINE" "5-phospho-β-D-ribosylamine" ["5-P-β-D-ribosylamine", "PRA", "5-phosphoribosylamine"] "C5H11NO7P" 228.118 -1 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)[C@@H](O)[C@H]([NH3+])O1)"
"5-P-NITROPHENYLTHIOADENOSINE" "5'-(p-nitrophenyl)thioadenosine" [] "C16H16N6O5S" 404.4 0 "C(Sc1(ccc([N+]([O-])=O)cc1))[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE" "N²-formyl-N¹-(5-phospho-β-D-ribosyl)glycinamide" ["5'-phosphoribosyl-N-formylglycineamide", "5'-P-ribosyl-N-formylglycineamide", "5'-phosphoribosyl-N-formylglycinamide", "5-phosphoribosyl-N-formalglycineamide", "5'-phosphoribosyl-formylglycinamide"] "C8H13N2O9P" 312.172 -2 "C(NC=O)C(=O)N[C@H]1([C@H](O)[C@H](O)[C@@H](COP([O-])(=O)[O-])O1)"
"5-Phospho-DNA" "a 5'-phospho-[DNA]" [] null null -3 "C(OP([O-])(=O)[O-])[C@H]1(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])1)"
"5-PHOSPHO-RIBOSYL-GLYCINEAMIDE" "N¹-(5-phospho-β-D-ribosyl)glycinamide" ["5-phospho-β-D-ribosyl-glycineamide", "5'-phosphoribosylglycinamide", "5'-phosphoribosylglycineamide", "5'-p-ribosylglycinamide", "5'-p-ribosylglycineamide"] "C7H14N2O8P" 285.17 -1 "C([NH3+])C(=O)N[C@H]1([C@H](O)[C@H](O)[C@@H](COP([O-])(=O)[O-])O1)"
"5-phosphodinucleotides" "a 5' phosphodinucleotide" [] null null 0 null
"5-Phosphomononucleotides" "a 5'-phosphomononucleotide" [] null null -2 "C(OP(=O)([O-])O)[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](OP(O)(=O)[O-])1)"
"5-phosphooligonucleotides" "a 5'-phosphooligonucleotide" [] null null -5 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]2(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])1))(=O)[O-])2))(=O)[O-])3)"
"5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE" "5-amino-1-(5-phospho-β-D-ribosyl)imidazole" ["5-aminoimidazole ribonucleotide", "5-amino-1-(5-phospho-D-ribosyl)imidazole", "5-aminoimidazole ribotide", "1-(5'-phosphoribosyl)-5-aminoimidazole", "5'-phosphoribosyl-5-aminoimidazole", "phosphoribosylaminoimidazole"] "C8H13N3O7P" 294.18 -1 "c1([nH+]cn(c1N)[C@@H]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)2))"
"5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE" "2-(formamido)-N¹-(5-phospho-β-D-ribosyl)acetamidine" ["5-phosphoribosyl-N-formylglycineamidine", "5'-phosphoribosyl-N-formyl glycineamidine", "5'-phosphoribosylformylglycinamidine"] "C8H15N3O8P" 312.196 -1 "C(NC=O)C(N[C@H]1([C@H](O)[C@H](O)[C@@H](COP([O-])(=O)[O-])O1))=[NH2+]"
"50S-Ribo-protein-L16-Hydroxylarginine" "a [50S ribosomal subunit protein L16]-(3R)-3-hydroxy-L-arginine⁸¹" ["a [50S ribosomal subunit protein L16]-(2S,3R)-3-hydroxyarginine⁸¹"] null null 1 "C(NC(N)=[NH2+])C[C@@H](O)[C@@H](C(=O)[50S ribosomal subunit protein L16])N[50S ribosomal subunit protein L16]"
"50S-Ribosomal-subunit-protein-L16-Arg" "a [50S ribosomal subunit protein L16]-L-arginine⁸¹" [] null null 1 "C(NC([NH3+])=N)CC[C@H](N[50S ribosomal subunit protein L16])C(=O)[50S ribosomal subunit protein L16]"
"56-Dihydrouracil16-in-tRNAs" "a 5,6-dihydrouracil¹⁶ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"56-Dihydrouracil17-in-tRNAs" "a 5,6-dihydrouracil¹⁷ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"56-Dihydrouracil20-in-tRNAs" "a 5,6-dihydrouracil²⁰ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"56-Dihydrouracil20a-in-tRNAs" "a 5,6-dihydrouracil^20a in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"56-Dihydrouracil20b-in-tRNAs" "a 5,6-dihydrouracil^20b in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"56-Dihydrouracil47-in-tRNAs" "a 5,6-dihydrouracil⁴⁷ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"5678-TETRAHYDROPTERIDINE" "a 5,6,7,8-tetrahydropteridine" ["a 5,6,7,8-tetrahydropterine", "a tetrahydropteridine"] "C6H8N4" 136.156 0 "C1(CNc2(ncncc(N1)2))"
"5mCpG-sites" "a 5-methyl-CpG site" ["a 5mCpG site"] null null -3 "Cc1(c(N)nc(n(c1)[C@@H]5(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(OC[C@H]4(O[C@@H](n2(cnc3(c2nc(N)[nH]c(=O)3)))C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])4))(=O)[O-])C5))=O)"
"5Z-dodec-5-enoyl-Lipid" "a [glycerolipid]-(5Z)-dodec-5-enoate" [] null null 0 "CCCCCC\C=C/CCCCCCCCCC([a glycerolipid])=O"
"6-2-N-ACETYL-ETCETERA-MANNOSYL-R" "N-acetyl-β-D-glucosaminyl-(1→2)-α-D-mannosyl-(1→6)-β-D-mannosyl-R" ["6-(2-[N-acetyl-β-D-glucosaminyl]-α-D-mannosyl)-β-D-mannosyl-R", "6-(2-[N-acetyl-β-D-glucosaminyl]-α-D-mannosyl)-β-D-mannosyl-[glycoprotein]"] null null 0 "CC(=O)N[C@@H]3([C@@H](O)[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OC[C@H]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@H](OC([R])[C@@H](C(=O)[a protein])N[a protein])1))2))3)"
"6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R" "N-acetyl-β-D-glucosaminyl-(1→2)-[N-acetyl-β-D-glucosaminyl-(1→6)]-α-D-mannosyl-(1→6)-β-D-mannosyl-R" [] null null 0 "CC(=O)N[C@@H]4([C@@H](O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]3(O[C@H](OC[C@H]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O[a glycoprotein])1))[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)[C@H](O)3))4)"
"6-7-Dihydrobiopterins" "6,7-dihydrobiopterin" ["a 6,7-dihydrobiopterin", "quinoid dihydrobiopterin", "q-dihydrobiopterin"] "C9H13N5O3" 239.233 0 "CC(O)C(O)C2(CNc1(nc(nc(c/1=N/2)=O)N))"
"6-Acetyl-Beta-D-Galactosides" "a 6-acetyl-β-D-galactoside" ["6-acetyl-β-D-galactoside"] null null 0 "CC(=O)OC[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O[R])O1)"
"6-AMINOPENICILLANATE" "6-aminopenicillanate" ["6-Aminopenicillanic acid", "6-APA"] "C8H12N2O3S" 216.254 0 "CC1(C)(S[C@@H]2([C@H]([NH3+])C(=O)N([C@@H](C([O-])=O)1)2))"
"6-Deoxyhexoses" "a 6-deoxypyranose" ["a 6-deoxyhexose"] null null 0 null
"6-Dimethylallyladenosine37-tRNAs" "N⁶-(3-methylbut-2-en-1-yl)-adenine³⁷ in tRNA" ["2-methylthio-N-dimethylallyladenosine³⁷ in tRNA", "tRNA-(2-methylthio-N-6-dimethylallyladenosine)", "N⁶-dimethylallyladenosine³⁷ in tRNA", "N⁶-(3-methylbut-2-en-1-yl)-adenosine³⁷ in tRNA"] null null -2 "CC(C)=CCNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"6-Glc-Protopanaxatriol-ginsenosides" "a protopanaxatriol-type ginsenoside with a single glucosyl at position 6" [] null null 0 "CC(C)=CCC[C@]([C@@H]1([C@@H]3([C@@](C)(CC1)[C@]4(C)(C[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2))[C@H]5(C([C@@H](O)CC[C@](C)([C@@H](C[C@@H](O)3)4)5)(C)C)))))(C)O[R]"
"6-Gly-Glc-Protopanaxatriol-ginsenosides" "a protopanaxatriol-type ginsenoside with two glycosyl residues at position 6" [] null null 0 "CC(C)=CCC[C@]([C@@H]1([C@@H]3([C@@](C)(CC1)[C@]4(C)(C[C@H](O[C@H]2([C@H](O[R1])[C@@H](O)[C@H](O)[C@@H](CO)O2))[C@H]5(C([C@@H](O)CC[C@](C)([C@@H](C[C@@H](O)3)4)5)(C)C)))))(C)O[R2]"
"6-H-5-I-2-methylhexanoates" "a 6-hydroxy-5-isopropenyl-2-methylhexanoate" ["a 6-hydroxyisoprop(en)ylmethylhexanoate"] "C10H17O3" 185.242 -1 "C=C(C)C(CCC(C)C(=O)[O-])CO"
"6-Hydroxy-3-isopropenylheptanoates" "a 6-hydroxy-3-isopropenylheptanoate" [] "C10H17O3" 185.242 -1 "C=C(C)C(CCC(O)C)CC([O-])=O"
"6-Hydroxy-37-dimethyloctanoate" "a 6-hydroxy-3,7-dimethyloctanoate" [] "C10H19O3" 187.258 -1 "CC(C)C(O)CCC(C)CC([O-])=O"
"6-Hydroxy-Purine-Nucleotides" "a 6-hydroxypurine nucleotide" [] "C10H13N4O8P" 348.208 0 "C(OP(=O)(O)O)C1(C(O)C(O)C(O1)n2(cnc3(c2ncnc(O)3)))"
"6-hydroxysphingosines" "a (6R)-6-hydroxy-sphingosine ceramide" [] null null 0 "CCCCCCCCCCCC[C@@H](O)CC[C@@H](O)[C@@H](NC(=O)[R])CO"
"6-isopropenyl-3-methyloxepan-2-one" "a 6-isopropenyl-3-methyloxepan-2-one" ["a 6-isopropenyl-3-methyl-2oxo-oxepanon", "an isoprop(en)ylmethyloxepan-2-one"] "C10H16O2" 168.235 0 "C=C(C)C1(CCC(C)C(=O)OC1)"
"6-Methoxy-3-Methyl-2-Polyprenyl-14-Benzoquinol" "a 5-methoxy-2-methyl-3-(all-trans-polyprenyl)benzene-1,4-diol" ["a 6-methoxy-3-methyl-2-(all-trans-polyprenyl)-1,4-benzoquinol"] null null 0 "CC(/C[R])=C\Cc1(c(c(OC)cc(c1C)O)O)"
"6-O-sulfate-cellulose" "6-O-sulfate cellulose" [] null null -2 "[C@@H]1([R1])([C@H](O)[C@@H](O)[C@@H](O[C@H](COS(=O)(=O)[O-])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](COS(=O)(=O)[O-])3)O[C@H]4([C@H](O)[C@@H](O)[C@H]([R2])O[C@H](CO)4))))"
"6-Phospho-b-D-galactosides" "a 6-phospho-β-D-galactoside" [] null null -2 "C(OP(=O)([O-])[O-])[C@@H]1([C@H](O)[C@@H]([C@@H](O)[C@H](O[R])O1)O)"
"6-Phosphoglc-3-Phosphoglc-Amylopectins" "a 6-phosphogluco-3-phosphogluco-amylopectin" [] null null 0 null
"6-Phosphogluco-Amylopectins" "a 6-phosphogluco-amylopectin" [] null null 0 null
"6-Phosphogluco-Maltodextrins" "a 6-phosphogluco-maltodextrin" ["[Glc]_(n)Glc6-P"] null null -2 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O[R])O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](OC([C@@H]([C@H]3O)O)O)CO))COP(=O)([O-])[O-])))O"
"6-PYRUVOYL-5678-TETRAHYDROPTERIN" "(6R)-6-pyruvoyl-5,6,7,8-tetrahydropterin" ["(6R)-6-pyruvoyl tetrahydropterin", "6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin", "pyruvoyl-H₄-pterin", "PPH₄"] "C9H11N5O3" 237.218 0 "CC(=O)C(=O)[C@H]1(CNc2(nc(N)[nH]c(=O)c(N1)2))"
"6-SELENO-OCTANOATE" "6-seleno-octanoate" [] "C8H15O2Se" 222.165 -1 "CCC([SeH])CCCCC(=O)[O-]"
"6-SULFO-ALPHA-ETCETERA-ACYLGLYCEROL" "a 6-sulfo-α-D-glucosyl-1,6-α-D-glucosyl-1,6-α-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" [] null null -1 "C(O[R1])[C@H](CO[C@H]3(O[C@H](CO[C@H]2(O[C@H](CO[C@H]1(O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]([C@@H](O)1)O))[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O)[C@@H](O)3))OC(=O)[R2]"
"6-Sulfo-sLex-Antigen" "a 6-sulfo-sialyl Lewis x epitope" ["an sLe^x antigen", "αNeuNAc-(2→3)-βGal-(1→4)-[αFuc-(1→3]-6-sulfo-βGlcNAc-[protein]", "a 6-sulfo sialyl Lewis x antigen"] null null -2 "C[C@@H]4(O[C@@H](O[C@@H]3([C@@H](NC(C)=O)[C@@H](O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@]1(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO))[C@@H](O)2))3)O[R]))[C@H]([C@@H]([C@@H]4O)O)O)"
"6-THIO-OCTANOATE" "6-thio-octanoate" [] "C8H15O2S" 175.265 -1 "CCC(S)CCCCC(=O)[O-]"
"67-DIHYDROPTERIDINE" "a 6,7-dihydropteridine" [] null null 0 "c1([R])(nc([R])c2(\c(\n1)=N/C([R])([R])C([R])([R])\N=2))"
"67-Dihydropterins" "a 6,7-dihydropterin" ["a quinonoid dihydrobiopterin"] null null 0 "c1(N)(nc(=O)c2(\c(n1)NCC([R])/N=2))"
"6R-6-FLUORO-EPSP" "(6R)-6-fluoro-5-enolpyruvoylshikimate 3-phosphate" ["(6R)-6-fluoro-EPSP"] "C11H11O9FP" 337.175 -3 "C=C([O-])C(=O)O[C@@H]1([C@@H](C(/C(=O)[O-])=C/[C@@H]([C@H]1O)OP(C)(=O)[O-])F)"
"6S-6-FLUORO-EPSP" "(6S)-6-fluoro-5-enolpyruvoylshikimate 3-phosphate" ["(6S)-6-fluoro-EPSP"] "C11H11O9FP" 337.175 -3 "C=C([O-])C(=O)O[C@@H]1([C@H](C(/C(=O)[O-])=C/[C@@H]([C@H]1O)OP(C)(=O)[O-])F)"
"6S-Carveols" "a (6S)-carveol" [] "C10H16O" 152.236 0 "C=C(C)C1(C\C=C(C)/[C@@H](O)C1)"
"7-8-Dihydroneopterins" "a 7,8-dihydroneopterin" ["a 2-amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)-7,8-dihydropteridine"] "C9H13N5O4" 255.233 0 "C2(Nc1(nc([nH]c(c1/N=C2/C(C(O)CO)O)=O)N))"
"7-8-DIHYDROPTEROATE" "7,8-dihydropteroate" ["dihydropterate", "H2Pte", "dihydropteroate"] "C14H13N6O3" 313.295 -1 "C(Nc1(ccc(C(=O)[O-])cc1))C3(CNc2(c(c(=O)[nH]c(N)n2)N=3))"
"7-AMINOMETHYL-7-DEAZAGUANINE" "preQ₁" ["7-aminomethyl-7-deazaguanine", "7-aminomethyl-7-carbaguanine"] "C7H10N5O" 180.189 1 "C([NH3+])c2(c1(c(=O)[nH]c(N)nc1[nH]c2))"
"7-Beta-Hydroxysteroids" "a 7-β-hydroxysteroid" [] null null 0 "CC34(CCC2(C([C@@H](O)CC1(CCCCC(C)12))C(CCC([R])3)4))"
"7-CYANO-7-DEAZAGUANINE" "preQ₀" ["7-cyano-7-deazaguanine", "7-cyano-7-carbaguanine"] "C7H5N5O" 175.149 0 "c12(c(c([nH]c(n1)N)=O)c(c[nH]2)C#N)"
"7-Deazapurine-Bases" "a 7-deazapurine base" [] null null 0 null
"7-Deazapurines" "a 7-deazapurine" [] "C6H5N3" 119.126 0 "c1([nH]cnc2(c1ccn2))"
"7-dihydroxy-bacteriochlorophyllide-c" "a 7¹,7¹-dihydroxybacteriochlorophyllide c" [] null null -2 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C(C)\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C(O)O)=6)/N=7)))))))"
"7-dihydroxy-bacteriochlorophyllide-d" "a 7¹,7¹-dihydroxybacteriochlorophyllide d" [] null null -2 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C(O)O)=6)/N=7)))))))"
"7-hydroxy-bacteriochlorophyllide-c" "a 7¹-hydroxybacteriochlorophyllide c" [] null null -2 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C(C)\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/CO)=6)/N=7)))))))"
"7-hydroxy-bacteriochlorophyllide-d" "a 7¹-hydroxybacteriochlorophyllide d" [] null null -2 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/CO)=6)/N=7)))))))"
"7-hydroxyisoflavones" "a 7-hydroxyisoflavone" ["a 7-hydroxyisoflavonoid"] null null 0 "C2([R8])(Oc3(c(C(=O)C(c1(c([R4])c([R3])c([R2])c([R1])c1))2)c([R5])c([R6])c(O)c([R7])3))"
"7-isopropyl-4-methyloxepan-2-ones" "a 7-isopropyl-4-methyloxepan-2-one" ["a 7-isopropyl-4-methyl-2-oxo-oxepanon"] "C10H18O2" 170.251 0 "CC(C)C1(OC(=O)CC(C)CC1)"
"7-methoxyisoflavones" "a 7-methoxyisoflavone" [] null null 0 "COc3(c([R7])c2(OC([R8])C(c1(c([R4])c([R3])c([R2])c([R1])c1))C(=O)c2c([R5])c([R6])3))"
"7-METHYLGUANOSINE-5-PHOSPHATE" "N⁷-methylguanosine 5'-phosphate" ["N⁷-methyl-guanosine-5'-phosphate", "N⁷-methyl-guanosine-phosphate", "N⁷-methyl-GMP", "7-methylguanosine-5'-phosphate"] "C11H15N5O8P" 376.242 -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)2))3))"
"7-Oxosteroids" "a 7-oxosteroid" [] null null 0 "CC34(CCC2(C(C(=O)CC1(CCCCC(C)12))C(CCC([R])3)4))"
"78-dihydrobiopterins" "a 7,8-dihydrobiopterin" ["2-amino-4-hydroxy-6-(1,2-dihydroxypropyl)-7,8-dihydropteridine", "L-erythro-dihydrobiopterin", "7,8-di-H-biopterin", "P-quinonoid-dihydrobiopterin", "dihydrobiopterin", "q-BH2", "7,8-dihydrobiopterin"] "C9H13N5O3" 239.233 0 "CC(O)C(O)C2(\CNc1(nc([nH]c(c1/N=2)=O)N))"
"78-Dihydropteridines" "a 7,8-dihydropteridine" [] null null 0 "c1([R])(nc([R])c2(c(n1)NC([R])([R])C(/[R])=N/2))"
"78-Dihydropterins" "a 7,8-dihydropterin" [] null null 0 "C1(CNc2(c(\N=1)c([nH]c(n2)N)=O))([R])"
"8-AMINO-7-OXONONANOATE" "(8S)-8-amino-7-oxononanoate" ["7-keto-8-aminopelargonate", "KAPA", "7-KAP"] "C9H17NO3" 187.238 0 "C[C@@H](C(CCCCCC([O-])=O)=O)[NH3+]"
"8-hydroxy-dADP" "8-hydroxy-dADP" [] "C10H12N5O10P2" 424.18 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc(O)1)c(N)ncn2)))C[C@H](O)3)"
"8-hydroxy-dGTP" "8-hydroxy-dGTP" ["8-hydroxydeoxyguanosine 5'-triphosphate"] "C10H12N5O14P3" 519.151 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc(O)1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"8-Hydroxyfurocoumarins" "an 8-hydroxyfurocoumarin" [] null null 0 "C1([R4])(=C([R5])C(=O)Oc3(c1c([R3])c2(c(oc([R1])c([R2])2)c(O)3)))"
"8-HYDROXYQUINOLINE" "8-hydroxyquinoline" ["oxyquinoline", "8-quinolinol"] "C9H7NO" 145.16 0 "c1(nc2(c(cc1)cccc(O)2))"
"8-Methoxyfurocoumarins" "an 8-methoxyfurocoumarin" [] null null 0 "COc3(c1(c(C(/[R4])=C([R5])/C(=O)O1)c([R3])c2(c(oc([R1])c([R2])2)3)))"
"8-Methyldemethylmenaquinones" "a 2-demethyl-8-methylmenaquinone" [] null null 0 "CC(/C[R])=C\Cc1(c(c2(c(c(c1)=O)c(C)ccc2))=O)"
"8-Methylmenaquinones" "an 8-methylmenaquinone" ["a thermoplasmaquinone"] null null 0 "CC(/C[R])=C\Cc1(c(c2(c(c(c1C)=O)c(C)ccc2))=O)"
"8-oxo-dADP" "8-oxo-dADP" [] "C10H12N5O10P2" 424.18 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(N)ncn2)))C[C@H](O)3)"
"8-Oxo-dGTP" "8-oxo-dGTP" ["7,8-dihydro-8-oxo-2'-dGTP", "2'-deoxy-7,8-dihydro-8-oxo-guanosine 5'-triphosphate"] "C10H12N5O14P3" 519.151 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"8-SELENO-OCTANOATE" "8-seleno-octanoate" [] "C8H15O2Se" 222.165 -1 "C(CCC[SeH])CCCC(=O)[O-]"
"8-THIO-OCTANOATE" "8-thio-octanoate" [] "C8H15O2S" 175.265 -1 "C(CCCS)CCCC(=O)[O-]"
"8FE-7S" "an [8Fe-7S] cluster" ["a Fe₈S₇ cluster", "a Fe₈S₇ center", "Fe₈S₇", "a Fe₈S₇ iron-sulfur center", "a Fe₈S₇ iron-sulfur cluster", "a [8Fe-7S] iron-sulfur center", "[8Fe-7S]", "P-cluster"] null null 0 "[Fe]157(S([R])[Fe]%10(S9([Fe]2(S61([Fe]3(S([R])2)(S([Fe]4([R])(S3[Fe]([R])(S45)6))7)))S8([Fe]([R])([R])S([Fe]([R])89)%10))))"
"9-apo-Carotenones" "a 9-apo-carotenone" [] null null 0 null
"9-cis-Epoxycarotenoids" "a 9-cis-epoxycarotenoid" [] null null 0 "CC([R])=C/C=C/C(\C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12(O[C@@](C)1C[C@@H](O)CC(C)(C)2)"
"9-Methyl-sphing-4-8-dienine-ceramides" "a 9-methyl-(4E,8E)-sphinga-4,8-dienine ceramide" ["a 9-methyl-sphinga-4,8-dienine ceramide"] null null 0 "CCCCCCCCCC(\C)=C/CC/C=C/[C@H]([C@@H](NC(=O)[R])CO)O"
"a-1-palmitoyl-2-acyl-phosphatidylethanol" "a 1-palmitoyl-2-acyl-phosphatidylethanolamine" ["phosphatidylethanolamine (1-palmitoyl, 2-acyl)", "1-hexadecanoyl-2-acyl-phosphatidylethanolamine", "1-palmitoyl-2-acyl-sn-glycero-3-phosphoethanolamine"] null null 0 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)[R])COP(OCC[NH3+])([O-])=O"
"a-1-palmitoyl-2-acyl-phosphatidylglycero" "a 1-palmitoyl-2-acyl-phosphatidylglycerol" ["1-hexadecanoyl-2-acyl-phosphatidylglycerol", "1-palmitoyl-2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)"] null null -1 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC([R])=O"
"a-1-palmitoyl-2-acyl-phosphatidylserine" "a 1-palmitoyl-2-acyl-phosphatidylserine" ["1-hexadecanoyl-2-acyl-phosphatidylserine", "phosphatidylserine (1-palmitoyl, 2-acyl)", "1-palmitoyl-2-acyl-3-sn-glycero-3-phosphoserine"] null null -1 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)[R])COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"a-1iNisup2sup-ethenoguanine-in-DNA" "a 1,N²-ethenoguanine in DNA" ["εG", "epsilonG"] null null -2 "c2(cn3(c(=O)c1(ncn(c1[nH]c(n2)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C4))))"
"A-2-HYDROXYCARBONYL-COMPOUND" "a 2-hydroxycarbonyl compound" [] null null 0 "C(=O)C(O)[R]"
"A-2-METHYLTHIOCYTOSINE32-IN-TRNA" "a 2-methylthiocytosine³² in tRNA" ["ms²C tRNA"] null null -2 "CSC1(\N(\C=C/C(/N=1)=N)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"a-26-diamino-4-oxo-5-formamidopyrimidine" "a 2,6-diamino-4-oxo-5-formamidopyrimidine in DNA" ["FapyG in DNA"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]2(O[C@@H](Nc1(c(NC=O)c(=O)[nH]c(N)n1))C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])2)"
"a-5-formyluridine-in-DNA" "a 5-formyluridine in DNA" [] null null -2 "C(=O)c1(c(=O)[nH]c(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))=O)"
"A-antigen" "an A antigen" ["an A histo-blood group antigen", "a histo-blood group substance A", "an N-acetyl-α-D-galactosaminyl-(1,3)-[α-L-fucosyl-(1,2)]-β-D-galactosyl-R", "a [glycoprotein]-N-acetyl-α-D-galactosaminyl-(1,3)-[α-L-fucosyl-(1,2)]-D-galactose"] null null 0 "C[C@@H]3(O[C@@H](O[C@H]2([C@H](O[R])O[C@H](CO)[C@H](O)[C@H](O[C@H]1(O[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)1)CO))2))[C@@H](O)[C@@H]([C@H](O)3)O)"
"A-Clusters" "A-cluster" [] null 87.907 0 null
"a-cyclic-polysaccharide" "a cyclic polysaccharide" [] null null 0 null
"A-DARA-HEX-2:5_2:KETO" "a-dara-HEX-2:5|2:keto" ["α-D-Fruf"] null null 0 null
"A-DARA-PEN-1:4" "a-dara-PEN-1:4" ["α-D-Araf"] null null 0 null
"A-DEEP-ROUGH-FORM-LIPOPOLYSACCHARIDE" "a deep rough form lipopolysaccharide" ["Re-LPS"] null null 0 null
"a-denuded-peptidoglycan" "a denuded peptidoglycan" ["a peptidoglycan with cleaved peptide", "[GlcNAc-(1 → 4)-MurNAc]_n", "peptide-free peptidoglycan"] null null -2 "C[C@@H](O[C@@H]4([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)[O-])C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C(=O)[O-]"
"A-DGAL-HEX-1:4" "a-dgal-HEX-1:4" ["α-D-Galf"] null null 0 null
"A-DGAL-HEX-1:5" "a-dgal-HEX-1:5" ["α-D-Galp"] null null 0 null
"A-DGAL-HEX-1:5_6:A" "a-dgal-HEX-1:5|6:a" ["α-D-GalA"] null null 0 null
"A-DGAL-HEX-1:5_6:D" "a-dgal-HEX-1:5|6:d" ["α-D-Fucp"] null null 0 null
"A-DGLC-HEX-1:4" "a-dglc-HEX-1:4" ["α-Glcf"] null null 0 null
"A-DGLC-HEX-1:4_6:A" "a-dglc-HEX-1:4|6:a" [] null null 0 null
"A-DGLC-HEX-1:5" "a-dglc-HEX-1:5" ["α-D-Glcp"] null null 0 null
"A-DGLC-HEX-1:5_6:A" "a-dglc-HEX-1:5|6:a" ["α-D-GlcA"] null null 0 null
"A-DGLC-HEX-1:5_6:D" "a-dglc-HEX-1:5|6:d" ["α-D-Quip"] null null 0 null
"A-DGRO-DGAL-NON-2:6_1:A_2:KETO_3:D" "a-dgro-dgal-NON-2:6|1:a|2:keto|3:d" ["α-Kdn"] null null 0 null
"a-diazole" "a diazole" [] null null 0 null
"A-DIDO-HEX-1:5_6:A" "a-dido-HEX-1:5|6:a" ["α-D-IdoA"] null null 0 null
"A-DMAN-HEX-1:5" "a-dman-HEX-1:5" ["α-D-Manp"] null null 0 null
"A-DMAN-HEX-1:5_6:A" "a-dman-HEX-1:5|6:a" ["α-Man"] null null 0 null
"A-DMAN-HEX-1:5_6:D" "a-dman-HEX-1:5|6:d" ["α-D-Rhap"] null null 0 null
"A-DMAN-OCT-2:6_1:A_2:KETO_3:D" "a-dman-OCT-2:6|1:a|2:keto|3:d" ["α-Kdo"] null null 0 null
"a-DNA-3-alpha-beta-unsaturated-aldehyde" "a [DNA]-3'-α,β-unsaturated aldehyde" [] null null -2 "C(=O)/C=C/[C@@H](O)COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])1))(=O)[O-]"
"A-DNMP-L-TYROSINE" "a 2'-deoxyribonucleoside 5'-monophosphate-L-tyrosine" ["tyrosinyl-5'-dNMP"] null null -1 "C(OP(=O)([O-])Oc1(ccc(cc1)C[C@@H](C(=O)[O-])[NH3+]))[C@H]2(O[C@@H]([a nucleobase])C[C@H](O)2)"
"A-DONOR-PG-WITH-MESODAP-PENTAPEPTIDE" "a donor peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"A-DXYL-PEN-1:5" "a-dxyl-PEN-1:5" ["α-D-Xylp"] null null 0 null
"A-GALACTOSYLCERAMIDE" "a β-D-galactosyl-N-acylsphingosine" ["a galactosylceramide"] null null 0 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))NC(=O)[R])O"
"a-GlcNAc-16-anhydro-MurNAc-tripeptide" "a GlcNAc-1,6-anhydro-MurNAc-tripeptide" [] null null -1 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(=O)[O-])C(=O)[O-])=O"
"A-GLUCOSYLOXYANTHRAQUINONE" "a glucosyloxyanthraquinone" ["glucosyloxyanthraquinone"] "C20H18O8" 386.357 0 "C(O)[C@@H]4([C@H]([C@H](O)[C@@H](O)[C@H](Oc2(cccc3(c(=O)c1(c(cccc1)c(=O)c23))))O4)O)"
"A-GLYCEROL-ESTER" "a glycerol ester" [] null null 0 "C(OC([R])=O)C(O)CO"
"A-HEP-1:5" "a-HEP-1:5" [] null null 0 null
"a-hepta-acylated-core-oligosaccharide-li" "a hepta-acylated core oligosaccharide lipid A (E. coli K-12 type)" ["hepta-acylated lipopolysaccharide", "palmitoylated lipopolysaccharide"] "C178H312N2O90P4" 4044.277 -10 "CCCCCCCCCCCCCCCC(O[C@@H](CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]%12(O[C@H](CO[C@@]%11(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]9(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]8(O[C@H]([C@@H](CO[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)2))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]7(O[C@H](CO[C@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))[C@@H](O)[C@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]6(O[C@H](CO[C@H]5(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)5))[C@@H](O)[C@H](O)[C@@H](O)6)))[C@@H](O)7))[C@H](O)8))[C@H](O)9))[C@H](O[C@]%10(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%10)C(=O)[O-])C%11))[C@H]([C@@H]([C@H]%12NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP([O-])([O-])=O)))CCCCCCCCCCC)=O"
"a-hepta-acylated-lipopolysaccharide" "a hepta-acylated lipopolysaccharide" [] null null 0 null
"A-HEX-1:5" "a-HEX-1:5" [] null null 0 null
"A-HEX-1:5_6:A" "a-HEX-1:5|6:a" ["α-D-HexA"] null null 0 null
"A-KDPB-PHOSPHO-SERINE" "a [K⁺ transporting P-type ATPase KdpB subunit]-O-phospho-L-serine" [] null null -2 "C(=O)([a K⁺ transporting P-type ATPase KdpB subunit])[C@H](COP([O-])([O-])=O)N[a K⁺ transporting P-type ATPase KdpB subunit]"
"A-KDPB-SUBUNIT-L-SERINE" "a [K⁺ transporting P-type ATPase KdpB subunit]-L-serine" [] null null 0 "C([C@@H](N[a K⁺ transporting P-type ATPase KdpB subunit])CO)([a K⁺ transporting P-type ATPase KdpB subunit])=O"
"A-L-GLYCOL" "an L-glycol" [] null null 0 "C(O)[C@H](O)[R]"
"A-LARA-PEN-1:4" "a-lara-PEN-1:4" ["α-L-Araf"] null null 0 null
"A-LGAL-HEX-1:5" "a-lgal-HEX-1:5" ["α-L-Galp"] null null 0 null
"A-LGAL-HEX-1:5_6:D" "a-lgal-HEX-1:5|6:d" ["α-L-Fucp"] null null 0 null
"A-LIDO-HEX-1:5_6:A" "a-lido-HEX-1:5|6:a" ["α-L-IdoA"] null null 0 null
"A-LIPID-HYDROPEROXIDE" "a hydroperoxy-fatty-acyl-[lipid]" [] null null 0 "OO[a glycerolipid]"
"A-LMAN-HEX-1:5_6:D" "a-lman-HEX-1:5|6:d" ["α-L-Rhap"] null null 0 null
"A-LXYL-PEN-1:5" "a-lxyl-PEN-1:5" ["α-L-Xylp"] null null 0 null
"a-lyso-cardiolipin" "a lyso-cardiolipin" ["lyso-CL"] null null 0 null
"a-mature-triacylated-lipoprotein" "an N-acyl-(S-diacyl-sn-glyceryl)-L-cysteinyl-[lipoprotein]" [] null null 0 "C(=O)([a prolipoprotein])[C@@H](NC(=O)[R3])CSC[C@H](OC([R2])=O)COC([R1])=O"
"a-methyl-beta-cyclodextrin" "a methylated β-cyclodextrin" [] null null 0 null
"A-PEPTIDOGLYCAN-MDAP-TRIPEPTIDE" "a peptidoglycan internal segment with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate) tripeptide" ["peptidoglycan tripeptide, glycan chain 1", "a peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate) tripeptide"] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])=O"
"A-PHTHALYLAMIDE" "a phthalylamide" ["a phthalyl (N substituted) amide"] null null -1 "c1(ccc(C(=O)[O-])c(c1)C(=O)N[R])"
"a-polycistronic-transcript-containing-tRNA-amp-mRNA" "a polycistronic transcript containing tRNA & mRNA" [] null null 0 null
"A-Series-Gangliosides" "an a-series ganglioside" [] null null 0 null
"a-single-stranded-DNA-YedK-thiazolidine-" "a single stranded DNA-YedK thiazolidine linkage" ["DNA-YedK cross-link"] null null -4 "C(C3(CSC(C[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])1))(=O)[O-])[C@H](O)COP(O[C@H]2(C[C@H]([a nucleobase])O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])2))(=O)[O-])N3))(=O)[a YedK protein]"
"a-synthetic-antibiotic" "a synthetic antibiotic" [] null null 0 null
"a-thymine-glycol-in-DNA" "a thymine glycol in DNA" [] null null -4 "CC4(O)(C(O)N([C@@H]3(O[C@H](COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])1))(=O)[O-])[C@@H](OP(OC[C@H]2(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])2))(=O)[O-])C3))C(=O)NC(=O)4)"
"a-thymine-in-DNA" "a thymine in DNA" [] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))"
"A-XGAL-HEX-1:5_6:A" "a-xgal-HEX-1:5|6:a" [] null null 0 null
"A-XGLC-HEX-1:5" "a-xglc-HEX-1:5" ["α-Glc"] null null 0 null
"a-YedK-protein-L-cysteine" "an N-terminal L-cysteinyl-[YedK-protein]" [] null null 0 "C(=O)([a YedK protein])[C@@H](N)CS"
"Abscisic-Acid" "abscisic acid" [] null null 0 null
"Abscisic-Acid-Conjugate" "an abscisic acid conjugate" [] null null 0 null
"Abscisic-Acid-Derivative" "an abscisic acid derivative" [] null null 0 null
"Accep-Xyloglucan-With-Xyloglucanyl-Segs" "an acceptor xyloglucan with xyloglucanyl segment" [] null null 0 null
"Acceptor-Xyloglucans" "an acceptor xyloglucan" [] null null 0 null
"ACET" "acetate" ["acetate", "acetic acid", "ethanoate"] "C2H3O2" 59.044 -1 "CC([O-])=O"
"ACETALD" "acetaldehyde" ["acetic aldehyde", "ethanal", "aldehyde", "ethyl aldehyde"] "C2H4O" 44.053 0 "CC=O"
"ACETAMIDE" "acetamide" [] "C2H5NO" 59.068 0 "CC(=O)N"
"Acetan" "acetan" [] null null -3 "C[C@@H]%21(O[C@@H](OC[C@H]1(O[C@H]([C@H](O)[C@@H](O)[C@H](O)1)OC[C@H]2(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)2)O[C@H]3([C@H](O)[C@@H](O)[C@@H](O[C@H](C([O-])=O)3)O[C@H]4([C@@H](O)[C@H](O)[C@@H](COC(=O)C)O[C@@H]4O[C@H]5([C@H](O[R1])[C@@H](CO)O[C@H]([C@H](O)5)O[C@H]%20([C@H](O)[C@@H](O)[C@@H](O[C@H]%11([C@H](O[C@H]%10(O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]9(O[C@H](C([O-])=O)[C@@H](O[C@H]8(O[C@H](CO[C@@H]7(O[C@H](CO[C@@H]6(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)6))[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O)[C@H](O)[C@@H](O)8))[C@H](O)[C@@H](O)9))%10))[C@@H](O)[C@@H](O[C@H](CO)%11)O[C@H]%19([C@H](O)[C@@H](O)[C@@H](O[C@H]%17([C@H](O[C@H]%16(O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]%15(O[C@H](C([O-])=O)[C@@H](O[C@H]%14(O[C@H](CO[C@@H]%13(O[C@H](CO[C@@H]%12(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)%12))[C@@H](O)[C@H](O)[C@@H](O)%13))[C@@H](O)[C@H](O)[C@@H](O)%14))[C@H](O)[C@@H](O)%15))%16))[C@@H](O)[C@@H](O[C@H](CO)%17)O[C@H]%18([C@H](O)[C@@H](O)[C@H](O[C@H](COC(=O)C)%18)O[R2])))O[C@H](COC(=O)C)%19)))O[C@H](COC(=O)C)%20)))))))[C@H](O)[C@H](O)[C@@H](O)%21)"
"Acetate-esters" "an acetyl ester" ["an acetate ester", "an acetic ester"] null null 0 "CC(=O)O[R]"
"ACETOACETYL-COA" "acetoacetyl-CoA" ["3-acetoacetyl-CoA", "acetoacetyl-S-CoA"] "C25H36N7O18P3S" 847.577 -4 "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"ACETOIN" "acetoin" ["acetylmethylcarbinol", "3-hydroxy-2-butanone", "dimethylketol", "3-hydroxybutan-2-one"] "C4H8O2" 88.106 0 "CC(O)C(=O)C"
"ACETOL" "hydroxyacetone" ["1-hydroxy-2-propanone", "acetol", "acetylmethanol", "1-hydroxyacetone"] "C3H6O2" 74.079 0 "CC(=O)CO"
"ACETYL-COA" "acetyl-CoA" ["acetyl coenzyme-A", "ac-CoA", "acetylcoenzyme-A", "acetyl-S-CoA", "ac-S-CoA"] "C23H34N7O17P3S" 805.54 -4 "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP([O-])(OC[C@@H]1([C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))=O)([O-])=O"
"ACETYL-D-GLUCOSAMINYLDIPHOSPHO-UNDECAPRE" "α-D-GlcNAc-PP-Und" ["prenyl-P-P-GlcNAc", "C55-PP-GlcNAc", "GlcNAc-PP-lipid", "GlcNAc-pyrophosphorylundecaprenol", "N-acetyl-glucosaminyl-pyrophosphorylundecaprenol", "undecaprenyl diphospho N-acetyl-glucosamine", "undecaprenyl-N-acetyl-D-glucosaminyl-pyrophosphate", "N-acetyl-D-glucosaminyldiphospho-undecaprenol", "ditrans,polycis-undecaprenyl-N-acetyl-D-glucosaminyl diphosphate", "undecaprenyl-N-acetyl-α-D-glucosaminyl-pyrophosphate", "ECA-lipid I", "N-acetyl-α-D-glucosaminyl-diphospho-undecaprenol", "α-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol"] "C63H103NO12P2" 1128.454 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)"
"ACETYL-GLU" "N-acetyl-L-glutamate" ["N-acetyl-L-glutamic acid", "acetyl-L-glu", "acetyl-L-glutamate", "NAG", "N-acetyl-glutamic acid"] "C7H9NO5" 187.152 -2 "CC(=O)N[C@H](C([O-])=O)CCC(=O)[O-]"
"ACETYL-GLUCOSAMINYL-ETCETERA-MANNOSYL-R" "N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,6-(N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3)-β-D-mannosyl-[protein]" ["N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,6-(N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3)-β-D-mannosyl-R"] null null 0 "CC(N[C@H]5([C@H](O[C@@H]1([C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC[C@@H]2([C@H]([C@@H]([C@@H]([C@@H](O2)OC([R])[C@@H](C(=O)[a protein])N[a protein])O)O[C@@H]3([C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)))O)))O[C@@H]([C@H]([C@@H]5O)O)CO))=O"
"Acetyl-methanofurans" "an acetyl-methanofuran" [] null null -2 "CC(=O)NCc1(cc(co1)COc2(ccc(cc2)CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])N[R]))"
"ACETYL-P" "acetyl phosphate" ["acetyl-P"] "C2H3O5P" 138.016 -2 "CC(OP([O-])(=O)[O-])=O"
"Acetylated-Alginate" "acetylated alginate" ["acetylated alginic acid", "bacterial alginate"] null null -5 "CC(O[C@@H]5([C@H](O)[C@H](O[C@H]1([C@H](O)[C@H](O)[C@@H](O[C@@H](C(=O)[O-])1)O[R2]))O[C@H](C([O-])=O)[C@@H](O[C@@H]4(O[C@@H](C(=O)[O-])[C@@H](O[C@H]3([C@@H](OC(=O)C)[C@@H](O)[C@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R1])[C@H](O)[C@H](O)2))[C@@H](C([O-])=O)O3))[C@H](O)[C@H](O)4))5))=O"
"Acetylated-Amino-Acids" "an acetylated amino acid" [] null null 0 null
"Acetylated-S18-N-terminal-L-alanine" "an N-terminal N-acetyl-L-alanyl-[bS18 protein of 30S ribosome]" [] null null 0 "C[C@@H](C(=O)[a 30S ribosomal subunit protein S18])NC(=O)C"
"Acetylated-S5-N-terminal-L-alanine" "an N-terminal N-acetyl-L-alanyl-[uS5 protein of 30S ribosome]" [] null null 0 "C[C@@H](C(=O)[a 30S ribosomal subunit protein S5])NC(=O)C"
"ACETYLMALTOSE" "1-O-acetyl-α-maltose" [] "C14H24O12" 384.336 0 "CC(O[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO))CO))=O"
"ACETYLMURAMYL-ALANYL-ISOGLUTAMINE" "N-acetylmuramoyl-L-alanyl-D-isoglutamine" ["acetylmuramyl-alanyl-iso-glutamine", "muramyl dipeptide"] "C19H32N4O11" 492.482 0 "C[C@H](NC(=O)[C@@H](C)O[C@@H]1([C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O))C(N[C@@H](C(N)=O)CCC(O)=O)=O"
"ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET" "a ganglioside LM1" ["a αNeuAc-(2→3)-βGal-(1→4)-βGlucNAc-(1→3)-βGal-(1→4)-βGlc-ceramide", "a α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1HARR:1)-ceramide", "a sialosylparagloboside (ambiguous)", "IV³Neu5Ac-nLc4Cer", "a sialosylneolactotetraosylceramide"] null null -1 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)2)O[C@@H]4(O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO))[C@@H](O)4)))[C@@H](O)5)))NC(=O)[R]"
"ACETYLSERINE" "O-acetyl-L-serine" ["O³-acetyl-L-serine", "acetylserine", "O-acetylserine", "(2S)-3-acetyloxy-2-aminopropanoate"] "C5H9NO4" 147.13 0 "CC(OC[C@H]([NH3+])C(=O)[O-])=O"
"Acetylxylan" "acetylxylan" [] null null -4 "C(O[C@@H]4([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]2OC(=O)[O-])O)O[C@@H]3(CO[C@H]([C@@H]([C@H]3O)OC(=O)[O-])O[R2]))))OC[C@H]4O[R1])OC(=O)[O-]))(=O)[O-]"
"Acharan" "acharan sulfate" [] null null -4 "CC(=O)N[C@H]1([C@H](O[C@H](CO)[C@H]([C@@H]1O)O[C@H]2([C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O2)O[C@@H]3([C@H](NC(=O)C)[C@H]([C@@H]([C@@H](CO)O3)O[C@H]4([C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O4)O[R1])O)OS([O-])(=O)=O))O))O)OS([O-])(=O)=O))O[R2])"
"Acharan-L-iduronate" "an [acharan]-α-L-iduronate" [] null null -1 "CC(=O)N[C@H]1([C@H](O[C@H](CO)[C@@H](O[R1])[C@H](O)1)O[C@H]2([C@@H]([C@H]([C@@H](O[C@@H](C([O-])=O)2)O[R2])O)O))"
"Aci-Nitro-Compounds" "an aci-nitro compound" [] null null 0 "C(=[N+](O)[O-])([R2])[R1]"
"Acids" "an acid" ["a carboxylate", "a carboxylic anion", "acid", "RCOOH"] null null -1 "C(=O)([O-])[R]"
"ACP-GROUP" "[acyl-carrier protein]-group" ["[acp]-group"] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a soluble apo-[acyl-carrier protein]])C(=O)[a soluble apo-[acyl-carrier protein]])[C@@H](O)C(=O)NCCC(=O)NCCS"
"ACROLEIN" "acrolein" ["prop-2-enal", "acrylaldehyde", "2-propenal"] "C3H4O" 56.064 0 "C=CC=O"
"ACRYLYL-COA" "acryloyl-CoA" ["acrylyl-coenzyme A", "propenoyl-CoA", "acrylyl-CoA"] "C24H34N7O17P3S" 817.551 -4 "C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"ACTINOMYCIN" "an actinomycin" [] null null 0 "Cc1(ccc(C(=O)N[R1])c2(\N=c3(c(c(c(=O)c(C)c(Oc12)3)N)C(=O)N[R2])))"
"Acyclonucleoside-Analogues" "an acyclonucleoside analogue" [] null null 0 null
"ACYL-COA" "an acyl-CoA" ["fatty acyl thioester-CoA", "RCH2CH2CO-CoA", "acyl-Coenzyme A", "acyl_n+2-CoA", "acyl_n-2-CoA"] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[R])COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Acyl-Group" "an acyl group" [] null null 0 null
"Acyl-homoserine-lactones" "an N-acyl-L-homoserine lactone" ["autoinducer-1", "AI-1"] null null 0 "C1(C[C@H](NC(=O)[R])C(=O)O1)"
"Acyl-homoserines" "an N-acyl-L-homoserine" [] null null -1 "C(=O)([R])N[C@@H](CCO)C(=O)[O-]"
"Acyl-L-Lysines" "an N⁶-acyl-L-lysine" [] null null 0 "C([R])(=O)NCCCC[C@H]([NH3+])C(=O)[O-]"
"Acyl-Phosphates" "an acyl phosphate" ["acyl phosphate"] null null -2 "C(=O)([R])OP(=O)([O-])[O-]"
"Acyl-protein-synthetase" "a [LuxE]-L-cysteine" [] null null 0 "C(=O)([a LuxE long-chain-fatty-acid--protein ligase])[C@@H](N[a LuxE long-chain-fatty-acid--protein ligase])CS"
"Acyl-protein-thioesters" "an acyl-protein thioester" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a soluble apo-[acyl-carrier protein]])C(=O)[a soluble apo-[acyl-carrier protein]])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[R]"
"Acyl-S-Cys-In-Proteins" "an S-acyl-L-cysteinyl-[protein]" [] null null 0 "C(=O)([a protein])[C@H](CSC(=O)[R])N[a protein]"
"ACYL-SN-GLYCEROL-3P" "a 2-lysophosphatidate" ["a 1-acyl-sn-glycerol 3-phosphate", "an acyl-sn-glycerol-3P", "an acyl-sn-glycerol-3 phosphate"] null null -2 "C([C@@H](O)COP([O-])(=O)[O-])OC(=O)[R]"
"ACYL1-6GALBETA1-3ACYL2GRO" "an acylmono-β-D-galactosyldiacylglycerol" ["an acyl1-monogalactosyl-diacylglycerol", "an acyl1->6Galβ1->3acyl2Gro"] null null 0 "C(OC(=O)[R1])[C@H](CO[C@@H]1(O[C@H](COC([R3])=O)[C@H](O)[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"Acylated-Acyl-Acceptors" "an acylated acyl acceptor" ["an acylated acyl donor"] null null 0 "C(=O)([R1])O[R2]"
"Acylated-Amino-Acid-Lipids" "an N-acylated amino acid lipid" [] null null 0 null
"Acylated-Dihydro-Lipoyl-Proteins-Lysine" "an acylated [lipoyl-carrier protein] N⁶-dihydrolipoyl-L-lysine" ["an acylated [enzyme] N⁶-(dihydrolipoyl)lysine"] null null 0 "C([a [lipoyl-carrier protein]])C(=O)[C@H](CCCCNC(CCCCC(S)CCSC([R])=O)=O)N[a [lipoyl-carrier protein]]"
"ACYLCHLORIDE" "an acylchloride" [] null null 0 "C(=O)(Cl)[R]"
"Acylcholines" "an acylcholine" [] null null 1 "C(COC(=O)[R])[N+](C)(C)C"
"ACYLDOLICHOL" "an acyldolichol" [] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(C)CCOC(=O)[R]"
"Acylglycerone-phosphate" "an acylglycerone phosphate" [] null null 0 null
"ACYLSUGAR" "an acylsugar" [] null null 0 null
"ADENINE" "adenine" ["6-aminopurine", "A"] "C5H5N5" 135.128 0 "c1(N)(ncnc2([nH]cnc12))"
"Adenine-34-in-tRNAs" "an adenine³⁴ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Adenine-37-tRNA-Alas" "an adenine³⁷ in tRNA^ala" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Ala])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^Ala])[O-])3)"
"Adenine-Cytokinin-Glucosides" "an adenine-type cytokinin glucoside" [] null null 0 null
"Adenine-Cytokinins" "an adenine-type cytokinin" [] null null 0 null
"Adenine-In-Double-Stranded-RNAs" "an adenine in double-stranded RNA" [] null null -2 "C(OP(=O)([O-])O[a double-stranded RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a double-stranded RNA])[O-])3)"
"Adenine-Nucleotides" "an adenine nucleotide" [] null null 0 null
"ADENINE-RING" "adenine-ring" [] "C5H5N5" 135.128 0 "c1(nc2(c([nH]1)c(ncn2)N))"
"Adenine57-Adenine58-tRNAs" "an adenine⁵⁷/adenine⁵⁸ in tRNA" [] null null -3 "C(OP(O[a transfer RNA])(=O)[O-])[C@H]6(O[C@@H](n1(cnc2(c1ncnc(N)2)))[C@H](O)[C@H](OP(OC[C@H]5(O[C@@H](n3(cnc4(c3ncnc(N)4)))[C@H](O)[C@H](OP(O[a transfer RNA])([O-])=O)5))([O-])=O)6)"
"ADENOSINE" "adenosine" ["adenine-D-ribose", "9-β-D-ribofuranosyl-9H-purin-6-amine", "9-β-D-ribofuranosidoadenine", "adenine riboside"] "C10H13N5O4" 267.244 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"Adenosine-Nucleotides" "an adenosine nucleotide" [] null null 0 null
"ADENOSINE5TRIPHOSPHO5ADENOSINE" "P¹,P³-bis(5'-adenosyl) triphosphate" ["bis(5'-adenosyl) triphosphate", "adenosine 5'-(tetrahydrogen triphosphate), P''-5'-ester with adenosine", "Ap₃A", "adenosine(5')triphospho(5')adenosine", "5',5'''-diadenosine triphosphate"] "C20H24N10O16P3" 753.388 -3 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))[C@H]6(O[C@@H](n4(c5(c(nc4)c(N)ncn5)))[C@H](O)[C@H](O)6)"
"ADENOSINE_DIPHOSPHATE_RIBOSE" "ADP-D-ribose" ["adenosine diphosphate D-ribose", "adenosine 5'-(5-deoxy-D-ribofuranos-5-yl diphosphate)", "adenosine 5'-diphosphoribose"] "C15H21N5O14P2" 557.303 -2 "C(OP(=O)([O-])OP(OC[C@@H]1([C@@H](O)[C@@H](O)C(O1)O))(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"ADENOSYL-HOMO-CYS" "S-adenosyl-L-homocysteine" ["S-adenosyl-L-homocysteine", "SAH", "S-adenosylhomocysteine", "2-S-adenosyl-L-homocysteine", "AdoHcy", "2-S-adenosyl-L-homocysteine", "S-adenosyl-homocysteine", "S-adenosylhomocysteine", "adenosyl-homo-cys", "adenosylhomocysteine", "adenosylhomo-cys", "S-(5'-adenosyl)-homocysteine"] "C14H20N6O5S" 384.409 0 "C(SC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))C[C@@H](C(=O)[O-])[NH3+]"
"ADENOSYL-P4" "P¹,P⁴-bis(5'-adenosyl) tetraphosphate" ["Ap₄A", "AppppA", "P(1),P(4)-bis(5'-adenosyl)tetraphosphate", "bis(5'-adenosyl) tetraphosphate", "5',5'''-diadenosine tetraphosphate"] "C20H24N10O19P4" 832.36 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))[C@H]6(O[C@@H](n4(c5(c(nc4)c(N)ncn5)))[C@H](O)[C@H](O)6)"
"ADENOSYLCOBALAMIN" "adenosylcobalamin" ["coenzyme B₁₂", "cobamide coenzyme", "deoxyadenosylcobalamin", "cobamamide", "vitamin B₁₂", "cobamamid", "5,6-dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide", "(5'-deoxy-5'-adenosyl)cobamide coenzyme", "(5,6-dimethylbenzimidazolyl)cobamide coenzyme", "5'-deoxy-5'-adenosylcobalamin", "5'-deoxyadenosyl vitamin B12", "5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide", "5'-deoxyadenosylcobalamin", "5,6-dimethylbenzimidazolyl-Co-5'-deoxyadenosylcobamide", "calomide", "cobalamin coenzyme", "dibencozide", "funacomide", "adenosylcob(III)alamin"] "C72H100N18O17PCo" 1579.596 0 "Cc%15(cc%13(c(n%12([C@H]%14(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1([C@@H](CC(N)=O)[C@@H]2([C@@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C4(\C(/C)=C5([C@@](CC(=O)N)([C@H](CCC(N)=O)C6(\C=C7(C(C)(C)[C@H](CCC(N)=O)C8(\C(/C)=C1/N2[Co-3]([N+]\3=4)([N+]5=6)([N+]\7=8)(C[C@@H]9([C@H]([C@@H](O)[C@@H](O9)n%10(cnc%11(c%10ncnc%11N)))O))[n+](c%12)%13))))C)))))(C))[C@@H](O)%14)))cc(C)%15))"
"ADENOSYLCOBALAMIN-5-P" "adenosylcobalamin 5'-phosphate" [] "C72H99N18O20P2Co" 1657.56 -2 "Cc%15(cc%13(c(n%12([C@H]%14(O[C@H](COP([O-])(=O)[O-])[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@@]1([C@@H](CC(N)=O)[C@@H]2([C@@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C4(\C(/C)=C7([C@@](CC(=O)N)([C@H](CCC(N)=O)C8(\C=C5(C(C)(C)[C@H](CCC(N)=O)C6(\C(/C)=C1/N2[Co-3]([N+]\3=4)([N+]\5=6)([N+]7=8)(C[C@@H]9([C@H]([C@@H](O)[C@@H](O9)n%10(cnc%11(c%10ncnc%11N)))O))[n+](c%12)%13))))C)))))(C))[C@@H](O)%14)))cc(C)%15))"
"Adenosylcobamide" "an adenosylcobamide" [] null null -1 "C[C@H]2(OP([O-])(O[C@H]1([C@@H](O)[C@H](O[C@H](CO)1)O[a cobamide lower ligand][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(cnc%13(c%12ncnc%13N)))O))))=O)"
"ADENOSYLCOBINAMIDE" "adenosylcobinamide" ["AdoCbi"] "C58H84N16O11Co" 1240.332 1 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]%11([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-2]([N+]\2=3)([N+]4=5)([N+]\6=7)C[C@@H]8([C@H]([C@@H](O)[C@@H](O8)n9(cnc%10(c9ncnc%10N)))O))%11))))))))"
"ADENOSYLCOBINAMIDE-GDP" "adenosylcobinamide-GDP" ["Adenosine-GDP-cobinamide"] "C68H95N21O21P2Co" 1663.504 -1 "C[C@@H](OP([O-])(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3))([O-])=O)=O)CNC(=O)CC[C@]4(C)([C@@H](CC(=O)N)[C@@H]%14([C@@]%12(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C%13(\C(/C)=C%10([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C%11(\C=C8(C(C)(C)[C@H](CCC(N)=O)C9(\C(/C)=C4/N([Co-2](C[C@@H]7([C@@H](O)[C@H]([C@H](n6(cnc5(c(N)ncnc56)))O7)O))([N+]\8=9)([N+]%10=%11)[N+]\%12=%13)%14))))))))"
"ADENOSYLCOBINAMIDE-P" "adenosyl-cobinamide phosphate" ["adenosylcobinamide-P"] "C58H83N16O14PCo" 1318.296 -1 "C[C@@H](OP([O-])([O-])=O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]%11([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-2]([N+]\2=3)([N+]4=5)([N+]\6=7)C[C@@H]8([C@H]([C@@H](O)[C@@H](O8)n9(cnc%10(c9ncnc%10N)))O))%11))))))))"
"Adenylates" "an adenylate" [] null null 0 null
"ADENYLOSUCC" "adenylosuccinate" ["N⁶-(1,2-dicarboxyethyl)AMP", "adenylosuccinic acid"] "C14H14N5O11P" 459.265 -4 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N[C@@H](CC(=O)[O-])C([O-])=O)ncn2)))[C@H](O)[C@H](O)3)"
"ADIPATE" "adipate" ["adipic acid", "hexanedioic acid", "1,4-butanedicarboxylic acid"] "C6H8O4" 144.127 -2 "C(CC([O-])=O)CCC(=O)[O-]"
"ADP" "ADP" ["adenosine pyrophosphate", "adenosine 5'-pyrophosphate", "adenosine-5'-diphosphate", "adenosine-diphosphate", "adenosine-5-diphosphate"] "C10H12N5O10P2" 424.18 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"ADP-Aldoses" "an ADP-aldose" [] null null -2 "C(OP(=O)([O-])OP(O[R])(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"ADP-D-GLUCOSE" "ADP-α-D-glucose" ["adenosine diphosphate glucose", "ADP-glucose", "ADP-D-glucose", "adenosine-5'-diphosphoglucose"] "C16H23N5O15P2" 587.33 -2 "C([C@@H]1([C@H]([C@@H]([C@H]([C@H](O1)OP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])O)O)O))O"
"ADP-D-GLYCERO-D-MANNO-HEPTOSE" "ADP-D-glycero-β-D-manno-heptose" ["2-[[[5-[(6-amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-6- (1,2-dihydroxyethyl)tetrahydropyran-3,4,5-triol", "ADP-D-β-D-heptose", "D,D-Hep"] "C17H25N5O16P2" 617.356 -2 "C(O)[C@@H](O)[C@H]4(O[C@@H](OP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])[C@H]([C@H]([C@@H]4O)O)O)"
"ADP-D-Ribosyl-Acceptors" "an ADP-D-ribosyl acceptor" [] null null 0 null
"ADP-D-ribosyl-nitrogen-reductases" "a [dinitrogen reductase]-N^ω-α-( ADP-D-ribosyl)-L-arginine" [] null null -1 "C(NC(NC[C@H]4(O[C@H](OP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O))=[NH2+])CC[C@@H](C(=O)[a dinitrogen reductase])N[a dinitrogen reductase]"
"ADP-GROUP" "ADP group" [] "C10H13N5O10P2" 425.188 -2 "C(OP(OP([O-])(=O)O)(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"ADP-L-GLYCERO-D-MANNO-HEPTOSE" "ADP-L-glycero-β-D-manno-heptose" ["2-[[[5-[(6-amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-6-(1,2-dihydroxyethyl)tetrahydropyran-3,4,5-triol", "ADP-L-glycero-D-manno-heptose"] "C17H25N5O16P2" 617.356 -2 "C([C@@H]([C@H]4(O[C@@H](OP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])[C@H]([C@H]([C@@H]4O)O)O))O)O"
"ADP-MANNOSE" "ADP-mannose" [] "C16H23N5O15P2" 587.33 -2 "C(OP(=O)([O-])OP(O[C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O))(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"ADP-RIBOSE-P-OR-NOP" "an ADP-ribose" [] null null 0 null
"ADP-SUGARS" "an ADP-sugar" [] null null -2 "C(OP(=O)([O-])OP(O[R])(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"Aerobacter-Polysaccharides" "capsular polysaccharide (Aerobacter aerogenes)" ["{Gal-α(1→3)-[GlcA-β(1→2)]-Man-α(1→3)-Gal}_n"] null null -1 "C([R])[C@@H]4([C@H](O)[C@@H](O[C@@H]3([C@@H](O[C@@H]1(O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](CO[R])[C@@H](O)2))[C@H](O)[C@@H](CO)O3))[C@@H](O)[C@@H](CO)O4)"
"AG+" "Ag⁺" ["silver(I)", "Ag^I"] "Ag" 107.87 1 "[Ag+]"
"Agarans" "an agaran" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O[R1])[C@@H](O[R3])[C@@H](O1)O[C@@H]2([C@@H](O[C@H]([C@@H](O)[C@@H]2O)O[C@H]3([C@@H](O)[C@@H](CO)O[C@H]([C@H](O[R3])3)O[C@@H]4([C@@H](O[C@H]([C@@H](O)[C@H](O)4)O[R2])CO[R3])))CO[R3]))"
"Agaro-oligosaccharides" "an agaro-oligosaccharide" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O[R1])[C@@H](O)[C@@H](O1)O[C@@H]2([C@@H]3(CO[C@@H]2[C@H](O)[C@@H](O3)O[C@H]4([C@@H](O)[C@@H](CO)O[C@H]([C@H](O)4)O[C@@H]6([C@@H]5(CO[C@H]([C@H](O)[C@@H](O5)O[R2])6))))))"
"Agaroses" "an agarose" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O[R1])[C@@H](O)[C@@H](O1)O[C@@H]2([C@@H]3(CO[C@@H]2[C@H](O)[C@@H](O3)O[C@H]4([C@@H](O)[C@@H](CO)O[C@H]([C@H](O)4)O[C@@H]6([C@@H]5(CO[C@H]([C@H](O)[C@@H](O5)O[R2])6))))))"
"Aggrecan" "aggrecan" ["chondroitin sulfate proteoglycan 1"] null null 0 null
"Aggrecan-Cleavage-products" "an aggrecan cleavage product" [] null null 0 null
"AGMATHINE" "agmatine" ["(4-aminobutyl)guanidine", "N-(4-aminobutyl)guanidine"] "C5H16N4" 132.208 2 "C(CCC[NH3+])NC(N)=[NH2+]"
"agmatinylcytidine34-tRNA-Ile2" "an agmatinylcytidine³⁴ in tRNA^Ile2" [] null null -1 "C(NC(N)=[NH2+])CCCNC1(\N(\C=C/C(\N=1)=N)[C@@H]2(O[C@H](COP(=O)([O-])O[tRNA^Ile2])[C@@H](OP(=O)(O[tRNA^Ile2])[O-])[C@@H](O)2))"
"AICAR" "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" ["Z-nucleotide", "AICA ribonucleotide", "5'-phosphoribosyl-5-amino-4-imidazole carboxamide", "5-amino-4-imidazolecarboxamide ribotide", "5'-P-ribosyl-5-amino-4-imidazole carboxamide", "aminoimidazole carboxamide ribonucleotide", "5-aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 5'-monophosphate", "ZMP"] "C9H13N4O8P" 336.197 -2 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(c(c(nc1)C(=O)N)N))[C@H](O)[C@H](O)2)"
"ALA-GLY" "L-alanyl-glycine" ["Ala-Gly"] "C5H10N2O3" 146.146 0 "C[C@H]([NH3+])C(NCC([O-])=O)=O"
"ALBENDAZOLE-S-OXIDE" "albendazole S-oxide" [] "C12H15N3O3S" 281.329 0 "CCCS(=O)c1(ccc2(nc([nH]c(c1)2)NC(=O)OC))"
"Alcohols" "an alcohol" ["alcohol", "ROH"] null null 0 "O[R]"
"Aldaric-Acids" "an aldaric acid" [] null null 0 null
"Aldehydes" "an aldehyde" ["aldehyde", "RCHO"] null null 0 "C(=O)[R]"
"Aldehydes-Or-Ketones" "an aldehyde or ketone" ["aldehyde or ketone"] null null 0 null
"Aldehydo-D-altrose" "aldehydo-D-altrose" [] "C6H12O6" 180.157 0 "C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO"
"Alditol-Derivatives" "an alditol derivative" ["a sugar alcohol derivative"] null null 0 null
"Alditol-phosphates" "an alditol phosphate" ["a sugar alcohol phosphate"] null null 0 null
"Aldodioses" "an aldodiose" [] null null 0 null
"Aldohexoses" "an aldohexose" [] null null 0 null
"Aldonic-Acids" "an aldonate" ["an aldonic acid"] null null -1 "C([O-])(=O)C(O)[R]"
"Aldonolactones" "an aldonolactone" [] null null 0 null
"Aldopentoses" "an aldopentose" [] null null 0 null
"Aldopyranoses" "an aldopyranose" ["a pyranose"] "C6H12O6" 180.157 0 "C(O)C1(C(O)C(O)C(O)C(O)O1)"
"Aldose-Phosphates" "an aldose phosphate" [] null null 0 null
"Aldoses" "an aldose" [] null null 0 "C(=O)C(O)[R]"
"Aldotetraoses" "an aldotetraose" [] null null 0 null
"Aldotrioses" "an aldotriose" [] null null 0 null
"Aldoxime" "an aldoxime" [] null null 0 "C(\[R1])=N\O"
"ALGINATE" "alginate" ["(alginate)n", "alginic acid", "algin"] null null -5 "C(=O)([O-])[C@H]1([C@@H](O[R1])[C@H](O)[C@H](O)[C@@H](O1)O[C@H]5([C@H](O)[C@H](O)[C@H](O[C@H]2([C@H](O)[C@H](O)[C@@H](O[C@@H](C(=O)[O-])2)O[C@@H]4([C@@H](C([O-])=O)O[C@@H](O[C@H]3([C@H](O)[C@H](O)[C@@H](O[C@@H](C(=O)[O-])3)O[R2]))[C@@H](O)[C@@H](O)4)))O[C@H](C([O-])=O)5))"
"Aliphatic-aldehydes-or-ketones" "an aliphatic aldehyde or ketone" [] null null 0 null
"Aliphatic-Aldoximes" "an aliphatic aldoxime" [] null null 0 "C(/[R])=N\O"
"Aliphatic-Alpha-Omega-Diamines" "an aliphatic α,ω-diamine" ["aliphatic α,ω-diamine", "an α,ω-diamine", "α,ω-diamine"] null null 0 null
"Aliphatic-Amides" "an aliphatic amide" [] null null 0 "C(=O)([R])N[R]"
"Aliphatic-Amines" "an aliphatic amine" ["RCH2NH2", "RCH(2)NH(2)"] null null 1 "C([NH3+])[R]"
"Aliphatic-Diamines" "an aliphatic diamine" ["aliphatic diamine"] null null 0 null
"Aliphatic-L-Amino-Acids" "an aliphatic L-amino acid" [] null null 0 "[C@@H]([NH3+])([R])C(=O)[O-]"
"Aliphatic-N-Acetyl-Diamines" null ["an aliphatic N-acetyl-diamine", "aliphatic N-acetyl-diamine", "an N-acetyl-diamine", "N-acetyl-diamine"] null null 0 null
"Aliphatic-Nitriles" "an aliphatic nitrile" [] null null 0 "C(#N)[R]"
"Aliphatic-Omega-Amino-Aldehydes" null ["an aliphatic ω-aminoaldehyde", "aliphatic ω-aminoaldehyde", "an ω-aminoaldehyde", "ω-aminoaldehyde"] null null 0 null
"Aliphatic-R-hydroxynitriles" "an aliphatic (R)-hydroxynitrile" [] null null 0 "C(#N)[C@H](O)[R]"
"Aliphatic-S-hydroxynitriles" "an aliphatic (S)-hydroxynitrile" [] null null 0 "C(#N)[C@@H](O)[R]"
"Aliphatic-Sulfonates" "an aliphatic sulfonate" [] null null -1 "C([R])S([O-])(=O)=O"
"Alk-2-enals" "an alk-2-enal" ["a 2-alkenal"] null null 0 "C(/[R])=C\C=O"
"Alkali-Metal-Cations" "an alkali metal cation" [] null null 0 null
"Alkaline-Earth-Cations" "an alkaline earth metal cation" [] null null 0 null
"ALKALOID" "an alkaloid" [] null null 0 null
"Alkanes" "an alkane" ["a paraffin"] null null 0 "C[R]"
"Alkanesulfonates" "an alkylsulfonate" ["alkanesulfonate", "an alkanesulfonate"] null null -1 "C([R])S(=O)(=O)[O-]"
"Alkenes" "an alkene" [] null null 0 "C([R4])([R3])=C([R2])[R1]"
"Alkenyl-Thiohydroximate-O-Sulfates" "an N-(sulfonatooxy)alkenimidothioic acid with a terminal double bond" ["an alkenyl-thiohydroximate-O-sulfate", "a thiohydroximate-O-sulfate with a terminal alkene"] null null -1 "C=C[R]C(\S)=N\OS(=O)([O-])=O"
"Alkyl-acetyl-glycero-phosphocholines" "a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine" ["PAF", "platelet-activating factor", "a 1-alkyl-2-acetyl-sn-glycero-3-phosphocholine"] null null 0 "CC(=O)O[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)COC[R]"
"Alkyl-enyl-acyl-gly-P-EtOH-amines" "a plasmenylethanolamine" ["a 1-Z-alkenyl-2-acylglycerophosphoethanolamine", "an 1-O-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine", "alkenylphosphatidylethanolamine (incorrect)"] null null 0 "C(\[R1])=C\OC[C@@H](OC([R2])=O)COP([O-])(=O)OCC[NH3+]"
"Alkyl-Hydro-Peroxides" "an organic hydroperoxide" ["ROOH", "an alkylhydroperoxide"] null null 0 "OO[R]"
"Alkyl-Phosphates" "an alkyl phosphate" [] null null -2 "O([R])P([O-])([O-])=O"
"Alkyl-Sulfenates" "an S-alkylsulfenate" ["an alkyl sulfenate", "a sulfenic acid", "a sulfenate"] null null 0 "C([R])SO"
"Alkyl-Sulfinates" "an S-alkylsulfinate" ["an alkyl sulfinate", "a sulfinic acid", "a sulfinate"] null null -1 "[O-]S(=O)[R]"
"Alkyl-Thiols" "an alkyl-thiol" [] null null 0 "S[R]"
"Alkylamines" "an alkylamine" [] null null 1 "C([R])[NH3+]"
"Alkylated-Bases" "an alkylated nucleobase" ["an alkylated nucleotide base"] null null 0 null
"Alkylphosphonates" "an alkylphosphonate" ["an alkylphosphate", "alkylphosphonate", "alkanephosphonate"] null null 0 null
"All-Amines" "an amine" [] null null 1 "[N+]([R4])([R3])([R1])[R2]"
"All-Amino-Acids" "an amino acid or its derivative" [] null null 0 null
"All-Biopterines" "a biopterin" ["a 2-amino-4-hydroxy-6-(1,2-dihydroxypropyl)-pteridine"] "C9H11N5O3" 237.218 0 "CC(C(O)c2(cnc1(nc([nH]c(c1n2)=O)N)))O"
"All-Coas" "a coenzyme A-activated compound" ["a CoA derivative", "a CoA-activated compound"] null null 0 null
"All-Folates" "all folates" [] null null 0 null
"All-Glutathiones" "glutathione and derivatives" [] null null 0 null
"All-Nucleosides" "a nucleic acid component" [] null null 0 null
"All-trans-3-hydroxyretinal" "all-trans-3-hydroxyretinal" ["3-hydroxy-all-trans-retinal"] "C20H28O2" 300.44 0 "CC(/C=C/C1(/C(C)(C)CC(O)CC(/C)=1))=C\C=C\C(/C)=C\C=O"
"All-trans-3-hydroxyretinol" "all-trans-3-hydroxyretinol" ["3-hydroxy-all-trans-retinol"] "C20H30O2" 302.456 0 "CC(/C=C/C1(/C(C)(C)CC(O)CC(/C)=1))=C\C=C\C(/C)=C\CO"
"ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE" "all-trans-heptaprenyl diphosphate" [] "C35H57O7P2" 651.779 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"ALL-TRANS-HEXAPRENYL-DIPHOSPHATE" "all-trans-hexaprenyl diphosphate" ["hexaprenyl-diphosphate"] "C30H49O7P2" 583.66 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"ALL-TRANS-PENTAPRENYL-DIPHOSPHATE" "all-trans-pentaprenyl diphosphate" ["pentaprenyl-diphosphate", "geranylfarnesyl diphosphate", "geranylfarnesyl-PP", "geranylfarnesyl-diphosphate", "2,6,10,14-trans-pentaprenyl diphosphate", "(2E,6E,10E,14E)-geranylfarnesyl diphosphate", "all-trans-geranylfarnesyl diphosphate", "all-trans-farnesylgeranyl diphosphate"] "C25H41O7P2" 515.542 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"All-trans-Retinyl-Esters" "an all-trans-retinyl ester" [] null null 0 "CC(/C=C/C1(/C(C)(C)CCCC(/C)=1))=C\C=C\C(/C)=C\COC(=O)[R]"
"ALLANTOATE" "allantoate" ["allantoic acid"] "C4H7N4O4" 175.124 -1 "C(C(=O)[O-])(NC(=O)N)NC(=O)N"
"ALLANTOIN" "allantoin" [] "C4H6N4O3" 158.116 0 "C1(NC(=O)N)(NC(=O)NC(=O)1)"
"ALLO-THR" "DL-allothreonine" ["allothreonine", "allo-thr"] "C4H9NO3" 119.12 0 "CC(O)C([NH3+])C([O-])=O"
"ALLOLACTOSE" "allolactose" ["β-D-galactopyranosyl-(1→6)-D-glucopyranose"] "C12H22O11" 342.299 0 "C([C@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@H]2(OC([C@@H]([C@H]([C@@H]2O)O)O)O)))O"
"Allose" "allose" [] null null 0 null
"Alpha-1-2-Branched-Arabinans" "an α(1,5)-L-arabinan with α(1,2) branching" [] null null 0 "C(O[R2])[C@H]7([C@H](O)[C@@H](O)[C@H](OC[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@H]5([C@H](O)[C@@H](O)[C@H](OC[C@H]4([C@H](O)[C@@H](O[C@@H]1(O[C@@H](CO)[C@H](O)[C@@H](O)1))[C@H](OC[C@H]3([C@H](O)[C@@H](O)[C@H](OC[C@H]2([C@H](O)[C@@H](O)[C@H](O[R2])O2))O3))O4))O5))O6))O7)"
"Alpha-1-3-Branched-Arabinans" "an α(1,5)-L-arabinan with α(1,3) branching" [] null null 0 "C(O[R2])[C@H]7([C@H](O)[C@@H](O)[C@H](OC[C@H]6([C@H](O[C@@H]1(O[C@@H](CO)[C@H](O)[C@@H](O)1))[C@@H](O)[C@H](OC[C@H]5([C@H](O)[C@@H](O)[C@H](OC[C@H]4([C@H](O)[C@@H](O)[C@H](OC[C@H]3([C@H](O)[C@@H](O)[C@H](OC[C@H]2([C@H](O)[C@@H](O)[C@H](O[R2])O2))O3))O4))O5))O6))O7)"
"Alpha-3-branched-alpha-16-glucans" "a (1→6)-α-glucan containing a (1→3)-α-D-glucan branch" [] null null 0 "C(O[R1])[C@H]1(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)1)OC[C@H]2(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)2)OC[C@H]6(O[C@H](OC[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[R2])O3))[C@H](O)[C@@H](O[C@H]5(O[C@H](CO)[C@@H](O[C@H]4(O[C@H](CO)[C@@H](O[R3])[C@H](O)[C@H]4O))[C@H](O)[C@H]5O))[C@H](O)6)))"
"Alpha-3-glucosyl-alpha-16-glucans" "a (1→6)-α-glucan containing a (1→3)-α-D-glucose branch" [] null null 0 "C(O[R1])[C@H]1(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)1)OC[C@H]2(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)2)OC[C@H]5(O[C@H](OC[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[R2])O3))[C@H](O)[C@@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O))[C@H](O)5)))"
"Alpha-6-alpha-14-glucans" "a (1,6)-α-D-glucosyl-(1,4)-α-glucan" [] null null 0 "C(O)[C@H]5(O[C@H](OC[C@H]4(O[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[R2])O[C@H](CO)1))[C@H](O)[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@H]2(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))4))[C@H](O)[C@@H](O)[C@H](O)5)"
"Alpha-6-branched-alpha-14-glucans" "a (1,4)-α-glucan containing a (1→6)-α-D-glucan branch" [] null null 0 "C(O)[C@H]6(O[C@H](O[C@H]5([C@H](O)[C@@H](O)[C@@H](OC[C@H]4(O[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[R2])O[C@H](CO)1))[C@H](O)[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@H]2(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))4))O[C@H](CO)5))[C@H](O)[C@@H](O)[C@H](O[R3])6)"
"Alpha-Acetylgalactosaminides" "an N-acetyl-α-D-galactosaminide" [] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@@H](O)[C@@H](CO)O[C@H](O[R])1)"
"ALPHA-ACIDS" "an α bitter acid" [] null null -1 "CC(C)=CCC1(/C(O)=C(C([C@@](C(/[O-])=1)(O)CC=C(C)C)=O)C([R])=O)"
"Alpha-Amino-Acids" "an α amino acid" [] null null 0 "C(C(=O)[O-])([NH3+])[R]"
"Alpha-Amyloses" "α-amylose" ["an α-amylose"] null null 0 null
"Alpha-beta-dihydroxyphytoceramides" "an α,β dihydroxyphytoceramide" [] null null 0 "CCCCCCCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)[R1])O"
"alpha-Carrageenan" "α-carrageenose" ["α-carrageenan"] null null -2 "C(O)[C@H]6(O[C@@H](O[C@@H]5([C@@H]4(OC[C@H](O[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H]1(OC[C@H](O[C@H](O[R2])[C@H](OS([O-])(=O)=O)1)2)))O[C@H](CO)[C@H](O)3))[C@H](OS([O-])(=O)=O)4)5)))[C@H](O)[C@@H](O[R1])[C@@H](O)6)"
"Alpha-D-aldose-1-phosphates" "an α-D-aldose 1-phosphate" ["a β-L-aldose 1-phosphate"] null null -2 "O(P([O-])(=O)[O-])[R]"
"ALPHA-D-GALACTOSE" "α-D-galactopyranose" ["6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol", "α-D-galactose", "α-D-Gal"] "C6H12O6" 180.157 0 "C(O)[C@H]1(O[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1)"
"Alpha-D-Galactosides" "an α-D-galactoside" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O1)O[R])"
"ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL" "an α-D-galactosyl-(1,3)-β-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl-R" ["an α-D-galactosyl-(1,3)-β-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl-[glycoprotein]"] null null 0 "CC(=O)N[C@H]3([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)2))[C@H](O)3)"
"Alpha-D-Glucans" "an α-D-glucan" [] null null 0 null
"ALPHA-D-GLUCOSYL-ETCETERA-ACYLGLYCEROL" "an α-D-glucosyl-1,6-α-D-glucosyl-1,6-α-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" [] null null 0 "C(O[R1])[C@H](CO[C@H]3(O[C@H](CO[C@H]2(O[C@H](CO[C@H]1(O[C@H](CO)[C@@H](O)[C@@H]([C@@H](O)1)O))[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O)[C@@H](O)3))OC(=O)[R2]"
"Alpha-D-Glucuronides" "an α-D-glucuronide" ["an α-D-glucosiduronate", "an α-D-glucuronoside"] null null -1 "[C@H]1(O)([C@@H](O)[C@@H](O[R])O[C@H](C(=O)[O-])[C@@H](O)1)"
"alpha-D-Man-13-beta-D-Man-R" "an α-D-Man-(1→3)-β-D-Man-R" [] null null 0 "C([C@H]1(O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)O[C@H]2([C@H](O)[C@H](O[C@@H](O[R])[C@@H](O)2)CO)))O"
"Alpha-D-Mannosides" "an α-D-mannoside" [] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)[C@@H](O[R])O1)"
"ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE" "2-O-(α-D-mannosyl)-3-phospho-D-glycerate" ["mannosyl-3-phospho-D-glycerate"] "C9H14O12P" 345.176 -3 "C(OP([O-])(=O)[O-])[C@@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))C(=O)[O-]"
"ALPHA-D-MANNOSYLCHITOBIO" "β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["a β-1,4-D-mannosylchitobiosyldiphosphodolichol", "a {β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "an α-D-mannosylchitobiosyldiphosphodolichol", "α-D-mannosylchitobiosyldiphosphodolichol", "β-D-mannosyl-(1→4)-N,N'-diacetylchitobiosyldiphosphodolichol", "β-1,4-D-mannosylchitobiosyldiphosphodolichol", "a mannosyl-(N-acetylglucosaminyl)₂-diphosphodolichol", "β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]3(O[C@H](CO)[C@@H](O[C@H]2([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO)O))[C@@H](CO)O2)O))[C@H](O)[C@@H](NC(=O)C)3))(=O)[O-])(=O)[O-])C"
"Alpha-factor" "an α factor" ["Saccharomyces cerevisiae mating pheromon α factor"] null null 0 null
"ALPHA-GLC-6-P" "α-D-glucose 6-phosphate" ["α-glucose 6-phosphate", "α-D-glucose-6-P"] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"ALPHA-GLUCOSE" "α-D-glucopyranose" ["α-glucose", "α-D-glucose"] "C6H12O6" 180.157 0 "C(O)[C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)"
"ALPHA-GLUCOSE-16-BISPHOSPHATE" "α-D-glucose 1,6-bisphosphate" ["α-D-glucose 1,6-P₂", "α-D-glucopyranose 1,6-bisphosphate"] "C6H10O12P2" 336.085 -4 "C([C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])O1))OP([O-])(=O)[O-]"
"Alpha-Glycosylated-Hydroxymethyl-DNAs" "an α-glucosyl-hydroxymethylcytosine in DNA" ["a DNA containing α-glucosyl-hydroxymethylcytosine"] null null -2 "C(O)[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)[C@@H](OCc1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))=O)N))O3)"
"Alpha-Hexose-1-Phosphates" "an α-hexose 1-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)C1(O[C@H](OP(=O)([O-])[O-])C(O)C(O)C(O)1)"
"Alpha-hydroxydihydroceramides" "a (2'R)-2'-hydroxydihydroceramide" ["a plant ceramide (II)", "an α hydroxydihydroceramide"] null null 0 "CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)[C@@H](O)[R])CO)O"
"Alpha-hydroxynitriles" "an α-hydroxynitrile" [] null null 0 "C(#N)[R]"
"Alpha-hydroxyphytoceramides" "a (2'R)-2'-hydroxy-phytoceramide" ["an α hydroxyphytoceramide"] null null 0 "C([R2])CCCCCCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC([C@H]([R1])O)=O)O"
"Alpha-L-Arabinosides" "an α-L-arabinoside" [] null null 0 null
"Alpha-L-Rhamnosides" "an α L-rhamnoside" ["6-deoxy-α-L-mannopyranoside"] null null 0 "C[C@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@H](O[R])O1)"
"Alpha-lactose" "α-lactose" ["β-D-galactopyranosyl-(1→4)-α-D-glucopyranose", "α-D-lactose", "β-D-Gal-(1→4)-α-D-Glc"] "C12H22O11" 342.299 0 "C([C@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@@H]2([C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)))O"
"Alpha-linolenoyl-groups" "a [glycerolipid]-α-linolenate" ["a [glycerolipid]-(9,12,15)-linolenic acid", "a [glycerolipid]-(9,12,15)-linolenate", "a [glycerolipid]-(9Z,12Z,15Z)-octadeca-9,12,15-trienoate", "a [glycerolipid]-9Z,12Z,15Z-octadecatrienoic acid"] null null 0 "CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)[a glycerolipid]"
"ALPHA-METHYLMETHIONINE" "α-methylmethionine" ["2-methylmethionine"] "C6H13NO2S" 163.234 0 "C[C@](C(=O)[O-])([NH3+])CCSC"
"ALPHA-N-ACETYLNEURAMINYL-23-BETA-ETCETER" "an N-acetyl-α-neuraminyl-(2→3)-β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-R" ["an N-acetyl-α-neuraminyl-2,3-β-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein"] null null -1 "CC(=O)N[C@@H]3([C@H](C[C@@](C(=O)[O-])(O[C@@H]1([C@@H](O)[C@@H](O[C@H](CO)[C@H](O)1)O[C@@H]2([C@@H](CO)O[C@H]([C@H](NC(C)=O)[C@@H](O)2)O[R])))O[C@H]3[C@H](O)[C@H](O)CO)O)"
"ALPHA-N-ACETYLNEURAMINYL-23-ETCETERA" "an N-acetyl-α-neuraminyl-(2→3)-β-D-galactosyl-R" ["an N-acetylneuraminyl-α-2,3-galactosyl-β-oligosaccharide", "an N-acetyl-α-neuraminyl-2,3-β-D-galactosyl-R"] null null -1 "CC(=O)N[C@@H]2([C@H](C[C@@](C(=O)[O-])(O[C@@H]1([C@@H](O)[C@H](O[R])O[C@H](CO)[C@H](O)1))O[C@H]2[C@H](O)[C@H](O)CO)O)"
"ALPHA-N-ACETYLNEURAMINYL-ETCETERA" "an N-acetyl-α-neuraminyl-(2->3)-β-D-galactosyl-(1->3)-N-acetyl-α-D-galactosaminyl-R" [] null null -1 "CC(=O)N[C@@H]3([C@H](C[C@](O[C@H]2([C@@H](O)[C@@H](CO)O[C@@H](O[C@H]1([C@@H](O)[C@@H](CO)O[C@H](O[R])[C@H](NC(=O)C)1))[C@H](O)2))(C(=O)[O-])O[C@H]3[C@H](O)[C@H](O)CO)O)"
"alpha-N-Peptidyl-LGlutamate" "a [protein] C-terminal L-glutamate" ["a [protein] with C-terminal α-L-glutamate"] null null -2 "C(=O)([O-])CC[C@@H](C(=O)[O-])N[a protein]"
"Alpha-NAD-P" "α-NAD(P)⁺" ["α-NAD(P)", "α-NAD(P)+"] null null -1 "c1([n+](cccc1C(N)=O)[C@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O[R])[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"Alpha-NAD-P-H" "α-NAD(P)H" [] null null -2 "C1(/N(\C=C/CC(/C(N)=O)=1)[C@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O[R])[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"ALPHA-NAPHTHYL-ACETATE" "α-naphthyl acetate" [] "C12H10O2" 186.21 0 "CC(Oc1(cccc2(ccccc12)))=O"
"Alpha-omega-dicarboxylates" "an α,ω-dicarboxylate" ["an α ω dicarboxylic acid"] null null -2 "C(=O)([O-])[R]C([O-])=O"
"Alpha-pinene" "an α-pinene" [] "C10H16" 136.236 0 "CC1(\C2(CC(C\C=1)C2(C)C))"
"ALPHA-RIBAZOLE" "α-ribazole" ["N1-(α-D-ribosyl)-5,6-dimethylbenzimidazole"] "C14H18N2O4" 278.307 0 "Cc2(c(C)cc1(n(cnc1c2)[C@@H]3([C@H](O)[C@H](O)[C@@H](CO)O3)))"
"ALPHA-RIBAZOLE-5-P" "α-ribazole 5'-phosphate" ["N1-(5'-phospho-α-D-ribosyl)-5,6-dimethylbenzimidazole", "DMB-ribose-5'-P", "α-ribazole-5'-P", "DMB-α-ribotide", "5,6-dimethylbenzimidazolyl-α-ribotide"] "C14H17N2O7P" 356.271 -2 "Cc2(c(C)cc1(n(cnc1c2)[C@@H]3([C@H](O)[C@H](O)[C@@H](COP([O-])(=O)[O-])O3)))"
"Alpha-Tubulin-L-Lysine" "an [α-tubuline]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[α-tubulin])N[α-tubulin]"
"ALPHA_ACETYLGLUCOSAMINIDES" "an N-acetyl-α-D-glucosaminide" ["a α-acetylglucosaminide"] null null 0 "CC(=O)N[C@H]1([C@@H](O[R])O[C@H](CO)[C@@H](O)[C@H](O)1)"
"Alternans" "an alternan" [] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O[R1])[C@@H](O)[C@@H](OC[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]2([C@@H](O)[C@@H](OC[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[R2])O1))O[C@H](CO)[C@@H](O)2))O3))O4)"
"Altrose" "altrose" [] null null 0 null
"Amides" "an amide" [] null null 0 "C(=O)([R1])N([R2])[R3]"
"Amidine" "an amidine" [] null null 0 "N([R2])=[R5](N([R4])[R3])[R1]"
"Aminated-Amine-Donors" "an aminated amino group donor" ["an aminated amino group acceptor"] null null 1 "[NH3+][a deaminated amino group donor]"
"Amine-Donors" "an amino group acceptor" ["an amino group donor"] null null 0 null
"AMINO-ACETONE" "aminoacetone" [] "C3H8NO" 74.102 1 "CC(C[NH3+])=O"
"Amino-acid-adenylates" "an adenylated amino acid" ["an amino acid adenylate"] null null 0 "C([R])([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"Amino-Acid-Derivatives" "an amino acid derivative" [] null null 0 null
"Amino-Acid-Opines" "an amino acid opine" [] null null 0 null
"Amino-Acids" "an amino acid" [] null null 0 "C(C([O-])=O)([R])[NH3+]"
"Amino-Acids-20" "a proteinogenic amino acid" ["a protein-building amino acid", "a standard α amino acid"] null null 0 "[C@@H]([NH3+])([R])C([O-])=O"
"Amino-alcohols" "an amino alcohol" [] null null 0 null
"AMINO-GROUP" "an amino group" [] null null 1 "[R][NH3+]"
"AMINO-HYDROXYMETHYL-METHYL-PYR-P" "4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine" ["4-amino-5-phosphomethyl-2-methylpyrimidine", "4-amino-5-hydroxymethyl-2-methylpyrimidine-phosphate"] "C6H8N3O4P" 217.121 -2 "Cc1(ncc(COP(=O)([O-])[O-])c(n1)N)"
"AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP" "4-amino-2-methyl-5-(diphosphooxymethyl)pyrimidine" ["4-amino-5-hydroxymethyl-2-methylpyrimidine-PP"] "C6H8N3O7P2" 296.093 -3 "Cc1(nc(N)c(cn1)COP([O-])(=O)OP([O-])(=O)[O-])"
"AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE" "6-(hydroxymethyl)-7,8-dihydropterin" ["2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one", "2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one"] "C7H9N5O2" 195.18 0 "C(O)C2(\CNc1(c(c(=O)[nH]c(N)n1)/N=2))"
"AMINO-OXOBUT" "L-2-amino-3-oxobutanoate" ["3-oxothreonine", "3-keto-L-threonine", "L-2-amino-acetoacetate", "L-2-amino-3-ketobutyrate", "L-2-amino-3-oxobutyrate", "α-amino-β-ketobutyrate"] "C4H7NO3" 117.104 0 "CC(=O)[C@H]([NH3+])C([O-])=O"
"AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE" "5-amino-6-(D-ribitylamino)uracil" ["6-(1-D-ribitylamino)-5-amino-2,4-dihydroxypyrimidine", "5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione", "6-(1-D-ribitylamino)-5-aminouracil", "5-amino-6-(1-D-ribitylamino)pyrimidine-2,4(1H,3H)-dione"] "C9H16N4O6" 276.249 0 "C(Nc1([nH]c([nH]c(=O)c(N)1)=O))[C@H](O)[C@H](O)[C@H](O)CO"
"Amino-Sugars" "an amino sugar" [] null null 0 null
"AMINOACYL-PHOSPHATIDYLGLYCEROL" "a 3-aminoacyl-phosphatidylglycerol" [] null null 0 "[C@@H]([R3])(C(=O)OC[C@@H](COP(OC[C@@H](COC([R1])=O)OC([R2])=O)([O-])=O)O)[NH3+]"
"Aminoalkylphosphinates" "an aminoalkylphosphinate" [] null null 0 null
"Aminoalkylphosphonates" "an (aminoalkyl)phosphonate" [] null null 0 null
"Aminoglycoside-Antibiotics" "an aminoglycoside antibiotic" [] null null 0 null
"Aminoglycosides" "an aminoglycoside" ["a aminoglycoside"] null null 0 null
"AMINOMALONATE" "aminomalonate" ["aminomalonic acid"] "C3H4NO4" 118.069 -1 "C([NH3+])(C(=O)[O-])C(=O)[O-]"
"AMINOMETHYLDIHYDROLIPOYL-GCVH" "a [glycine-cleavage complex H protein] N⁶-aminomethyldihydrolipoyl-L-lysine" [] null null 1 "C(NC(=O)CCCCC(CCSC[NH3+])S)CCC[C@@H](C(=O)[a glycine-cleavage complex H protein])N[a glycine-cleavage complex H protein]"
"Aminophenols" "an aminophenol" [] null null 0 null
"Aminopyrimidines" "an aminopyrimidine" [] null null 0 null
"AMMONIA" "ammonia" ["NH₃"] "H3N" 17.03 0 "N"
"AMMONIUM" "ammonium" ["NH₄⁺"] "H4N" 18.038 1 "[NH4+]"
"AMP" "AMP" ["5'-AMP", "adenosine-monophosphate", "adenylic acid", "adenosine 5'-phosphate", "adenosine 5'-monophosphate", "adenylate", "5'-adenylic acid", "5'-adenosine monophosphate", "adenine ribotide"] "C10H12N5O7P" 345.208 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"AMP-GROUP" "AMP group" ["adenosine 5'-phosphate group"] "C10H13N5O7P" 346.216 -1 "C(OP(=O)([O-])O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"AMP-LYSINE" "AMP-N-ε-(N-α-acetyl lysine methyl ester) 5-phosphoramidate" [] "C19H29N7O9P" 530.453 -1 "CC(=O)N[C@@H](CCCCNP(=O)(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))[O-])C(OC)=O"
"AN-ACCEPTOR-PG-WITH-MESODAP-TETRAPEPTIDE" "an acceptor peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide" [] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"an-antimicrobial-agent" "an antimicrobial agent" [] null null 0 null
"an-iNisup1sup-methylguanine-in-DNA" "an N¹-methylguanine in DNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))"
"an-iNisup3sup-ethylcytosine-in-DNA" "an N³-ethylcytosine in DNA" [] null null -1 "CC[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))N)"
"an-iNisup3sup-methylthymine-in-DNA" "an N³-methylthymine in DNA" [] null null -2 "Cc1(c(=O)n(C)c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))"
"an-N-acetyl-beta-D-glucosaminide" "an N-acetyl-β-D-glucosaminide" [] null null 0 null
"an-Nsup1sup-methyladenine-in-DNA" "an N¹-methyladenine in DNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))=N)"
"an-Nsup3sup-methylcytosine-in-DNA" "an N³-methylcytosine in DNA" [] null null -1 "C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))N)"
"Anacardic-Acid" "anacardate" ["anacardic acid"] null null -1 "C([O-])(=O)c1(c(O)cccc([R])1)"
"Analogs-of-Meso-Diaminopimaleates" "an analog of meso-diaminopimaleate" [] null null 0 null
"Androgens" "an androgen" [] null null 0 null
"ANDROSTAN-3-ALPHA17-BETA-DIOL" "androstan-3α,17β-diol" ["10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17- hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol"] "C19H32O2" 292.461 0 "C[C@@]24(CC[C@@H](O)CC(CC[C@H]1([C@@H]3(CC[C@H](O)[C@@](C)(CC[C@@H]12)3)))4)"
"aNeuAc-23-bGal-13-bGlcNAC-R" "an N-acetyl-α-neuraminyl-(2→3)-β-D-galactosyl-(1→3)-N-acetyl-β-D-glucosaminyl-R" ["α-N-acetylneuraminyl-(2->3)-β-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-R", "an α-N-acetylneuraminyl-2,3-β-D-galactosyl-1,3-N-acetyl-D-glucosaminyl-[glycoprotein]"] null null -1 "CC(=O)N[C@@H]3([C@H](C[C@@](C(=O)[O-])(O[C@@H]2([C@@H](O)[C@H](O[C@@H]1([C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@@H](O)1)O[R]))O[C@H](CO)[C@H](O)2))O[C@H]3[C@H](O)[C@H](O)CO)O)"
"Angiotensins" "an angiotensin" [] null null 0 null
"Angucyclins" "an angucyclin" ["an angucycline"] null null 0 null
"Anhydro-Peptidoglycan-Monomer" "a peptidoglycan monomer with an anhydro MurNAc residue" ["a GlcNAc-(1->4)-1,6-anhydro-MurNAc-peptide monomer", "a N-acetylglucosamine--1,6-anhydro-N-acetylmuramoyl-(peptide) momer"] null null 0 "C[C@@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C(=O)N[a peptide]"
"Anhydro-Sugars" "an anhydro sugar" [] null null 0 null
"ANILIDE" "an anilide" [] null null 0 "c1(ccc(NC(=O)[R])cc1)"
"Anions" "an anion" [] null null 0 null
"Ansamycins" "an ansamycin" [] null null 0 null
"Ansatrienins" "an ansatrienin" ["a mycotrienin"] null null 0 null
"Anteiso-fatty-acids" "an antiso-fatty acid" [] null null -1 "CCC(C)[R]C(=O)[O-]"
"Anthocyanidin-3-O-beta-D-glucosides" "an anthocyanidin-3-O-β-D-glucoside" ["an anthocyanin 3'-O-β-D glucoside", "an anthocyanidin-3-O-D-glucoside"] null null 1 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc2(c(c1(c([R5])c([R4])c([R3])c([R2])c([R1])1))[o+]c3(c(c2)c([R6])c([R7])c([R8])c([R9])3)))O4)"
"Anthocyanidin-5-O-beta-D-glucosides" "an anthocyanidin-5-O-β-D-glucoside" ["an anthocyanidin-5-O-D-glucoside"] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc3(c2(cc([R3])c(c1(cc([R2])c(O)c([R1])c1))[o+]c2cc([O-])c3)))O4)"
"Anthocyanidin-malonyl-beta-D-glucosides" "an anthocyanidin-3-O-(6-O-malonyl-β-D-glucoside)" [] null null 0 "C(OC(CC(=O)[O-])=O)[C@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc2(c(c1(c([R5])c([R4])c([R3])c([R2])c([R1])1))[o+]c3(c(c2)c([R6])c([R7])c([R8])c([R9])3)))O4)"
"Anthocyanidins" "an anthocyanidin" [] null null 1 "c3(c(c([R5])c(c1(c(cc2(c([o+]1)cc(c([R8])c2[R7])[R9]))[R6]))c([R1])c3[R2])[R4])[R3]"
"Anthocyanins" "an anthocyanin" ["an anthocyanidin glycoside"] null null 0 null
"Anthracenes" "an anthracene" [] null null 0 null
"Anthracyclines" "an anthracycline" [] null null 0 null
"ANTHRANILATE" "anthranilate" ["anthranilic acid", "2-aminobenzoic acid", "vitamin L1", "o-aminobenzoic acid", "2-aminobenzoate", "o-aminobenzoate"] "C7H6NO2" 136.13 -1 "C(c1(c(cccc1)N))(=O)[O-]"
"anthraniloyl-PqsD" "a [PqsD protein]-S-anthraniloyl-L-cysteine" [] null null 0 "C(=O)([a [PqsD protein]])[C@@H](N[a [PqsD protein]])CSC(c1(c(cccc1)N))=O"
"Anthraquinones" "an anthraquinone" [] "C14H8O2" 208.216 0 "c1(ccc2(c(=O)c3(ccccc(c(=O)c(c1)2)3)))"
"Antigen-ALey" "an A (Lewis y) histo-blood group epitope" ["a blood group ALe^y antigen"] null null 0 "C[C@H]5([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]1([C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)[C@H]1O[C@H]4(O[C@H](CO)[C@H](O)[C@H](O[C@H]2(O[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)2)CO))[C@@H](O[C@@H]3(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)3))4)))O5)"
"Antigen-BLey" "a B (Lewis y) histo-blood group epitope" ["a BLe^y histo-blood group antigen"] null null 0 "C[C@H]5([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]1([C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)[C@H]1O[C@H]4(O[C@H](CO)[C@H](O)[C@H](O[C@H]2(O[C@@H]([C@H](O)[C@H](O)[C@@H](O)2)CO))[C@@H](O[C@@H]3(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)3))4)))O5)"
"Antigen-Leb" "a Lewis b epitope" ["an Le^b antigen", "a Lewis b antigen", "a histo-blood group Lewis b antigen"] null null 0 "C[C@H]4([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]3([C@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)1))2))[C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)3))O4)"
"Antigen-Ley" "a Lewis y epitope" ["a histo-blood group Le^y antigen", "AH6 antigen"] null null 0 "C[C@H]4([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]1([C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)[C@H]1O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)2))3)))O4)"
"ANTIMONITE" "antimonite" [] "O3Sb" 169.758 -3 "[O-][Sb]([O-])[O-]"
"Apiogalacturonans" "an apiogalacturonan" [] null null -3 "C(O)[C@]4(O)([C@@H](O)[C@H](O[C@H]3([C@@H](O[C@H]2(O[C@@H]([C@H](O[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)[R1])C([O-])=O))[C@@H]([C@H]2O)O)C(=O)[O-]))[C@H](O[C@@H]([C@@H]3O)[R2])C(=O)[O-]))CC4)"
"Apo-Base-off-His-on-Enzymes" "an apo-[\"base-off/His-on\" B12-enzyme]" [] null null 0 "C([C@H](Cc1(nc[nH]c1))N[a protein])([a protein])=O"
"Apo-GcvH" "Apo-GcvH" [] null null 0 null
"Apocarotenoids" "an apocarotenoid" [] null null 0 null
"APS" "adenosine 5'-phosphosulfate" ["adenylyl-sulfate", "adenosine phosphosulfate", "adenosine 5'-sulphatophosphate", "APS"] "C10H12N5O10PS" 425.266 -2 "C(OP([O-])(OS(=O)([O-])=O)=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"Arabinans" "an arabinan" [] null null 0 "C(O[R1])C1([C@H](O)[C@@H](O)[C@@H](O1)OCC3([C@H](O[C@@H]2(OC(CO)[C@H](O)[C@@H](O)2))[C@@H](O)[C@@H](O3)OCC4([C@H](O)[C@@H](O)[C@@H](O4)OCC6([C@H](O)[C@@H](O[C@@H]5(OC(CO)[C@H](O)[C@@H](O)5))[C@@H](O6)OCC7([C@H](O)[C@@H](O)[C@H](O[R2])O7)))))"
"Arabinofuranoses" "an arabinofuranose" [] "C5H10O5" 150.131 0 "C(O)C1([C@H](O)[C@@H](O)C(O)O1)"
"Arabinogalactan" "an arabinogalactan" [] null null 0 null
"Arabinoglucuronoxylans" "an arabinoglucuronoxylan" ["AGX"] null null -2 "C(O)[C@@H]7(O[C@@H](O[C@@H]6([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](C([O-])=O)O1))[C@H](O[R2])OC2))OC[C@@H](O[C@@H]5(OC[C@@H](O[C@@H]4(OC[C@@H](O[R1])[C@H](O)[C@@H](O[C@@H]3([C@H](O)[C@@H](O)[C@H](O)[C@@H](C([O-])=O)O3))4))[C@H](O)[C@@H](O)5))6))[C@H](O)[C@@H](O)7)"
"Arabinopyranoses" "an arabinopyranose" [] "C5H10O5" 150.131 0 "C1(C(O)C(O)C(O)C(O)O1)"
"ARABINOSE" "α-L-arabinopyranose" ["α-L-arabinose"] "C5H10O5" 150.131 0 "C1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)O)"
"ARABINOSE-5P" "aldehydo-D-arabinose 5-phosphate" ["aldehydo-D-arabinose-5P", "aldehydo-arabinose-5P"] "C5H9O8P" 228.095 -2 "C(=O)[C@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O"
"Arabinose-5P" "D-arabinose 5-phosphate" [] null null 0 null
"Arabinoses" "arabinose" [] null null 0 null
"Arabinosides" "an arabinoside" [] null null 0 null
"Arabinoxylan" "an arabinoxylan" ["AX"] null null 0 "C(O)[C@@H]7(O[C@@H](O[C@@H]6([C@@H](O)[C@H](O[R2])OC[C@@H](O[C@@H]5(OC[C@@H](O[C@@H]4(OC[C@@H](O[C@@H]1(OC[C@@H](O[R1])[C@H](O)[C@@H](O)1))[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](CO)O2))[C@@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](CO)O3))4))[C@H](O)[C@@H](O)5))6))[C@H](O)[C@@H](O)7)"
"Aralkylamines" "an aralkylamine" ["an aniline", "ArCH₂NH₂"] null null 1 "C([R])[NH3+]"
"Aralkylamino-Compounds" "an aralkylamino compound" [] null null 0 null
"Arenesulfonic-Acids" "an arenesulfonate" ["an arenesulfonic acid"] null null 0 null
"ARG" "L-arginine" ["2-amino-5-guanidinovaleric acid", "R", "arginine", "L-arg", "arg"] "C6H15N4O2" 175.21 1 "C(NC(N)=[NH2+])CC[C@H]([NH3+])C(=O)[O-]"
"Aromatic-Acid" "an aromatic carboxylate" ["an aromatic acid", "a carboxylated aromatic compound", "an aromatic carboxylic acid"] null null -1 "C([R])(=O)[O-]"
"Aromatic-Acyl-CoAs" "an aromatic acyl-CoA" [] null null 0 null
"Aromatic-Amines" "an aromatic amine" [] null null 0 null
"Aromatic-amino-acid-esters" "an ester of aromatic amino acids" [] null null 0 null
"Aromatic-Amino-Acids" "an aromatic amino acid" [] null null 0 "C([NH3+])([R])C(=O)[O-]"
"Aromatic-D-Amino-Acids" "an aromatic D-amino acid" [] null null 0 "[C@H]([NH3+])([R])C(=O)[O-]"
"Aromatic-Esters" "an aromatic ester" [] null null 0 null
"Aromatic-Ethers" "an aromatic ether" [] null null 0 null
"Aromatic-L-Amino-Acids" "an aromatic L-amino acid" [] null null 0 "[C@@H]([NH3+])([R])C(=O)[O-]"
"Aromatic-Nitriles" "an aromatic nitrile" [] null null 0 "C(C#N)[R]"
"Aromatic-Oxoacids" "an aromatic 2-oxo-acid" [] null null -1 "C(=O)([R])C(=O)[O-]"
"Aromatic-Polymers" "an aromatic polymer" [] null null 0 null
"Aromatic-Primary-Alcohols" "an aromatic primary alcohol" [] null null 0 "C(O)[R]"
"Aromatic-R-hydroxynitriles" "an aromatic (R)-hydroxynitrile" [] null null 0 "C(#N)[C@H](O)[R]"
"Aromatic-S-hydroxynitriles" "an aromatic (S)-hydroxynitrile" [] null null 0 "C(#N)[C@@H](O)[R]"
"Aromatics" "an aromatic compound" [] null null 0 null
"ArsC-S-As-OH" "S-arsorososulfanethiol-[arsenate reductase]" [] null null 0 "C(=O)([an arsenate reductase])[C@H](CS[As]=O)N[an arsenate reductase]"
"ARSENATE" "arsenate" ["inorganic arsenate", "orthoarsenate", "AsO₄^2-", "iAs^V", "arsenic acid"] "HO4As" 139.927 -2 "[As](=O)(O)([O-])[O-]"
"Arsenate-Reductase-Cysteines" "an [arsenate reductase]-L-cysteine" [] null null 0 "C(=O)([an arsenate reductase])[C@@H](N[an arsenate reductase])CS"
"Aryl-Alcohols" "an aryl alcohol" ["an aromatic alcohol"] null null 0 "C([R2])([R1])([R3])O"
"Aryl-Aldehyde" "an aromatic aldehyde" ["an aryl aldehyde"] null null 0 "C(=O)[R]"
"Aryl-Amines" "an arylamine" ["an aniline"] null null 0 "c1([R3])(c([R2])c([R1])c(N)c([R5])c([R4])1)"
"Aryl-beta-D-Glucosides" "an aryl β-D-glucoside" [] null null 0 "C(O)[C@@H]2([C@@H](O)[C@@H](O)[C@@H](O)[C@H](Oc1(c([R1])c([R2])c(c(c([R5])1)[R4])[R3]))O2)"
"Aryl-Carrier-Protein-Group" "[aryl-carrier protein] group" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[an aryl-carrier protein])C(=O)[an aryl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCS"
"Aryl-Dialkyl-Phosphate" "an aryl dialkyl phosphate" [] null null 0 "c1([R3])(c([R2])c([R1])c(OP(O[R7])(=O)O[R6])c([R5])c([R4])1)"
"Aryl-Glucosides" "an aryl glucoside" [] null null 0 null
"Aryl-Phosphates" "an aryl phosphate" [] null null 0 null
"Aryl-sulfates" "an aryl sulfate" ["an aromatic sulfate", "a phenol sulfate"] null null -1 "c1(c(c([R5])c(c([R1])c([R2])1)OS(=O)(=O)[O-])[R4])[R3]"
"Arylalkylamines" "an arylalkylamine" [] null null 0 "N[R]"
"AS+5" "As⁵⁺" ["arsenic ion"] "H8As" 82.985 5 "[AsH8+5]"
"ASCORBATE" "L-ascorbate" ["L-ascorbic acid", "vitamin C", "ascorbic acid"] "C6H7O6" 175.118 -1 "C(O)[C@H](O)[C@@H]1(C(\[O-])=C(C(=O)O1)\O)"
"ASN" "L-asparagine" ["asparagine", "α-aminosuccinamic acid", "(-)-asparagine", "(S)-2,4-diamino-4-oxobutanoic acid", "(S)-asparagine", "2,4-diamino-4-oxobutanoic acid, (S)-", "2-aminosuccinamic acid, L-", "agedoite", "altheine", "asparagine acid", "aspartic acid β-amide", "butanoic acid, 2,4-diamino-4-oxo-, (S)-", "L-2,4-diamino-4-oxobutanoic acid", "L-asparatamine", "L-β-asparagine", "N", "L-asn", "asn"] "C4H8N2O3" 132.119 0 "C(C[C@@H](C(=O)[O-])[NH3+])(N)=O"
"ASOLECTIN" "asolectin" [] null null 0 null
"Aspergilus-galactomannan-core" "a galactofuranosemannan core (Aspergillus)" [] null null 0 "C(O[R1])[C@H]8(O[C@@H](O[C@H]7([C@@H](O)[C@@H]([C@@H](CO)O[C@@H](O[C@H]6([C@@H](O)[C@@H]([C@@H](CO)O[C@@H](O[C@H]5([C@H](O)[C@H](O)[C@H](OC[C@H]4(O[C@@H](O[C@H]3([C@@H](O)[C@@H]([C@@H](CO)O[C@@H](O[C@H]2([C@@H](O)[C@@H]([C@@H](CO)O[C@@H](O[C@H]1([C@H](O)[C@H](O)[C@H](O[R2])O[C@H](CO)1))2)O))3)O))[C@H]([C@@H](O)[C@@H]4O)O))O[C@H](CO)5))6)O))7)O))[C@H]([C@@H](O)[C@@H]8O)O)"
"Asperlicins" "an asperlicin" [] null null 0 null
"ATABRINE" "atabrine" ["quinacrine mustard", "mepacrine", "chinacrin", "atebrin", "acrichine", "quinacrine"] "C23H32N3OCl" 401.978 2 "CC[NH+](CCCC(Nc2(c3(c([nH+]c1(ccc(cc12)OC))cc(cc3)Cl)))C)CC"
"ATP" "ATP" ["adenylpyrophosphate", "adenosine-triphosphate", "adenosine-5'-triphosphate"] "C10H12N5O13P3" 503.152 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"ATROPINE" "atropine" ["hyoscyamine"] "C17H24NO3" 290.381 1 "C[NH+]1([C@@H]2(C[C@@H](C[C@@H]1CC2)OC(=O)C(CO)c3(ccccc3)))"
"Aurachins" "an aurachin" [] null null 0 null
"AURONE" "an aurone" [] null null 0 null
"Auxin-conjugates" "an auxin-conjugate" [] null null 0 null
"Auxins" "an auxin" [] null null 0 null
"Avermectins" "an avermectin" [] null null 0 null
"Azaarenes" "an azaarene" [] null null 0 null
"Azabicycloalkanes" "an azabicycloalkane" [] null null 0 null
"Azasugars" "an azasugar" [] null null 0 null
"Azoles" "an azole" [] null null 0 null
"B-ALANINE" "β-alanine" ["3-azaniumylpropanoate", "3-aminopropanoate", "3-aminopropanoic acid"] "C3H7NO2" 89.094 0 "C(C[NH3+])C([O-])=O"
"B-antigen" "a B antigen" ["a histo-blood group substance B", "an α-D-galactosyl-(1->3)-[α-L-fucosyl-(1->2)]-β-D-galactosyl-R", "a B histo-blood group antigen"] null null 0 "C[C@H]3([C@@H](O)[C@@H]([C@@H]([C@@H](O[C@H]2([C@@H](O[C@H](CO)[C@@H]([C@H](O[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2)O)O[R]))O3)O)O)"
"B-D-Gal-14-B-D-NAcGln-Glglycopeptides" "β-D-galactosyl-(1→3)-[β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→6)]-N-acetyl-α-D-galactosaminyl-R" [] null null 0 "CC(=O)N[C@H]4([C@H](OC[C@@H]2([C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](NC(C)=O)[C@H](O2)O[R]))O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))[C@H](O)4)"
"b-D-mannosyl-R" "a β-D-mannosyl-[protein]" ["a [glycoprotein]-D-mannose", "β-D-mannosyl-R"] null null 0 "C(=O)([C@H](C(O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))[R])N[a protein])[a protein]"
"B-DARA-HEX-2:5_2:KETO" "b-dara-HEX-2:5|2:keto" ["β-D-Fruf"] null null 0 null
"B-DGAL-HEX-1:4" "b-dgal-HEX-1:4" ["β-D-Galf"] null null 0 null
"B-DGAL-HEX-1:5" "b-dgal-HEX-1:5" ["β-D-Galp"] null null 0 null
"B-DGAL-HEX-1:5_6:A" "b-dgal-HEX-1:5|6:a" ["β-D-GalA"] null null 0 null
"B-DGLC-HEX-1:5" "b-dglc-HEX-1:5" ["β-D-Glcp"] null null 0 null
"B-DGLC-HEX-1:5_6:A" "b-dglc-HEX-1:5|6:a" ["β-D-GlcA"] null null 0 null
"B-DGLC-HEX-1:5_6:D" "b-dglc-HEX-1:5|6:d" ["β-Quip"] null null 0 null
"B-DGRO-DGAL-NON-2:6_1:A_2:KETO_3:D" "b-dgro-dgal-NON-2:6|1:a|2:keto|3:d" ["β-Kdn"] null null 0 null
"B-DIDO-HEX-1:5_6:A" "b-dido-HEX-1:5|6:a" ["β-D-IdoA"] null null 0 null
"B-DMAN-HEX-1:5" "b-dman-HEX-1:5" ["β-D-Manp"] null null 0 null
"B-DMAN-HEX-1:5_6:A" "b-dman-HEX-1:5|6:a" ["β-D-ManA"] null null 0 null
"B-DMAN-HEX-1:5_6:D" "b-dman-HEX-1:5|6:d" [] null null 0 null
"B-DMAN-OCT-2:6_1:A_2:KETO_3:D" "b-dman-OCT-2:6|1:a|2:keto|3:d" ["β-Kdo"] null null 0 null
"B-DXYL-PEN-1:5" "b-dxyl-PEN-1:5" ["β-D-Xylp"] null null 0 null
"B-Gal-14-NacGlc-R" "a type 2 histo-blood group antigen precursor disaccharide" ["an N-acetyllactosaminyl-R", "a β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-R", "a β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-R"] null null 0 "CC(=O)N[C@H]2([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@H](O)2)"
"B-HEP-1:5" "b-HEP-1:5" [] null null 0 null
"B-HEX-1:5" "b-HEX-1:5" [] null null 0 null
"B-HEX-1:5_6:A" "b-HEX-1:5|6:a" ["β-D-HexA"] null null 0 null
"B-LARA-PEN-1:4" "b-lara-PEN-1:4" ["β-L-Araf"] null null 0 null
"B-LGAL-HEX-1:5" "b-lgal-HEX-1:5" ["β-L-Galp"] null null 0 null
"B-LGAL-HEX-1:5_6:D" "b-lgal-HEX-1:5|6:d" ["β-L-Fucp"] null null 0 null
"B-LGLC-HEX-1:5_6:A" "b-lglc-HEX-1:5|6:a" [] null null 0 null
"B-LIDO-HEX-1:5_6:A" "b-lido-HEX-1:5|6:a" ["β-L-IdoA"] null null 0 null
"B-LMAN-HEX-1:5_6:D" "b-lman-HEX-1:5|6:d" ["β-L-Rhap"] null null 0 null
"B-PEN-1:5" "b-PEN-1:5" [] null null 0 null
"B-vitamins" "a B vitamin" [] null null 0 null
"B-XGLC-HEX-1:5_6:A" "b-xglc-HEX-1:5|6:a" ["β-Glc"] null null 0 null
"B-XXYL-PEN-1:5" "b-xxyl-PEN-1:5" ["β-Xyl"] null null 0 null
"B12-Corrinoid-Adenosyltranferase" "adenosylcob(III)alamin-[corrinoid adenosyltranferase]" [] null null 0 "Cc%14(cc%13(c(n([C@H]%12(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@@H](C)CNC(=O)CC[C@]1([C@@H](CC(N)=O)[C@@H]2([C@@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C4(\C(/C)=C5([C@@](CC(=O)N)([C@H](CCC(N)=O)C6(\C=C7(C(C)(C)[C@H](CCC(N)=O)C8(\C(/C)=C1/N2[Co-2]([N+]\3=4)([N+]5=6)([N+]\7=8)C[C@@H]9([C@H]([C@@H](O)[C@@H](O9)n%10(cnc%11(c%10ncnc%11N)))O)))))C)))))(C))[C@@H](O)%12))cn%13)cc(C)%14)).[a [corrinoid adenosyltransferase]]"
"BA+2" "Ba²⁺" ["Ba⁺⁺", "barium(II)", "Ba^II"] "Ba" 137.34 2 "[Ba+2]"
"BACIMETHRIN" "bacimethrin" ["2-methoxy-4-amino-5-hydroxymethylpyrimidine", "4-amino-2-methoxy-5-pyrimidinemethanol", "4-amino-5-hydroxymethyl-2-methoxypyrimidine", "bacimethrine", "5-pyrimidinemethanol, 4-amino-2-methoxy-"] "C6H9N3O2" 155.156 0 "c1(nc(nc(N)c1CO)OC)"
"bacitracin" "bacitracin" [] null null 0 null
"Bacterial-Endotoxins" "a bacterial endotoxin" ["bacterial endotoxin"] null null 0 null
"Bacteriochlorins" "a bacteriochlorin" [] "C20H18N4" 314.389 0 "c4(cc3(\C=C5(CCC(/C=C1(CCC(\N1)=C\C2(\C=C/C(/N=2)=C/c([nH]3)4)))=N\5)))"
"Bacteriochlorophyll-a" "a bacteriochlorophyll a" [] null null -1 "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(\C)=C/COC(=O)CC[C@H]1([C@H](C)C2(\N=C1/C7(\[C@@H-](C(OC)=O)C(=O)c6(c(C)c4(\n([Mg]n3(c(c(C(C)=O)c(C)c(\C=2)3)\C=C5([C@H](C)[C@@H]([R1])C(\C=4)=N5)))c\6=7)))))"
"Bacteriochlorophyll-f" "a bacteriochlorophyll f" [] null null -1 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)OC/C=C(C)/CC/C=C(C)/CCC=C(C)C)[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C=O)=6)/N=7)))))))"
"Bacteriochlorophyllide-d" "a bacteriochlorophyllide d" [] null null -2 "C([R2])([R1])CC6(\C7(/C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C)=6)/N=7)))))))"
"Bacteriochlorophyllide-f" "a bacteriochlorophyllide f" [] null null -2 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C=O)=6)/N=7)))))))"
"Bacteriocins" "a bacteriocin" [] null null 0 null
"Bases" "a nucleobase" ["a nucleotide base", "a nitrogenous base"] null null 0 "[a nucleobase]"
"Basic-Amino-Acids" "a basic amino acid" [] null null 0 "[C@@H]([NH3+])([R])C([O-])=O"
"BCAA-dehydrogenase-2MB-DH-lipoyl" "an [apo BCAA dehydrogenase E2 protein] N⁶-S-[2-methylbutanoyl]dihydrolipoyl-L-lysine" [] null null 0 "CCC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H](N[[branched chain α-keto acid dehydrogenase] lipoyl carrier component])C(C[[branched chain α-keto acid dehydrogenase] lipoyl carrier component])=O"
"BCAA-dehydrogenase-2MP-DH-lipoyl" "an [apo BCAA dehydrogenase E2 protein] N⁶-S-[2-methylpropanoyl]dihydrolipoyl-L-lysine" [] null null 0 "CC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@@H](C(=O)C[[branched chain α-keto acid dehydrogenase] lipoyl carrier component])N[[branched chain α-keto acid dehydrogenase] lipoyl carrier component]"
"BCAA-dehydrogenase-3MB-DH-lipoyl" "a [apo BCAA dehydrogenase E2 protein] N⁶-S-[3-methylbutanoyl]dihydrolipoyl-L-lysine" [] null null 0 "CC(C)CC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@@H](C(=O)C[[branched chain α-keto acid dehydrogenase] lipoyl carrier component])N[[branched chain α-keto acid dehydrogenase] lipoyl carrier component]"
"BCAA-dehydrogenase-DH-lipoyl" "an [apo BCAA dehydrogenase E2 protein] N⁶-dihydrolipoyl-L-lysine" [] null null 0 "C([[branched chain α-keto acid dehydrogenase] lipoyl carrier component])C(=O)[C@H](CCCCNC(CCCCC(S)CCS)=O)N[[branched chain α-keto acid dehydrogenase] lipoyl carrier component]"
"BCAA-dehydrogenase-lipoyl" "a [BCAA dehydrogenase E2 protein] N⁶-lipoyl-L-lysine" [] null null 0 "C([[branched chain α-keto acid dehydrogenase] lipoyl carrier component])C(=O)[C@H](CCCCNC(CCCC[C@@H]1(SSCC1))=O)N[[branched chain α-keto acid dehydrogenase] lipoyl carrier component]"
"BCCP-biotin-L-lysine" "a [biotin carboxyl-carrier protein]-N⁶-biotinyl-L-lysine" ["a [BCCP monomer]-biotin-N⁶-L-lysine"] null null 0 "C(NC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))CCC[C@@H](C([a [biotin carboxyl-carrier protein] monomer])=O)N[a [biotin carboxyl-carrier protein] monomer]"
"BCCP-L-lysine" "a [biotin carboxyl-carrier protein]-L-lysine" ["a [BCCP]-L-lysine"] null null 1 "C([NH3+])CCC[C@@H](C([a [biotin carboxyl-carrier protein] monomer])=O)N[a [biotin carboxyl-carrier protein] monomer]"
"BENZALDEHYDE" "benzaldehyde" ["benzanoaldehyde"] "C7H6O" 106.124 0 "C(=O)c1(ccccc1)"
"BENZENE" "benzene" ["benzol", "benzole"] "C6H6" 78.113 0 "c1(ccccc1)"
"Benzenediols" "a benzenediol" [] null null 0 null
"Benzenes" "a benzene" [] null null 0 null
"Benzenoid-Aromatic-Compounds" "a benzenoid aromatic compound" [] null null 0 null
"BENZOATE" "benzoate" ["benzoic acid", "benzenecarboxylic acid", "phenylformic acid"] "C7H5O2" 121.115 -1 "C(c1(ccccc1))([O-])=O"
"Benzoates" "a benzoate" ["a benzoic acid"] null null 0 null
"Benzofurans" "a benzofuran" [] null null 0 null
"Benzoin" "benzoin" ["2-hydroxy-1,2-diphenylethanone"] "C14H12O2" 212.248 0 "c1(ccc(cc1)C(C(c2(ccccc2))=O)O)"
"Benzopteridines" "a benzopteridine" [] null null 0 null
"Benzopyrans" "a benzopyran" [] null null 0 null
"Benzosemiquinones" "a benzosemiquinone" [] null null 0 null
"Benzoxazinoids" "a benzoxazinoid" [] null null 0 null
"BENZOYLCOA" "benzoyl-CoA" ["S-benzoate coenzyme A", "benzoyl-S-CoA"] "C28H36N7O17P3S" 867.61 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1(ccccc1))COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"BENZYL-ALCOHOL" "benzyl alcohol" ["α-hydroxytoluene", "benzenemethanol", "phenylmethanol", "phenylcarbinol", "hydroxymethylbenzene"] "C7H8O" 108.14 0 "C(c1(ccccc1))O"
"Benzylacylouridines" "a benzylacyclouridine" [] null null 0 "C([R1])C([R2])OC([R3])n1(cc(c(=O)[nH]c(=O)1)Cc2(cccc([R4])c2))"
"BERBERINE" "berberine" ["umbellatine"] "C20H18NO4" 336.366 1 "COc5(c(OC)c4(c[n+]3(CCc2(cc1(c(OCO1)cc2c3cc4cc5)))))"
"Berberine-Alkaloids" "a berberine alkaloid" ["a berberine"] null null 0 null
"beta-1-3-Galactans" "a (1→3)-β-D-galactan" ["(1,3-β-D-galactosyl)_n", "a (1→3)-β-D-galactopyranan"] null null 0 "C(O)[C@@H]5([C@H](O)[C@H](O[R1])[C@@H](O)[C@H](O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H](O)[C@H](O[C@@H]1([C@@H](O)[C@H](O[R2])O[C@H](CO)[C@H](O)1))O[C@H](CO)[C@H](O)2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4))O5)"
"beta-1-4-Galactan" "a (1→4)-β-D-galactan" ["(1,4-β-D-galactosyl)_n", "a (1→4)-β-D-galactopyranan"] null null 0 "C(O)[C@@H]6([C@H](O[R1])[C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@H](O)[C@@H](O)[C@H](O[C@@H]4([C@H](O)[C@@H](O)[C@H](O[C@@H]3([C@H](O)[C@@H](O)[C@H](O[C@@H]2([C@H](O)[C@@H](O)[C@H](O[C@@H]1([C@H](O)[C@@H](O)[C@H](O[R2])O[C@H](CO)1))O[C@H](CO)2))O[C@H](CO)3))O[C@H](CO)4))O[C@H](CO)5))O6)"
"beta-1-6-Galactan" "a (1→6)-β-D-galactan" ["(1,6-β-D-galactosyl)_n", "a (1→6)-β-D-galactopyranan"] null null 0 "C(O[R1])[C@@H]6([C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]5([C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]4([C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]3([C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O[R2])O1))O2))O3))O4))O5))O6)"
"beta-Acetylgalactosaminides" "an N-acetyl-β-D-galactosaminide" [] null null 0 "CC(N[C@@H]1([C@H]([C@H]([C@H](OC1O[R])CO)O)O))=O"
"BETA-ACETYLGLUCOSAMINIDE" "an N-acetyl-β-D-glucosaminyl-R" ["an N-acetyl-β-D-glucosaminide"] null null 0 "CC(=O)N[C@H]1([C@H](O[R])O[C@H](CO)[C@@H](O)[C@H](O)1)"
"BETA-ACIDS" "a β bitter acid" ["a 2-acyl-4,6,6-trisprenylphloroglucinol"] null null -1 "CC(C)=CCC1(/C([O-])=C(C(C(C(/O)=1)(CC=C(C)C)CC=C(C)C)=O)C([R])=O)"
"Beta-amino-acids" "a β amino acid" [] null null 0 "C(=O)([O-])C([R1])C([NH3+])[R2]"
"beta-Carrageenan" "β-carrageenose" ["β-carrageenan"] null null 0 "C(O)[C@H]6(O[C@@H](O[C@@H]5([C@@H]4(OC[C@H](O[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H]1(OC[C@H](O[C@H](O[R2])[C@H](O)1)2)))O[C@H](CO)[C@H](O)3))[C@H](O)4)5)))[C@H](O)[C@@H](O[R1])[C@@H](O)6)"
"Beta-D-Fructofuranosides" "a β-D-fructofuranoside" [] null null 0 "C(O)[C@H]1(O[C@@](CO)(O[R])[C@@H](O)[C@H](O)1)"
"BETA-D-FRUCTOSE" "β-D-fructofuranose" ["β-D-fructose", "β-fruit sugar", "β-Levulose", "β-D-arabino-Hexulose"] "C6H12O6" 180.157 0 "C(O)[C@H]1(O[C@](O)(CO)[C@H]([C@@H]1O)O)"
"Beta-D-fucosides" "a β-D fucoside" [] null null 0 "C[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O[R])O1)"
"BETA-D-GAL-1-3-D-GLCNAC" "lacto-N-biose I" ["β-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine", "β-D-Gal-1-3-D-GlcNAc", "type 1 chain"] "C14H25NO11" 383.352 0 "CC(=O)N[C@H]2(C(O)O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2)"
"Beta-D-Galactosides" "a β-D-galactoside" ["β-D-galactoside"] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O[R])"
"BETA-D-GALACTOSYL-R" "a β-D-galactosyl-R" [] null null 0 "C(O)[C@H]1(O[C@@H](O[R])[C@H](O)[C@@H](O)[C@@H](O)1)"
"Beta-D-glucan-w-C-3-substitution" "a β-D-glucan with a C3-substituted glucose" [] null null 0 "C(O)[C@@H]2([C@@H](O[R1])[C@H](O[R2])[C@@H](O)[C@H](O[C@@H]1([C@@H](O)[C@H](O[R3])O[C@H](CO)[C@@H](O)1))O2)"
"Beta-D-Glucans" "a β-D glucan" [] null null 0 null
"Beta-D-glucosides" "a β-D glucoside" ["a β-D-glucoside"] null null 0 "C(O)[C@H]1(O[C@@H](O[R])[C@H](O)[C@@H](O)[C@H](O)1)"
"Beta-D-Glucuronides" "a β-D-glucuronide" ["an acceptor β-D-glucuronoside", "a β-D-glucuronoside", "a β-D-glucosiduronate"] null null -1 "[C@H]1(O)([C@@H](O)[C@H](O[R])O[C@H](C(=O)[O-])[C@@H](O)1)"
"Beta-D-Mannosides" "a β-D-mannoside" [] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)[C@H](O[R])O1)"
"BETA-D-XYLOSE" "β-D-xylopyranose" ["β-D-xylose"] "C5H10O5" 150.131 0 "C1(O[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"beta-Gal-13-alpha-GalNac-R" "a type 3 histo-blood group antigen precursor disaccharide" ["β-D-galactosyl-(1->3)-N-acetyl-α-D-galactosaminyl-R", "β-D-galactosyl-(1,3)-N-acetyl-α-D-galactosamine-R", "βGal-(1→3)-αGalNac-R", "T-Antigen"] null null 0 "CC(=O)N[C@H]2([C@@H](O[R])O[C@H](CO)[C@@H]([C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2)O)"
"beta-Gal-13-beta-Gal-R" "a type 5 histo-blood group antigen precursor disaccharide" ["β-D-galactosyl-(1,3)-β-D-galactosyl-R", "βGal-(1→3)-βGal-R"] null null 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1([C@@H](O)[C@H](O[R])O[C@H](CO)[C@@H]1O))O2)"
"beta-Gal-13-beta-GalNac-R" "a type 4 histo-blood group antigen precursor disaccharide" ["β-D-galactosyl-(1,3)-N-acetyl-β-D-galactosamine-R", "βGal-(1→3)-βGalNac-R"] null null 0 "CC(=O)N[C@H]2([C@H](O[R])O[C@H](CO)[C@@H]([C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2)O)"
"beta-Gal-13-beta-GlcNac-R" "a type 1 histo-blood group antigen precursor disaccharide" ["β-D-galactosyl-(1,3)-N-acetyl-β-D-glucosamine-R", "βGal-(1→3)-βGlcNac-R", "β-D-galactosyl-(1→3)-N-acetyl-β-D-glucosaminyl-R"] null null 0 "CC(=O)N[C@H]2([C@H](O[R])O[C@H](CO)[C@H]([C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2)O)"
"beta-Gal-14-beta-Glc-R" "a type 6 histo-blood group antigen precursor disaccharide" ["β-D-galactosyl-1,4-β-D-glucosyl-R", "β-D-galactosyl-(1,4)-β-D-glucosyl-R", "βGal-(1→4)-βGlc-R"] null null 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O[R])O[C@H](CO)1))O2)"
"Beta-Galactofuranosides" "a β-D-galactofuranoside" [] null null 0 "C(O)[C@@H](O)C1([C@H](O)[C@@H](O)[C@H](O[R])O1)"
"Beta-Glucoside-6-P" "a β-glucoside 6-phosphate" [] null null -2 "C([C@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[R]))OP([O-])([O-])=O"
"Beta-Glycosylated-Hydroxymethylated-DNAs" "a β-glucosyl-hydroxymethylcytosine in DNA" ["a DNA containing β-glucosyl-hydroxymethylcytosine"] null null -2 "C(O)[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)[C@H](OCc1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))=O)N))O3)"
"BETA-L-ARABINOSE" "β-L-arabinopyranose" ["β-L-arabinose"] "C5H10O5" 150.131 0 "C1([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)"
"Beta-L-arabinosides" "an oligosaccharide with β-L-arabinopyranose at the non-reducing end" ["a β-L-arabinoside"] null null 0 "C1(O[C@H](O[R])[C@H](O)[C@@H](O)[C@@H](O)1)"
"Beta-L-Rhamnosides" "a β L-rhamnoside" ["6-deoxy-β-L-mannopyranoside"] null null 0 "C[C@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[R])O1)"
"Beta-Lactams" "a β-lactam" [] null null 0 "C1(=O)(N([R3])C([R2])C([R1])1)"
"Beta-lactones" "a β-lactone" [] null null 0 "C1(=O)(OC([R2])C([R1])1)"
"Beta-phellandrene" "β-phellandrene" [] "C10H16" 136.236 0 "CC(C1(CCC(\C=C/1)=C))C"
"BETAINE" "glycine betaine" ["oxyneurine", "lycine", "acidin-pepsin", "betaine", "trimethylammonioacetate", "N,N,N-trimethylglycine"] "C5H11NO2" 117.147 0 "C[N+](C)(CC([O-])=O)C"
"BETAINE-ALDEHYDE-HYDRATE" "betaine aldehyde hydrate" ["choline gem-diol", "glycine betaine aldehyde hydrate"] "C5H14NO2" 120.171 1 "C[N+](C)(CC(O)O)C"
"BETAINE_ALDEHYDE" "betaine aldehyde" ["glycine betaine aldehyde", "N,N,N-trimethyl-2-oxoethylammonium"] "C5H12NO" 102.156 1 "C[N+](C)(CC=O)C"
"BH4NA" "sodium tetrahydridoborate" ["sodium borohydride"] "Na(BH4)" 37.834 0 null
"Bicyclic-Compounds" "a bicyclic compound" [] null null 0 null
"Bile-Acid-Conjugates" "bile acid conjugate" [] null null 0 null
"Bile-Acid-Taurine-Conjugates" "a bile acid taurine conjugate" [] null null 0 null
"Bile-acids" "a bile acid" [] null null 0 null
"Bile-Alcohols" "a bile alcohol" [] null null 0 null
"Bilins" "a bilin" ["a bilane", "a bile pigment"] null null 0 null
"Binuclear-Copper-Centers" "a binuclear copper center" ["Cu-Cu active site"] null 87.907 0 null
"BIO-5-AMP" "biotinyl-5'-adenylate" ["biotinyl-5'-AMP"] "C20H27N7O9PS" 572.509 -1 "C(OP(OC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))(=O)[O-])[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](O)[C@H](O)5)"
"BIOTIN" "biotin" ["vitamin H", "coenzyme R", "D-biotin", "vitamin B₇"] "C10H15N2O3S" 243.3 -1 "C1(S[C@@H](CCCCC(=O)[O-])[C@H]2(NC(=O)N[C@@H]12))"
"Biotin-EC6-4-1-4" "a [methylcrotonoyl-CoA carboxylase]-biotin-N⁶-L-lysine" [] null null 0 "C(NC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))CCC[C@@H](C([a methylcrotonoyl-CoA carboxylase])=O)N[a methylcrotonoyl-CoA carboxylase]"
"biotin-L-lysine-in-BCCP-dimers" "a [biotin carboxyl-carrier-protein dimer]-N⁶-biotinyl-L-lysine" ["a [BCCP dimer]-N⁶-biotinyl-L-lysine"] null null 0 "C(NC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))CCC[C@@H](C([a [biotin carboxyl-carrier protein] monomer])=O)N[a [biotin carboxyl-carrier protein] monomer].C(NC(=O)CCCC[C@@H]3(SC[C@@H]4(NC(=O)N[C@H]34)))CCC[C@@H](C([a [biotin carboxyl-carrier protein] monomer])=O)N[a [biotin carboxyl-carrier protein] monomer]"
"BIS-P-NITROPHENOLPHOSPHATE" "bis(p-nitrophenyl) phosphate" ["BNPP", "di-p-nitrophenyl phosphate", "bis(4-nitrophenyl) phosphate"] "C12H8N2O8P" 339.178 -1 "c2(c([N+](=O)[O-])ccc(OP(Oc1(ccc(cc1)[N+](=O)[O-]))(=O)[O-])c2)"
"Bisdiphospho-myo-inositol-polyphosphates" "a bis(diphospho)-1D-myo-inositol tetrakisphosphate" ["1D-myo-inositol bisdiphosphate"] null null 0 null
"BISGLYCEROPHOSPHOGLYCEROL" "bis(glycerophosphoglycerol)" [] "C9H20O13P2" 398.197 -2 "C(O)C(O)COP([O-])(=O)OCC(O)COP(OCC(CO)O)([O-])=O"
"BISOHMYR-GLC" "lipid A disaccharide (E. coli)" ["2,3-bis-(3-hydroxytetradecanoyl)-β-D-glucosaminyl-(β-D-1,6)-2,3-bis-(3-hydroxytetradecanoyl)-α-D-glucosaminyl-1-phosphate", "2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxymyristoyl)-α-D-glucosaminyl 1-phosphate", "2'-3'-diacyl-GlcN(β-1'-6)2,3-diacyl-GlcN-1-P", "2,3,2',3'-tetrakis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-α-D-glucosamine 1-phosphate", "2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxytetradecanoyl)-α-D-glucosaminyl 1-phosphate", "[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl]-(1 -> 6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-α-D-glucosaminyl phosphate]", "tetraacyldisaccharide-1-phosphate"] "C68H127N2O20P" 1323.726 -2 "CCCCCCCCCCC[C@H](CC(=O)N[C@H]1([C@@H](O[C@H](CO)[C@H]([C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O)OC[C@@H]2([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O2)))O"
"BISOHMYR-GLUCOSAMINYL-1P" "lipid X (E. coli)" ["2,3-bis(3-hydroxytetradecanoyl)-α-D-glucosaminyl 1-phosphate", "2,3-bis(β-hydroxymyristoyl)-α-D-glucosaminyl 1-phosphate", "2,3-bis[(3R)-3-hydroxymyristoyl]-α-D-glucosaminyl 1-phosphate", "2,3-bis(3-hydroxymyristoyl)-α-D-glucosaminyl 1-phosphate"] "C34H64NO12P" 709.853 -2 "CCCCCCCCCCC[C@H](CC(N[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1OP([O-])(=O)[O-])CO)O)OC(C[C@@H](CCCCCCCCCCC)O)=O))=O)O"
"BITTER-ACIDS" "a bitter acid" ["a prenylated acylphloroglucinol"] null null 0 null
"Bleomycins" "a bleomycin" [] null null 1 "Cc1(c(nc([C@H](CC(=O)N)NC[C@H]([NH3+])C(=O)N)nc1C(=O)N[C@@H]([C@H](c2(nc[nH]c2))O[C@@H]4(O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H](O)3))4))C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@H](O)C)C(=O)NCCc6(scc(c5(scc(C(=O)N[R])n5))n6))N)"
"Blood-Group-Antigen-Precursor" "a histo-blood group antigen precursor disaccharide" [] null null 0 null
"blood-group-substances" "a histo-blood group antigen" [] null null 0 null
"Bmp1-dibromopyrrole-2-carboxylate" "a 4,5-dibromo-1H-pyrrole-2-carbonyl-[Bmp1 prolyl-carrier protein]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(c1(cc(Br)c(Br)[nH]1))=O"
"Bmp1-monobromopyrrole-2-carboxylate" "a 5-bromo-1H-pyrrole-2-carbonyl-[Bmp1 prolyl-carrier protein]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(c1(ccc(Br)[nH]1))=O"
"Bmp1-tribromopyrrole-2-carboxylate" "a 3,4,5-tribromo-1H-pyrrole-2-carbonyl-[Bmp1 prolyl-carrier protein]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(c1(c(Br)c(Br)c(Br)[nH]1))=O"
"BORATE" "boric acid" [] "H3O3B" 61.834 0 "B(O)(O)O"
"Bornane-Monoterpenoids" "a bornane monoterpenoid" [] null null 0 null
"BOROHYDRIDE" "borohydride" [] "H4B" 14.844 -1 "[BH2-]"
"BR-" "bromide" ["Br^-", "bromide ion"] "Br" 79.904 -1 "[Br-]"
"Branched-Alkanes" "a branched alkane" [] null null 0 "C[R]"
"Branched-alpha-1-6-mannans" "S. cerevisiae mannan (simplified)" [] null null 0 "C(O)[C@H]1(O[C@H]([C@@H](O)[C@@H](O)[C@H](O[R1])1)OC[C@H]2(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)2)OC[C@H]6(O[C@H]([C@@H](O[C@@H]5(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@@H]4(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)3))[C@H](O)4))5))[C@@H](O)[C@H](O)6)OC[C@H]7(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)7)O[R2]))))"
"Branched-alpha-D-glucans" "a branched α-D-glucan" [] null null 0 null
"Branched-Amino-Acids" "a branched-chain amino acid" ["BCAA"] null null 0 null
"Branched-chain-fatty-acids" "a branched-chain fatty acid" [] null null 0 null
"Branched-L-arabinans" "an α(1,5)-L-arabinan with α(1,2) and α(1,3) branching" [] null null 0 "C(O[R2])[C@H]8([C@H](O)[C@@H](O)[C@H](OC[C@H]7([C@H](O[C@@H]1(O[C@@H](CO)[C@H](O)[C@@H](O)1))[C@@H](O)[C@H](OC[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@H]5([C@H](O)[C@@H](O[C@@H]2(O[C@@H](CO)[C@H](O)[C@@H](O)2))[C@H](OC[C@H]4([C@H](O)[C@@H](O)[C@H](OC[C@H]3([C@H](O)[C@@H](O)[C@H](O[R2])O3))O4))O5))O6))O7))O8)"
"Branched-truncated-alpha-1-6-mannans" "a branched (1,6)-α-D-mannan with truncated side chain" ["a branched α-(1,6)-D-mannan with truncated side chain"] null null 0 "C(O)[C@H]1(O[C@H]([C@@H](O)[C@@H](O)[C@H](O[R1])1)OC[C@H]2(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)2)OC[C@H]4(O[C@H]([C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)3))[C@@H](O)[C@H](O)4)OC[C@H]5(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)5)O[R2]))))"
"Branched-Unphos-Amylopectin-Tails" "an exposed unphosphorylated, (α-1,6)-branched malto-oligosaccharide tail on amylopectin" [] null null 0 null
"Brassicasteryl-Esters" "a brassicasteryl ester" ["a brassicasteryl 3-O-ester"] null null 0 "CC([C@H](/C=C/[C@H](C2([C@]3(CCC4([C@]1(CC[C@@H](CC/1=C\CC(C(CC2)3)4)OC(=O)[R])C))C))C)C)C"
"Brassinolide-Sulfates" "a brassinolide sulfate" ["BL sulfate"] null null 0 "CC([C@@H]([C@H]([C@@H]([C@@H](C)C2([C@]3(CCC4([C@]1(C[C@H]([C@H](C[C@@H]1C(=O)OCC([C@H](CC2)3)4)O[R])O[R])C))(C)))O[R])O[R])C)C"
"Brassinosteroid-sulfates" "a brassinosteroid sulfate" [] null null 0 null
"Brassinosteroids" "a brassinosteroid" [] null null 0 null
"BRIJ97" "Brij 97" ["Brij 96", "polyoxyethylene (10) oleoyl ether"] "C38H76O11" 709.012 0 "CCCCCCCC\C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"
"Bromide" "an organobromine compound" ["RBr"] null null 0 "Br[R]"
"BROMOACETATE" "bromoacetate" [] "C2H2O2Br" 137.941 -1 "C(Br)C([O-])=O"
"Bromoaromtic-Compounds" "a bromoaromatic compound" [] null null 0 null
"Buffers" "a buffer" [] null null 0 null
"Bulgecins" "a bulgecin" [] "C15H26N2O11S" 442.437 0 "CC(=O)C2(CC(OC1(OC(CO)C(OS(=O)(=O)O)C(O)C(NC(=O)C)1))C(CO)N2)"
"BUTANAL" "1-butanal" ["butanal", "butyraldehyde", "n-butyraldehyde", "butan-1-al"] "C4H8O" 72.107 0 "CCCC=O"
"BUTANEDIOL" "(R,R)-2,3-butanediol" ["D(-)-2,3-butanediol", "2,3-butylene glycol", "2,3-butanediol", "butanediol", "(R,R)-butane-2,3-diol", "(R,R)-2,3-butylene glycol"] "C4H10O2" 90.122 0 "C[C@H]([C@H](O)C)O"
"BUTANOL" "butan-1-ol" ["n-butyl alcohol", "n-butanol", "butanol", "1-hydroxybutane", "1-butanol"] "C4H10O" 74.122 0 "CCCCO"
"Butenolides" "a γ-butenolide" ["a butenolide"] null null 0 null
"BUTHIONINE-SULFOXIMINE" "buthionine sulfoximine" ["S-butyl-DL-homocysteine (S,R)-sulfoximine", "2-amino-4-(S-butylsulfonimidoyl)butanoate"] "C8H18N2O3S" 222.302 0 "CCCCS(=O)(=N)CC[C@H]([NH3+])C(=O)[O-]"
"Butirosins" "a butirosin" [] "C21H45N5O12" 559.613 4 "C([NH3+])C[C@H](O)C(=O)N[C@@H]3(C[C@H]([NH3+])[C@@H](O[C@H]1(O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]([NH3+])1))[C@H](O[C@H]2([C@H](O)C(O)[C@@H](CO)O2))[C@@H](O)3)"
"BUTYL-HYDROPEROXIDE" "tert-butyl hydroperoxide" ["t-butyl hydroperoxide", "tertiary butyl hydroperoxide"] "C4H10O2" 90.122 0 "CC(C)(C)OO"
"BUTYLAMINE" "n-butylamine" ["butylamine", "1-butylamine", "butanamine", "1-butanamine"] "C4H12N" 74.145 1 "CCCC[NH3+]"
"BUTYRIC_ACID" "butanoate" ["butyrate", "butyric acid", "butanoic acid", "ethylacetic acid", "n-butanoate", "1-propanecarboxylic acid", "propylformic acid"] "C4H7O2" 87.098 -1 "CCCC(=O)[O-]"
"BUTYRYL-COA" "butanoyl-CoA" ["butyryl-CoA", "butyryl-coenzyme A"] "C25H38N7O17P3S" 833.593 -4 "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP([O-])(OC[C@@H]1([C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))=O)([O-])=O"
"C-Clusters" "C-cluster" [] null 87.907 0 null
"C-DI-GMP" "cyclic di-3',5'-guanylate" ["cyclic di-3',5'-GMP", "c-di-guanylate", "cyclic bis(3' -> 5') dimeric GMP", "bis-(3'-5')-cyclic dimeric guanosine monophosphate", "cdG"] "C20H22N10O14P2" 688.4 -2 "C1([C@@H]7([C@@H](OP([O-])(=O)OC[C@@H]4([C@@H](OP([O-])(=O)O1)[C@@H](O)[C@H](n3(c2(nc(N)[nH]c(=O)c2nc3)))O4))[C@@H](O)[C@H](n6(c5(nc(N)[nH]c(=O)c5nc6)))O7))"
"C-Methylated-Amino-Acids" "a C-methylated amino acid" ["a C-methyl amino acid"] null null 0 null
"C-nitro-compounds" "a C-nitro compound" [] null null 0 "C([R])[N+](=O)[O-]"
"C-nitroso-compounds" "a C-nitroso compound" [] null null 0 "C([R])N=O"
"C-terminal-32-aminoacid-Peptides" "a C terminal 32 amino-acid peptide" [] null null 0 null
"C-terminal-Amino-Acids" "a [protein] C-terminal amino acid" [] null null -1 "[C@@H](N[a protein])([R])C([O-])=O"
"C-terminal-L-alanine" "a [protein] C-terminal L-alanine" [] null null -1 "C[C@@H](C(=O)[O-])N[a protein]"
"C-terminal-L-arginine" "a [protein] C-terminal L-arginine" ["a [protein]-with a C-terminal L-arginine"] null null 0 "C(NC(N)=[NH2+])CC[C@@H](C(=O)[O-])N[a protein]"
"C-terminal-L-Cysteine" "a [protein] C-terminal L-cysteine" [] null null -1 "C(S)[C@@H](C(=O)[O-])N[a protein]"
"C1" "UDP-MurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala-D-Ala" ["UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine", "UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine", "UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine"] "C41H61N9O28P2" 1189.924 -4 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C([O-])=O)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C)C(=O)[O-]"
"C21-Steroids" "a C₂₁-steroid" [] null null 0 "CC(=O)C2(CCC3(C4(CCC1(CC([R])CCC(C)1C(CCC(C)23)4))))"
"C28-Brassinosteroids" "a C₂₈ brassinosteroid" [] null null 0 null
"C28-Steroids" "a C₂₈ steroid" [] "C28H50" 386.703 0 "CC(C)C(C)CCC(C)C3(CCC4(C2(CCC1(CCCCC(C)1C2CCC(C)34))))"
"C29-Brassinosteroids" "a C₂₉ brassinosteroid" [] null null 0 null
"C29-Steroids" "a C₂₉ steroid" [] "C29H52" 400.73 0 "CCC(C(C)C)CCC(C)C3(CCC4(C2(CCC1(CCCCC(C)1C2CCC(C)34))))"
"C3" "UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-L-lysyl-D-alanyl-D-alanine" ["UDP-MurNAc-L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala", "UDP-MurNAc-pentapeptide"] "C40H62N9O26P2" 1146.922 -3 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C)C(=O)[O-]"
"C34-Botryococcenes" "a C34 botryococcenes" [] "C34H58" 466.832 0 "C=CC(C)(CCC(C)C(/C)=C/CC(C)C(C)=C)/C=C/C(C)CCC(C)C(CCC(C)C(C)=C)=C"
"C35-Terpenes" "a sesquarterpenoid" ["a sesquarterpene", "a C35 terpenoid"] null null 0 null
"C4" "Und-PP-MurNAc-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala" ["lipid I", "undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-L-lysyl- D-alanyl-D-alanine", "MurNAc(oyl-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala)-PP-Und"] "C86H140N7O21P2" 1670.034 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)1))([O-])=O)(=O)[O-]"
"C4-dicarboxylates" "a C4-dicarboxylate" ["C4-dicarboxylate"] null null 0 null
"C5" "Und-PP-MurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala-D-Ala" ["N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanyl-D-alanine-diphosphoundecaprenol", "lipid intermediate I (2,6-diaminopimeloyl-containing)", "undecaprenyl-pyrophosphoryl-MurNAc-pentapeptide", "lipid I (2,6-diaminopimeloyl-containing)", "undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine", "MurNAc(oyl-L-Ala-γ-D-Glu-DAP-D-Ala-D-Ala)-PP-Und"] "C87H139N7O23P2" 1713.036 -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)1))([O-])=O)(=O)[O-]"
"C55-PP-GLCNAC-MANNACA" "β-D-ManNAcA-(1→4)-α-D-GlcNAc-PP-Und" ["undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate", "ManNAcA-GlcNAc-PP-lipid", "C55-PP-GlcNAc-ManNAcA", "N-acetyl-β-D-mannosaminuronyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol", "undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate", "ECA-lipid II", "β-D-ManNAcA-(1→4)-α-D-GlcNAc-pyrophosphorylundecaprenol", "β-D-ManNAcA-(1→4)-α-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol"] "C71H113N2O18P2" 1344.624 -3 "CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](NC(C)=O)1))[C@H](O)[C@@H](NC(C)=O)2)"
"C55-PP-GLCNAC-MANNACA-FUC4NAC" "α-D-Fuc4NAc-(1→4)-β-D-ManNAcA-(1→4)-GlcNAc-PP-Und" ["Fuc4NAc-ManNAcA-GlcNAc-C55-PP", "Fuc4NAc--ManNAcA-GlcNAc-pyrophosphorylundecaprenol", "Fuc4NAc-ManNAcA-GlcNAc-PP-lipid", "α-D-fucosyl-(1→4)-N-acetyl-N-acetyl-β-D-mannosaminouronyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol", "lipid III", "ECA-lipid III", "(enterobacterial common antigen monomer)-undecaprenyl diphosphate"] "C79H126N3O22P2" 1531.819 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O[C@H]1(O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@@H](O)1))[C@H](O)[C@H](NC(C)=O)2))[C@H](O)[C@@H](NC(C)=O)3)"
"C6" "Und-PP-[β-D-GlcNAc-(1→4)]-MurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala-D-Ala" ["diphosphoundecaprenyl-[GlcNAc-MurNAc-pentapeptide]_n", "lipid intermediate II (DAP-containing)", "undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-ala-γ-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala", "lipid II (DAP-containing)", "ditrans,octacis-undecaprenyldiphospho-[(N-acetyl-β-D-glucosaminyl)-(1,4)-]-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine", "lipid II (meso diaminopimelate containing)", "β-D-GlcNAc-(1→4)-MurNAc(oyl-L-Ala-γ-D-Glu-DAP-D-Ala-D-Ala)-PP-Und"] "C95H152N8O28P2" 1916.23 -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"CA+2" "Ca²⁺" ["calcium(II)", "Ca⁺⁺", "calcium ion", "Ca^II"] "Ca" 40.08 2 "[Ca+2]"
"CADAVERINE" "cadaverine" ["pentane-1,5-diamine", "diaminopentane", "1,5-diaminopentane", "1,5-pentanediamine", "pentamethylenediamine", "1-BioDex"] "C5H16N2" 104.195 2 "C([NH3+])CCCC[NH3+]"
"CAFFEATE" "caffeate" ["caffeic acid", "3-(3,4-dihydroxyphenyl)prop-2-enoate"] "C9H7O4" 179.152 -1 "c1(cc(O)c(cc(/C=C/C([O-])=O)1)O)"
"CAFFEOYLQUINATE" "chlorogenate" ["caffeoylquinate", "trans-5-O-caffeoyl-D-quinate", "chlorogenic acid", "5-O-caffeoyl-D-quinic acid"] "C16H17O9" 353.305 -1 "C([O-])(=O)[C@]1(O)(C[C@@H](O)[C@@H](O)[C@@H](C1)OC(=O)/C=C/c2(cc(O)c(O)cc2))"
"Calendoyl-Lipid" "a [glycerolipid]-calendate" ["a [glycerolipid]-(8E,10E,12Z)-octadeca-8,10,12-trienoate", "a [glycerolipid]-(8E,10E,12Z)-octadecatrienoate"] null null 0 "CCCCC\C=C/C=C/C=C/CCCCCCC([a glycerolipid])=O"
"Callose" "callose" [] null null 0 "C([C@H]3(O[C@@H](O[C@@H]2([C@H]([C@H](O[C@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[R2])CO)O))O[C@@H]([C@H]2O)CO)O))[C@@H]([C@H]([C@@H]3O)O[R1])O))O"
"Calmodulin-N6-methyl-L-lysine-22" "a [calmodulin]-L-lysine²²" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a calmodulin])N[a calmodulin]"
"CAMP" "cyclic-AMP" ["cyclic 3',5'-AMP", "3',5'-cyclic AMP", "adenosine cyclic-3',5'-monophosphate", "adenosine cyclic-monophosphate", "adenosine-cyclic-phosphoric-acid", "cAMP", "adenosine-cyclic-phosphate", "adenosine-3',5'-monophosphate", "adenosine 3',5'-cyclic phosphate", "adenosine-3',5'-cyclic monophosphate", "cyclic-3',5'-adenosine monophosphate"] "C10H11N5O6P" 328.201 -1 "C3([C@H]4(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP([O-])(=O)O3)4))"
"Campesteryl-Esters" "a campesteryl ester" [] null null 0 "CC([C@@H](CC[C@H](C2([C@]3(CCC4([C@]1(CC[C@@H](CC/1=C\CC(C(CC2)3)4)OC(=O)[R])C))(C)))C)C)C"
"Camphor" "camphor" ["bornan-2-one"] "C10H16O" 152.236 0 "CC1(C2(C)(CCC1CC(=O)2))(C)"
"CANAVANINE" "L-canavanine" ["canavanine", "2-amino-4-(guanidinooxy)butyrate", "2-amino-4-(guanidinooxy)butyric acid", "δ-oxa-arginine"] "C5H13N4O3" 177.183 1 "C(C[C@H]([NH3+])C(=O)[O-])ONC(N)=[NH2+]"
"CANNABINOIDS" "a cannabinoid" [] null null 0 null
"CAPSAICIN" "capsaicin" ["trans-8-methyl-N-vanillyl-6-nonenamide", "isodecenoic acid vanillylamide", "(E)-8-methyl-N-vanillyl-6-nonenamide"] "C18H27NO3" 305.416 0 "CC(/C=C/CCCCC(NCc1(ccc(c(c1)OC)O))=O)C"
"Capsaicinoids" "a capsaicinoid" [] null null 0 "COc1(c(ccc(CNC(CC[R])=O)c1)O)"
"CAPSULAR-POLYSACCHARIDES" "a capsular polysaccharide" [] null null 0 null
"CARBAMATE" "carbamate" ["carbamic acid", "aminoformic acid"] "CH2NO2" 60.032 -1 "C(=O)([O-])N"
"Carbamates" "a carbamate ester" [] null null 0 "C(=O)(N([R3])[R2])O[R1]"
"CARBAMOYL-P" "carbamoyl phosphate" ["carbamoyl-P", "carbamyl-phosphate"] "CH2NO5P" 139.004 -2 "C(=O)(N)OP(=O)([O-])[O-]"
"CARBAMYUL-L-ASPARTATE" "N-carbamoyl-L-aspartate" ["carbamyul-L-aspartate", "carbamyul-aspartate", "carbamoyl-aspartate", "carbamyl-aspartate", "carbamyl-L-aspartate", "L-ureidosuccinate"] "C5H6N2O5" 174.113 -2 "C(=O)([O-])C[C@H](NC(N)=O)C([O-])=O"
"Carbapenems" "a carbapenem" [] null null -1 "C2(=O)(N1([C@H](C([R2])C(/[R3])=C(C([O-])=O)/1)C([R1])2))"
"Carbazoles" "a carbazole" [] null null 0 null
"carbo-me-ur-34-tRNA" "a carboxymethyluridine³⁴ in tRNA" ["a cm⁵U³⁴ in tRNA"] null null -3 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(cc(CC([O-])=O)c(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Carbobicyclic-Compounds" "a carbobicyclic compound" [] null null 0 null
"Carbocyclic-Compounds" "a carbocyclic compound" [] null null 0 null
"Carbohydrate-acid-derivatives" "a carbohydrate acid derivative" [] null null 0 null
"Carbohydrate-acids" "a carbohydrate acid" [] null null 0 null
"Carbohydrate-containing-antibiotics" "a carbohydrate-containing antibiotic" [] null null 0 null
"Carbohydrate-Derivatives" "a carbohydrate derivative" [] null null 0 null
"Carbohydrate-lactones" "a carbohydrate lactone" [] null null 0 null
"Carbohydrate-phosphates" "a carbohydrate phosphate" [] null null 0 null
"Carbohydrates" "a carbohydrate" [] null null 0 null
"CARBON-DIOXIDE" "CO₂" ["carbonic anhydride", "carbonic acid gas", "carbon dioxide"] "CO2" 44.01 0 "C(=O)=O"
"CARBON-MONOXIDE" "carbon monoxide" ["carbon monooxide"] "CO" 28.01 0 "[C-]#[O+]"
"CARBONYL-GROUP" "a carbonyl group" [] null null 0 "C(=O)([R1])[R1]"
"Carbonyls" "a carbonyl" [] null null 0 "C([R1])([R2])=O"
"Carbopolycyclic-Compounds" "a carbopolycyclic compound" [] null null 0 null
"Carbotricyclic-Compounds" "a carbotricyclic compound" [] null null 0 null
"Carboxamides" "a carboxamide" [] null null 0 "C(=O)([R1])N([R3])[R2]"
"Carboxamidine" "a carboxamidine" [] null null 0 "C(=N[R2])(N([R4])[R3])[R1]"
"carboxybiotin-L-lysine-in-BCCP-dimers" "a [carboxyl-carrier protein dimer]-N⁶-carboxybiotinyl-L-lysine" ["a [BCCP dimer]-N⁶-carboxybiotinyl-L-lysine", "a [BCCP]-N⁶-carboxybiotinyl-L-lysine"] null null -1 "C(NC(=O)CCCC[C@@H]1(SC[C@@H]2(N(C([O-])=O)C(=O)N[C@H]12)))CCC[C@@H](C([a [biotin carboxyl-carrier protein] monomer])=O)N[a [biotin carboxyl-carrier protein] monomer].C(NC(=O)CCCC[C@@H]3(SC[C@@H]4(NC(=O)N[C@H]34)))CCC[C@@H](C([a [biotin carboxyl-carrier protein] monomer])=O)N[a [biotin carboxyl-carrier protein] monomer]"
"CARBOXYETHYL-3-5-CYCLOHEXADIENE-1-2-DIOL" "3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate" ["cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol", "3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate", "cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol"] "C9H11O4" 183.184 -1 "C(CCC1(\[C@H](O)[C@H](O)\C=C/C=1))(=O)[O-]"
"CARBOXYL-GROUP" "a carboxyl group" [] "CHO2" 45.018 -1 "C(=O)[O-]"
"Carboxylate-Derivatives" "a carboxylate derivative" ["a carboxylic acid derivative"] null null 0 null
"Carboxylate-siderophores" "a carboxylate siderophore" [] null null -1 "C([a siderophore])C([O-])=O"
"Carboxylates" "a carboxylate" ["a carboxylic acid"] null null -1 "C([R])(=O)[O-]"
"Carboxylic-esters" "a carboxylic ester" [] null null 0 "C(O[R2])(=O)[R1]"
"CARBOXYMETHOXYLAMINE" "carboxymethoxylamine" ["aminooxyacetate", "(aminooxy)acetic acid", "(aminooxy)acetate", "hydroxylamine-O-acetic acid"] "C2H4NO3" 90.058 -1 "C(ON)C([O-])=O"
"Carboxymethylcellulose" "(carboxymethyl)cellulose" ["cellulose gum", "CMC", "E466"] null null -4 "C(O)[C@H]4(O[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H]([R2])O[C@H](COCC([O-])=O)1))[C@H](OCC([O-])=O)[C@@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](COCC([O-])=O)[C@@H]([R1])[C@H](O)[C@@H](O)2))[C@H](OCC([O-])=O)[C@@H](O)3))4)"
"CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P" "1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate" ["1-(o-carboxyphenylamino)-1-deoxyribulose-5'-P", "1-(2-carboxyphenylamino)-1-deoxy-D-ribulose-5-P", "1-(o-carboxyphenylamino)-1'-deoxyribulose 5'-phosphate"] "C12H13NO9P" 346.21 -3 "C(OP([O-])(=O)[O-])[C@@H](O)[C@@H](O)C(=O)CNc1(ccccc(C(=O)[O-])1)"
"Carboxyphthiodiolenones" "a carboxyphthiodiolenone" [] null null -1 "C(CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(C)/C(=O)C(C)C([O-])=O)[R]"
"Cardanols" "a cardanol" [] null null 0 "c1(c([R])cc(O)cc1)"
"CARDIOLIPIN" "a cardiolipin" ["bisphosphatidylglycerol", "diphosphatidylglycerol"] null null -2 "C(OP([O-])(OC[C@H](OC(=O)[R4])COC(=O)[R3])=O)[C@H](O)COP([O-])(OC[C@H](OC(=O)[R2])COC(=O)[R1])=O"
"CARNITINE" "L-carnitine" ["γ-trimethyl-hydroxybutyrobetaine", "(3R)-3-hydroxy-4-(trimethylammino)butanoate", "vitamin B T", "bicarnesine", "(R)-carnitine", "γ-L-trimethyl-β-hydroxybutyrobetaine", "vitamin Bt", "3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium"] "C7H15NO3" 161.2 0 "C([C@H](O)CC(=O)[O-])[N+](C)(C)C"
"CARNOSINE" "carnosine" ["ignotine", "N-β-alanyl-L-histidine"] "C9H14N4O3" 226.235 0 "C(CC(=O)N[C@@H](Cc1(c[nH]cn1))C([O-])=O)[NH3+]"
"Carotenes" "a carotene" [] null null 0 null
"Carotenoid-beta-end-group" "a carotenoid β-end group" [] null null 0 "C(/[R])=C(C)\C=C\C=C(C)\C=C\C1(\C(C)(C)CCCC(/C)=1)"
"Carotenoid-chi-end-group" "a carotenoid χ-end group" [] null null 0 "C(/[R])=C(C)\C=C\C=C(C)\C=C\c1(c(C)c(C)c(C)cc1)"
"Carotenoid-epsilon-end-group" "a carotenoid ε-end group" [] null null 0 "C(/[R])=C(C)\C=C\C=C(C)\C=C\[C@@H]1([C@@](CC\C=C(C)/1)(C)C)"
"Carotenoid-phi-end-group" "a carotenoid φ-end group" [] null null 0 "C(/[R])=C(C)\C=C\C=C(C)\C=C\c1(c(C)c(C)ccc1C)"
"Carotenoid-psi-end-group" "a carotenoid ψ-end group" [] null null 0 "CC(/C=C/C=C(C)/C=C/C=C(C)/CCC=C(C)C)=C\[R]"
"carotenoids" "a carotenoid" [] null null 0 null
"Carrageenan-oligosaccharides" "a carrageenan oligosaccharide" [] null null 0 null
"Carrageenans" "a carrageenan" [] null null 0 "C(O)[C@H]4(O[C@@H](O[C@@H]3([C@H](O)[C@@H](O[R3])[C@@H](O[C@@H]2([C@@H](O)[C@H](O[C@@H]1([C@H](O)[C@@H](O[R3])[C@@H](O[R2])O[C@H](CO[R3])1))O[C@H](CO)[C@H](O[R3])2))O[C@H](CO[R3])3))[C@H](O)[C@@H](O[R1])[C@@H](O[R3])4)"
"Carrageenose-oligosaccharides" "a carrageenose oligosaccharide" [] null null 0 null
"Carrageenoses" "a carrageenose" [] null null 0 "C(O)[C@H]6(O[C@@H](O[C@@H]5([C@@H]4(OC[C@H](O[C@H](O[C@@H]3([C@@H](O[R3])[C@H](O[C@@H]2([C@@H]1(OC[C@H](O[C@H](O[R2])[C@H](O[R3])1)2)))O[C@H](CO)[C@H](O[R3])3))[C@H](O[R3])4)5)))[C@H](O[R3])[C@@H](O[R1])[C@@H](O[R3])6)"
"Carveols" "a carveol" [] "C10H16O" 152.236 0 "C=C(C)C1(C\C=C(C)/C(O)C1)"
"Carvones" "a carvone" ["2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one"] "C10H14O" 150.22 0 "C=C(C1(CC(C(/C)=C/C1)=O))C"
"Castasterone-Sulfates" "a castasterone-sulfate" [] null null 0 "CC(C)[C@H](C)[C@@H](O[R])[C@H](O[R])[C@@H](C)[C@H]3(CC[C@H]4([C@@H]2(CC(=O)[C@H]1(C[C@H](O[R])[C@H](O[R])C[C@@](C)1[C@H]2CC[C@](C)34))))"
"Catechloamines" "a catecholamine" [] null null 0 "C(N[R2])C([R1])c1(cc(O)c(O)cc1)"
"CATECHOL" "catechol" ["pyrocatechol", "2-hydroxyphenol", "pyrocatechin", "1,2-dihydroxybenzene", "1,2-benzenediol", "benzene-1,2-diolate", "catecholate"] "C6H6O2" 110.112 0 "c1(ccc(c(c1)O)O)"
"Catecholate-siderophores" "a catecholate siderophore" [] null null 0 null
"Catechols" "a catechol" ["l", "a 1,2-dihydroxybenzene", "a 1,2-benzenediol", "an ortho-benzenediol"] null null 0 "c1([R2])(c([R3])c([R4])c(c(c([R1])1)O)O)"
"Cations" "a cation" [] null null 0 null
"CD+2" "Cd²⁺" ["cadmium(II)", "Cd^II", "Cd⁺⁺"] "Cd" 112.4 2 "[Cd+2]"
"CDP" "CDP" ["cytidine-diphosphate", "cytidine-5'-diphosphate"] "C9H12N3O11P2" 400.155 -3 "C(OP(OP([O-])([O-])=O)(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(c(nc(cc1)N)=O))O2)O)O)"
"CDP-2-3-4-Saturated-Diacylglycerols" "a CDP-2,3,4-saturated-diacylglycerol" ["CDP-diglyceride", "CDP-1,2-diglyceride", "CDP-1,2-diacylglycerol"] null null -2 "C([R1])CCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(CCC[R2])=O"
"CDP-ACYLGLYCEROL" "a CDP-monoacylglycerol" ["a 1-acyl-sn-glycero-3-cytidine-5'-diphosphate"] null null -2 "C(OP(OP(OC[C@@H](COC([R])=O)O)([O-])=O)(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CDP-CHOLINE" "CDP-choline" ["citicoline", "citicholine", "cidifos", "cyticholine", "cytidine 5'-diphosphocholine", "cytidine diphosphate choline"] "C14H25N4O11P2" 487.319 -1 "C[N+](C)(C)CCOP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O"
"CDP-D-GLUCOSE" "CDP-α-D-glucose" ["CDP-glc", "CDP-glucose", "CDP-D-glucose"] "C15H23N3O16P2" 563.305 -2 "C([C@H]3(O[C@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)[C@@H]([C@H]([C@@H]3O)O)O))O"
"CDP-ETHANOLAMINE" "CDP-ethanolamine" ["cytidine diphosphate ethanolamine"] "C11H19N4O11P2" 445.239 -1 "C(COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)[NH3+]"
"CDP-GROUP" "CDP group" [] "C9H13N3O11P2" 401.163 -2 "C(OP(OP(O)([O-])=O)(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CDP-SUGARS" "a CDP-sugar" [] null null -2 "C(OP(OP(O[R])([O-])=O)(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CDPDIACYLGLYCEROL" "a CDP-diacylglycerol" ["CDP-diglyceride", "CDP-1,2-diglyceride", "CDP-1,2-diacylglycerol"] null null -2 "C(OP(OP([O-])(=O)OC[C@@H](COC([R1])=O)OC(=O)[R2])(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(c(nc(cc1)N)=O))O2)O)O)"
"CELLOBIOSE" "β-D-cellobiose" ["4-O-β-D-glucopyranosyl-β-D-glucopyranose", "β-D-glucosyl-(1→4)-β-D-glucose"] "C12H22O11" 342.299 0 "C([C@@H]2([C@H]([C@@H]([C@H]([C@H](O[C@@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO))O2)O)O)O))O"
"Cellobiosides" "a cellobioside" [] null null 0 "C([C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2([C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[R]))O)O)O))O"
"Cellodextrins" "a cellodextrin" [] null null 0 "[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))))"
"CELLULOSE" "cellulose" ["(1,4-β-D-glucosyl)_n"] null null 0 "[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))))"
"Cellulose-D-Gluconate" "[(1→4)-β-D-glucosyl]_n-1-(1→4)-D-gluconate" [] null null -1 "C(O)[C@@H](O)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H]([R1])[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)C(=O)[O-]"
"Cellulose-D-glucono-1-5-lactone" "[(1→4)-β-D-glucosyl]_n-1-(1→4)-D-glucono-1,5-lactone" [] null null 0 "[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(=O)O[C@H](CO)4))))"
"CEPHALOSPORIN-C" "cephalosporin C" [] "C16H20N3O8S" 414.409 -1 "CC(=O)OCC1(\CS[C@@H]2([C@@H](C(=O)N(C(/C(=O)[O-])=1)2)NC(=O)CCC[C@@H]([NH3+])C(=O)[O-]))"
"Cephalosporins" "a cephalosporin" [] null null -1 "C(=O)([O-])C1(\N2(C([C@@H]([R1])[C@@H](SCC(/[R2])=1)2)=O))"
"Cephems" "a cephem" [] null null 0 null
"Ceramide-Phosphocholines" "a ceramide phosphorylcholine" [] null null 0 "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)[R2])[C@H](O)[R1]"
"Ceramide-Phosphoethanolamines" "a ceramide phosphorylethanolamine" ["an N-acylceramide phosphoethanolamine", "a ceramide phosphoethanolamine"] null null 0 "C([NH3+])COP([O-])(=O)OC[C@H](NC(=O)[R2])[C@H](O)[R1]"
"Ceramides" "a ceramide" ["an N-acylsphingosine", "a sphingosine-containing ceramide"] null null 0 "C(O)[C@H](NC(=O)[R2])[C@H](O)[R1]"
"Ceramides-PE" "a sphingoethanolamine" ["an N-acylsphing-4-enine 1-phosphoethanolamine"] null null 0 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)OCC[NH3+])NC(=O)[R])O"
"Cerebrosides" "a cerebroside" ["a monoglycosylceramide"] null null 0 "C(O)[C@@H]1(C(O)[C@H](O)[C@@H](O)[C@@H](O1)OC[C@H](NC(=O)[R2])[C@H](O)[R1])"
"CGMP" "3',5'-cyclic GMP" ["cyclic-GMP", "guanosine-cyclic-phosphoric-acid", "cGMP", "guanosine cyclic-monophosphate", "guanosine 3',5'-cyclic-monophosphate", "guanosine 3',5'-cyclic phosphate", "cyclic 3',5'-guanosine monophosphate", "guanosine 3',5'-cyclic monophosphate"] "C10H11N5O7P" 344.2 -1 "C4([C@@H]3([C@H]([C@H]([C@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))O3)O)OP(O4)(=O)[O-]))"
"CH33ADO" "5'-deoxyadenosine" ["CH₃Ado"] "C10H13N5O3" 251.244 0 "C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CH4" "methane" [] "CH4" 16.043 0 "C"
"Chalcones" "a chalcone" ["a chalconoid"] null null 0 null
"Chelate-Complexes" "a chelate-complex" [] null null 0 null
"Chelators" "a chelator" [] null null 0 null
"CHITIN" "chitin" ["[GlcNAc]_n", "beta-1,4-Poly-N-acetyl-D-glucosamine", "(1→4)-2-acetamido-2-deoxy-β-D-glucan"] null null 0 "CC(N[C@H]4([C@H](O[R2])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O)[C@@H](NC(=O)C)2))[C@H](O)[C@@H](NC(=O)C)3))[C@H](O)4))=O"
"Chitin-NAc-2-deoxy-2-amino-D-gluconate" "[(1→4)-β-N-acetyl-D-glucosaminyl]_n-(1→4)-N-acetyl-2-deoxy-2-amino-D-gluconate" [] null null -1 "CC(=O)N[C@@H](C([O-])=O)[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O)[C@@H](NC(=O)C)2))[C@H](O)[C@@H](NC(=O)C)3)"
"Chitin-NAc-D-glucono-1-5-lactone" "[(1→4)-β-N-acetyl-D-glucosaminyl]_n-(1→4)-2-(acetylamino)-2-deoxy-D-glucono-1,5-lactone" [] null null 0 "CC(=O)N[C@@H]4([C@@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O)[C@@H](NC(=O)C)2))[C@H](O)[C@@H](NC(=O)C)3))[C@@H](CO)OC(=O)4)"
"CHITOBIOSE" "N,N'-diacetylchitobiose" ["diacetylchitobiose", "N-[2-[5-acetylamino-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihyrdoxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide", "CBS", "chitobiose", "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-β-D-glucopyranose"] "C16H28N2O11" 424.404 0 "CC(=O)N[C@H]1(C(O)O[C@H](CO)[C@H]([C@H](O)1)O[C@@H]2(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(C)=O)2)CO))"
"Chitodextrins" "a chitodextrin" ["a chtin fragment", "a chitin oligosaccharide"] null null 0 "CC(N[C@H]4([C@H](O[R2])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O)[C@@H](NC(=O)C)2))[C@H](O)[C@@H](NC(=O)C)3))[C@H](O)4))=O"
"Chitosan" "chitosan" [] null null 3 "CC(N[C@H]6([C@H](O[R2])O[C@H](CO)[C@@H](O[C@@H]1(O[C@@H](C([C@H](O)[C@@H](NC(=O)C)1)O[C@@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H]([NH3+])2))[C@H](O)[C@@H]([NH3+])3))[C@H](O)[C@@H]([NH3+])4))[C@H](O)[C@@H](NC(=O)C)5))CO))[C@H](O)6))=O"
"Chitosan-fragments" "a chitosan fragment" [] null null 1 "CC(=O)N[C@@H]2([C@@H](O)[C@H](O[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)[R1])O)[NH3+]))[C@@H](CO)O[C@@H]([R2])2)"
"CHLORALAN-CPD" "3-chloro-L-alanine" ["β-chloro-L-alanine"] "C3H6NO2Cl" 123.539 0 "C(Cl)[C@H]([NH3+])C([O-])=O"
"CHLORAMPHENICOL" "chloramphenicol" ["chlornitromycin", "levomycetin", "levomicetina", "laevomycetinum"] "C11H12N2O5Cl2" 323.132 0 "C(O)[C@@H](NC(=O)C(Cl)Cl)[C@@H](c1(ccc([N+](=O)[O-])cc1))O"
"CHLORATE" "chlorate" ["chloric acid"] "HO3Cl" 84.459 0 "Cl(=O)(O)=O"
"Chlorides" "an organochlorine compound" ["RCl", "an organic chloride"] null null 0 "Cl[R]"
"Chlorins" "a chlorin" [] "C20H16N4" 312.373 0 "c4(c3(\C=C5(\C=C/C(\C=C1(CCC(\N1)=C\C2(\C=C/C(/N=2)=C/c([nH]3)c4)))=N5)))"
"CHLOROACETALDEHYDE" "chloroacetaldehyde" ["2-chloroacetaldehyde", "2-chloroethanal", "chloroaldehyde", "chloroethanal", "monochloroacetaldehyde"] "C2H3OCl" 78.498 0 "C(C=O)Cl"
"Chloroaromatic-Compounds" "a chloroaromatic compound" [] null null 0 null
"Chlorophyllide-e" "a bacteriochlorophyllide e" [] null null -2 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C(C)\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C=O)=6)/N=7)))))))"
"Chlorophyllides" "a chlorophyllide" [] null null 0 null
"Chlorophylls" "a chlorophyll" ["chlorophyll"] null null 0 null
"CHOLANATE2" "3α,12α-dihydroxy-7-oxo-5β-cholan-24-oate" ["3α,12α-dihydroxy-7-oxo-5β-cholanate"] "C24H37O5" 405.553 -1 "C[C@@H]([C@H]3(CC[C@H]4([C@@H]2(C(=O)C[C@@H]1(C[C@H](O)CC[C@@](C)1[C@H]2C[C@H](O)[C@](C)34)))))CCC(=O)[O-]"
"Cholanates" "a cholanate" ["a cholanic acid"] null null 0 null
"Cholanoids" "a cholanoid" [] null null 0 null
"CHOLATE" "cholate" ["cholic acid", "3α,7α,12α-trihydroxy-5β-cholan-24-oate", "3α,7α,12α-trihydroxy-5-beta-cholanoic acid", "3α,7α,12α-trihydroxy-5-beta-cholanoate"] "C24H39O5" 407.569 -1 "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))))"
"Cholesterol-esters" "a cholesterol ester" ["a cholesteryl ester"] null null 0 "CC(C)CCC[C@@H](C)[C@H]3(CC[C@H]4([C@@H]2(C\C=C1(C[C@@H](OC(=O)[R])CC[C@@](C)1[C@H]2CC[C@](C)34))))"
"CHOLINE" "choline" ["(2-hydroxyethyl)trimethylammonium"] "C5H14NO" 104.172 1 "C(CO)[N+](C)(C)C"
"CHONDROITIN-4-SULFATE" "a [chondroitin-sulfate] containing 4-O-sulfo-N-acetylgalactosamine" ["chondroitin 4'-sulfate", "chondroitin-4-sulfate", "[chondroitin]-N-acetyl-galactosamine 4'-sulfate"] null null -5 "CC(=O)N[C@H]8([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](OS(=O)([O-])=O)5))O[C@H](C(=O)[O-])6))O[C@H](CO)[C@H](OS(=O)([O-])=O)[C@H](OC7(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]7O))8)"
"CHONDROITIN-46-DISULFATE" "a [chondroitin-sulfate] containing 4,6-di-O-sulfo-N-acetyl-D-galactosamine" ["[chondroitin]-N-acetyl-galactosamine 4',6'-disulfate", "[chondroitin]-N-acetyl-galactosamine 4',6'-bissulfate", "[chondroitin]-4-O,6-O-bissulfo-N-acetylgalactosamine"] null null -6 "CC(=O)N[C@H]8([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](OS(=O)([O-])=O)[C@H](O[C@@H]7(O[C@H](C(=O)[O-])[C@@H](O[C@@H]6(O[C@H](COS([O-])(=O)=O)[C@H](OS(=O)([O-])=O)[C@H](OC5(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]5O))[C@@H](NC(C)=O)6))[C@H](O)[C@@H](O)7))8)"
"Chondroitin-D-glucuronates" "a [chondroitin] containing β-D-glucuronate" ["a β-D-glucuronate in [chondroitin sulfate]"] null null -1 "[C@@H]1(O[a chondroitin sulfate])([C@H](O)[C@H]([C@H](O[a chondroitin sulfate])[C@@H](C(=O)[O-])O1)O)"
"Chondroitin-GalNAc-6S" "a [chondroitin-sulfate] containing 6-O-sulfo-N-acetylgalactosamine" ["chondroitin 6'-sulfate", "chondroitin-6-sulfate", "[chondroitin]-N-acetyl-galactosamine 6'-sulfate"] null null -5 "CC(=O)N[C@H]8([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](COS([O-])(=O)=O)[C@H](O)5))O[C@H](C(=O)[O-])6))O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](OC7(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]7O))8)"
"Chondroitin-N-acetyl-galactosamines" "a [chondroitin] containing N-acetyl-galactosamine-[core protein]" [] null null -2 "CC(=O)N[C@H]7([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)5))O[C@H](C(=O)[O-])6))O[C@H](CO)[C@H](O)[C@H](O[R])7)"
"Chondroitin-Protein" "chondroitin-[core protein]" ["a 3-O-chondroitin-L-seryl-[protein]"] null null -3 "CC(=O)N[C@H]8([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)5))O[C@H](C(=O)[O-])6))O[C@H](CO)[C@H](O)[C@H](OC7(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]7O))8)"
"Chondroitin-Sulfate-A" "chondroitin sulfate A" ["chondroitin 4-sulfate"] null null -2 "CC(=O)N[C@H]2([C@H](O[R1])O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O[R2])[C@H](O)[C@@H](O)1))2)"
"Chondroitin-Sulfate-C" "chondroitin sulfate C" ["chondroitin 6-sulfate"] null null -2 "CC(=O)N[C@H]2([C@H](O[R1])O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O[R2])[C@H](O)[C@@H](O)1))2)"
"Chondroitin-Sulfate-D" "chondroitin sulfate D" [] null null -3 "CC(=O)N[C@H]2([C@H](O[R1])O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O[R2])[C@H](O)[C@@H](OS(=O)(=O)[O-])1))2)"
"Chondroitin-sulfate-disaccharides" "a chondroitin sulfate disaccharide" [] null null -1 "CC(=O)N[C@H]2(C(O)O[C@H](CO[R])[C@H](O[R])[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@@H](O[R])1))2)"
"Chondroitin-Sulfate-E" "chondroitin sulfate E" [] null null -3 "CC(=O)N[C@H]2([C@H](O[R1])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O[R2])[C@H](O)[C@@H](O)1))2)"
"Chondroitin-sulfate-GlcA2S" "a [chondroitin-sulfate] containing 2-O-sulfo-β-D-glucuronate" ["a 2-O-sulfo-β-D-glucuronate in chondroitin-[core protein]"] null null -5 "CC(=O)N[C@H]8([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)[C@H](O[C@@H]7(O[C@H](C(=O)[O-])[C@@H](O[C@@H]6(O[C@H](CO)[C@H](O)[C@H](OC5(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]5OS(=O)([O-])=O))[C@@H](NC(C)=O)6))[C@H](O)[C@@H](OS(=O)([O-])=O)7))8)"
"Chondroitin-sulfates" "a chondroitin sulfate" [] null null -1 "CC(=O)N[C@H]2([C@H](O[R1])O[C@H](CO[R3])[C@H](O[R3])[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O[R2])[C@H](O)[C@@H](O[R3])1))2)"
"Chondroitins" "chondroitin" [] null null -2 "CC(=O)N[C@H]4([C@H](O[R1])O[C@H](CO)[C@H](O)[C@H](O[C@@H]3(O[C@H](C([O-])=O)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@H](C([O-])=O)[C@@H](O[R2])[C@H](O)[C@@H](O)1))[C@@H](NC(C)=O)2))[C@H](O)[C@@H](O)3))4)"
"CHORISMATE" "chorismate" ["chorismic acid"] "C10H8O6" 224.17 -2 "C=C(C(=O)[O-])O[C@H]1([C@H](O)\C=C/C(/C([O-])=O)=C\1)"
"Chromanes" "a chromane" [] null null 0 null
"Chromanones" "a chromanone" [] null null 0 null
"Chromenes" "a chromene" [] null null 0 null
"Chromenones" "a chromenone" [] null null 0 null
"Chrysolaminarin" "chrysolaminarin" ["leucosin"] null null 0 "C([C@H]3(O[C@@H](O[C@@H]2([C@H]([C@H](O[C@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[R2])CO)O))O[C@@H]([C@H]2O)CO)O))[C@@H]([C@H]([C@@H]3O)O[R1])O))O"
"CINNAMALDEHYDE" "cinnamaldehyde" ["trans-cinnamaldehyde (incorrect)", "cinnamic aldehyde", "(E)-cinnamaldehyde (incorrect)", "2-propenal, 3-phenyl-", "3-phenylacrylaldehyde", "cinnamal", "phenylacrolein", "zimtaldehyde", "Cassia aldehyde", "trans-cinnamaldehyde"] "C9H8O" 132.162 0 "C(/C=C/c1(ccccc1))=O"
"Cinnamate-Esters" "a cinnamate ester" [] null null 0 null
"CIS-12-DIHYDRO-3-ETHYLCATECHOL" "(1S,2R)-3-ethylcyclohexa-3,5-diene-1,2-diol" ["(+)-cis-1S,2R-dihydroxy-3-eethyl-cyclohexa-3,5-diene", "cis-1,2-dihydro-3-ethylcatechol", "cis-2,3-dihydroxy-2,3-dihydroethylbenzene", "cis-3-ethyl-cyclohexa-3,5-diene-1,2-diol"] "C8H12O2" 140.182 0 "CCC1(\[C@@H](O)[C@@H](O)\C=C/C=1)"
"Cis-2-enoyl-CoAs" "a (2Z)-2-enoyl-CoA" ["a cis-2-enoyl-CoA", "a cis-2,3-dehydroacyl-CoA", "a (2Z)-alk-2-enoyl-CoA"] null null -4 "C([R])\C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"cis-5-enoyl-CoA" "a (5Z)-alkan-5-enoyl-CoA" ["cis-Δ⁵-enoyl-CoA", "a cis-5-enoyl-CoA"] null null -4 "C(\[R])=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CIS-ACONITATE" "cis-aconitate" ["(Z)-prop-1-ene-1,2,3-tricarboxylate", "cis-aconitic acid"] "C6H3O6" 171.086 -3 "C([O-])(=O)C(/CC(=O)[O-])=C/C(=O)[O-]"
"Cis-Delta-11-acyl-CoAs" "an (11Z)-enoyl-CoA" ["a cis Δ¹¹ acyl-CoA"] null null -4 "C(\[R])=C\CCCCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CIS-DELTA3-ENOYL-COA" "a (3Z)-3-enoyl-CoA" ["a cis-Δ³-enoyl-CoA", "a cis-3-enoyl-CoA", "a (3Z)-alk-3-enoyl-CoA"] null null -4 "C(\[R])=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CiS-POLYISOPRENYL-PP" "an all-cis polyisoprenyl diphosphate" [] null null 0 null
"Cis-Prenyl-tRNAs" "cis-hydroxy-prenyl-tRNA" ["tRNA containing N6-(cis-hydroxy)isopentenyladenosine"] null null -2 "CC(\CO)=C\CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"CIS-TRANS-POLYISOPRENYL-P" "a cis,trans-isoprenoid phosphate" ["a cis,trans-polyisoprenyl_n-P", "a cis,trans-polyisoprenyl phosphate"] null null 0 null
"CIS-TRANS-POLYISOPRENYL-PP" "a cis,trans-polyisoprenyl diphosphate" ["a cis,trans-polyisoprenyl_n-PP"] null null 0 null
"CIT" "citrate" ["citr", "cit", "citric acid", "2-hydroxy-1,2,3-propanetricarboxylic acid"] "C6H5O7" 189.101 -3 "C(=O)([O-])CC(C(=O)[O-])(O)CC(=O)[O-]"
"Citronellals" "citronellal" ["2,3-dihydrocitral", "3,7-dimethyl-6-octen-1-al", "3,7-dimethyl-6-octenal", "β-citronellal"] "C10H18O" 154.252 0 "CC(C)=CCCC(CC=O)C"
"Citronellates" "citronellate" ["citronellic acid", "3,7-dimethyl-6-octenoic acid", "rhodinolic acid"] "C10H17O2" 169.243 -1 "CC(C)=CCCC(C)CC(=O)[O-]"
"Citronellols" "citronellol" ["2,3-dihydrogeraniol", "2,6-dimethyl-2-octen-8-ol", "3,7-dimethyl-6-octen-1-ol", "β-citronellol", "3,7-dimethyloct-6-en-1-ol", "Rhodinol", "DL-citronellol", "cephrol"] "C10H20O" 156.267 0 "CC(C)=CCCC(CCO)C"
"CL-" "chloride" ["chloride ion", "Cl^-"] "Cl" 35.453 -1 "[Cl-]"
"Cleaved-DNA" "cleaved DNA" [] null null 0 null
"Cleaved-Type-IV-Prepillins" "an N-terminal L-phenylalanyl-[type IV prepilin]" [] null null 1 "C(=O)([a protein])[C@H](Cc1(ccccc1))[NH3+]"
"CmaA-L-allo-isoleucine" "L-allo-isoleucyl-[CmaA peptidyl-carrier protein]" [] null null 0 "CC[C@@H](C)[C@H]([NH3+])C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(=O)([O-])OC[C@H](N[an apo-[CmaA peptidyl-carrier-protein]])C(=O)[an apo-[CmaA peptidyl-carrier-protein]])=O)=O"
"CmaD-L-allo-isoleucine" "L-allo-isoleucyl-[CmaD peptidyl-carrier protein]" [] null null 0 "CC[C@@H](C)[C@H]([NH3+])C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(=O)([O-])OC[C@H](N[an apo-[CmaD allo-isoleucyl-carrier-protein]])C(=O)[an apo-[CmaD allo-isoleucyl-carrier-protein]])=O)=O"
"CMC-dextrins" "(carboxymethyl)cellodextrin" [] null null -4 "C(O)[C@H]4(O[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H]([R2])O[C@H](COCC([O-])=O)1))[C@H](OCC([O-])=O)[C@@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](COCC([O-])=O)[C@@H]([R1])[C@H](O)[C@@H](O)2))[C@H](OCC([O-])=O)[C@@H](O)3))4)"
"CMP" "CMP" ["5'-cytidylic acid", "cytidine 5'-monophosphate", "cytidylate", "cytidylic acid", "cytidine-P", "cytidine-monophosphate", "cytidine-phosphate", "cytidine 5'-phosphate", "cytosine ribotide"] "C9H12N3O8P" 321.183 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CMP-GROUP" "CMP group" [] "C9H13N3O8P" 322.191 -1 "C(OP(=O)([O-])O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CMP-KDO" "CMP-3-deoxy-β-D-manno-octulosonate" ["CMP-2-dehydro-3-deoxy-D-octonate", "CMP-β-Kdo", "CMP-ketodeoxyoctonate"] "C17H24N3O15P" 541.361 -2 "C(O)[C@@H](O)[C@H]3(O[C@@](OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])(C([O-])=O)C[C@H]([C@H]3O)O)"
"CMP-SUGARS" "a CMP-sugar" [] null null 0 null
"CO+2" "Co²⁺" ["Co⁺⁺", "cobalt(II)", "Co^II"] "Co" 58.93 2 "[Co+2]"
"CO-A" "coenzyme A" ["CoA", "Co-A-SH", "HS-CoA"] "C21H32N7O16P3S" 763.502 -4 "CC(C)(COP([O-])(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP([O-])(=O)[O-])3))(=O)[O-])[C@@H](O)C(=O)NCCC(=O)NCCS"
"Co-a-adenyl-cobamide" "a Coα-[α-(aden-7-yl)]-cobamide" ["a pseudocobalamin", "adeninylcobamide", "pCbl"] null null 0 "C[C@@H]4(OP([O-])(=O)O[C@H]1([C@@H](O)[C@H](O[C@H](CO)1)n3(c2(c(N)ncnc2[n+](c3)[Co-3]79%10([N+]%12(/[C@]5(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C(\C(/C)=C%11([C@@](CC(=O)N)([C@H](CCC(N)=O)C(\C=C8(C(C)(C)[C@H](CCC(N)=O)C(\C(/C)=C6([C@@](CCC(NC4)=O)([C@@H](CC(N)=O)[C@H]5N67)C))=[N+]8\9))=[N+]%10%11)C))=%12)))([R])))))"
"CO3" "carbonate" ["CO₃"] "CO3" 60.009 -2 "C([O-])(=O)[O-]"
"COA-GROUP" "a coenzyme-A group" [] "C21H32N7O16P3S" 763.502 -4 "CC(C)(COP(OP([O-])(OC[C@@H]1([C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))=O)([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS"
"COB-I-ALAMIN" "cob(I)alamin" ["cobalamin", "B12s"] "C62H88N13O14PCo" 1329.36 -1 "Cc%10(c(C)cc9(n8([C@H]%12(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]%11([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C7(\C(/C)=C4([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-4]([N+]\2=3)([N+]4=5)([N+]\6=7)[n+](c8)c9c%10)%11)))))))))[C@@H](O)%12))))"
"Cobalamins" "a Coα-[α-(5,6-dimethylbenzimidazolyl)]-cobamide" ["a cobalamin"] null null 0 null
"Cobalt-corrinoid-hexaamides" "a cobalt-corrinoid hexaamide" [] null null 0 null
"Cobamide-Lower-Ligand-Ribotides" "a cobamide lower ligand ribotide" [] null null 0 null
"Cobamide-Lower-Ligands" "a cobamide lower ligand" [] null null 0 null
"Cobamide-phosphate" "a cobamide phosphate" [] null null 0 null
"Cobamide-Upper-Ligands" "a cobamide upper ligand" [] null null 0 null
"Cobamides" "a cobamide" [] null null 0 "C[C@H]1(OP(O[a cobamide lower ligand ribotide][Co-2]467([N+]9(/[C@]2(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C(\C(/C)=C8([C@@](CC(=O)N)([C@H](CCC(N)=O)C(\C=C5(C(C)(C)[C@H](CCC(N)=O)C(\C(/C)=C3([C@](CCC(NC1)=O)([C@@H](CC(N)=O)[C@H]2N34)C))=[N+]5\6))=[N+]78)C))=9)))([a cobamide upper ligand]))(=O)[O-])"
"COBINAMIDE" "cob(I)inamide" ["Cbi(I)"] "C48H72N11O8Co" 990.096 0 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3]([N+]\2=3)([N+]4=5)[N+]\6=7)8))))))))"
"Coelenteramides" "a coelenteramide" [] null null 0 "C([R2])c3(c(NC(=O)Cc1(ccc([R1])cc1))ncc(c2(ccc([R3])cc2))n3)"
"Coelenterazin-dioxetanone" "a coelenterazine dioxetanone" [] null null 0 "C([R2])c4(c(NC1(OOC(=O)1)Cc2(ccc([R1])cc2))ncc(c3(ccc([R3])cc3))n4)"
"Coelenterazines" "a coelenterazine" [] null null 0 "C([R2])c3(c2(nc(Cc1(ccc([R1])cc1))c(=O)n2cc([nH]3)c4(ccc([R3])cc4)))"
"COFORMYCIN" "coformycin" [] "C11H17N4O5" 285.279 1 "C3(N\C=[NH+]/c2(c(ncn([C@H]1([C@H](O)[C@@H]([C@@H](CO)O1)O))2)[C@H](O)3))"
"Colanic-Acid-PP-Und" "colanic acid (E. coli K-12) attached to lipid anchor" [] null null -8 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]%21(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%20(O[C@@H](C)[C@@H](O[C@@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O[C@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H]2([C@H](O[C@](C)(C([O-])=O)OC2)[C@H](O)[C@@H](O)3)))[C@H](O)[C@@H](O)4))[C@@H](OC(=O)C)5))O[C@@H]%19(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%18(O[C@@H](C)[C@@H](O[C@@H]6(O[C@H]([C@H]([C@H]([C@@H]6O)O[C@H]%10(O[C@H](CO)[C@H](O)[C@H](O[C@@H]9(O[C@H](C(=O)[O-])[C@@H](O[C@H]8(O[C@H]7([C@H](O[C@](C)(C([O-])=O)OC7)[C@H](O)[C@@H](O)8)))[C@H](O)[C@@H](O)9))[C@@H](OC(=O)C)%10))O[C@@H]%17(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%16(O[C@@H](C)[C@@H](O[C@@H]%11(O[C@H]([C@H]([C@H]([C@@H]%11O)O[C@H]%15(O[C@H](CO)[C@H](O)[C@H](O[C@@H]%14(O[C@H](C(=O)[O-])[C@@H](O[C@H]%13(O[C@H]%12([C@H](O[C@](C)(C([O-])=O)OC%12)[C@H](O)[C@@H](O)%13)))[C@H](O)[C@@H](O)%14))[C@@H](OC(=O)C)%15))O[R])C))[C@@H](OC(=O)C)[C@H](O)%16))[C@@H](O)%17))C))[C@@H](OC(=O)C)[C@H](O)%18))[C@@H](O)%19))C))[C@@H](OC(=O)C)[C@H](O)%20))[C@@H](O)%21))([O-])=O"
"Compound-0" "compound 0" [] null null 3 "C(=O)([a protein])[C@@H](N[a protein])CS[Fe+3](OO)(N)(N)(N)N"
"Compound-I" "compound I" [] null null 4 "C(=O)([a protein])[C@@H](N[a protein])CS[Fe+4](=O)(N)(N)(N)N"
"Compound-II" "compound II" [] null null 4 "C(=O)([a protein])[C@@H](N[a protein])CS[Fe+4](O)(N)(N)(N)N"
"Compound-III" "compound III" [] null null 3 "C(=O)([a protein])[C@@H](N[a protein])CS[Fe+3](OO)(N)(N)(N)N"
"Compound-With-Gamma-Glutamyl" "a compound with γ-glutamate" [] null null -1 "C(C([R2])=O)CC(C([O-])=O)N[R1]"
"Compounds-Holder-Class" "a nonspecific small molecule" [] null null 0 null
"Compounds-With-SNFG-Structures" "an entity with an SNFG structure" [] null null 0 null
"Coniferonoyl-Lipid" "a [glycerolipid]-coniferonate" ["a [glycerolipid]-(5Z,9Z,12Z,18Z)-octadecatetra-5,9,12,15-enoate", "a [glycerolipid]-coniferonoic acid", "a coniferonoyl-[glycerolipid]"] null null 0 "CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC(=O)[a glycerolipid]"
"COPROPORPHYRINOGEN_III" "coproporphyrinogen III" [] "C36H40N4O8" 656.734 -4 "Cc1(c2(Cc5(c(C)c(CCC([O-])=O)c(Cc4(c(CCC([O-])=O)c(C)c(Cc3(c(CCC(=O)[O-])c(C)c(Cc(c(CCC([O-])=O)1)[nH]2)[nH]3))[nH]4))[nH]5)))"
"COPROPORPHYRIN_III" "coproporphyrin III" [] "C36H34N4O8" 650.687 -4 "Cc3(c4(\C=C5(C(/C)=C(CCC([O-])=O)/C(\C=c1(c(CCC([O-])=O)c(C)c(\[nH]1)=C\C2(\C(/CCC(=O)[O-])=C(C)/C(/N=2)=C/c(c(CCC([O-])=O)3)[nH]4)))=N\5)))"
"Core-Protein-L-Ser-Xyl" "a 3-O-(β-D-xylosyl)-L-seryl-[protein]" ["protein O-D-xyloside", "a core protein L-serine-β-D-xylose", "D-xylosylprotein", "O-β-D-xylosyl-[core protein]"] null null 0 "C([a protein])(=O)[C@@H](N[a protein])CO[C@@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1)"
"Core1" "core 1" ["β-D-galactosyl-1,3-N-acetyl-α-D-galactosaminyl-R", "glycoprotein D-galactosyl-1,3-N-acetyl-α-D-galactosamine", "β-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R", "β-D-galactosyl-(1→3)-N-acetyl-α-D-galactosaminyl-L-seryl/L-threonyl-[protein]", "T antigen"] null null 0 "CC(=O)N[C@@H]2([C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@@H](CO)O[C@@H]2OC([R])[C@@H](C(=O)[a protein])N[a protein])"
"Corphins" "a corphin" [] "C20H18N4" null 0 "C4(\CC3(/C=C5(CCC(/C=c1(ccc(\[nH]1)=C\C2(/CCC(\N=2)=C\C(\N=3)=4)))=N\5)))"
"Corrinoids" "a corrinoid" [] null null 0 null
"Corrins" "a corrin" ["corrinoid"] null null 0 "C1(C3(\N=C(C([R])([R])1)C(/[R])=C2(C([R])([R])C([R])([R])C([R])(N2)C5([R])(C([R])([R])C(C(C(/[R])=C4(C([R])([R])C(C(C(/[R])=3)=N4)([R])[R]))=N5)([R])[R]))))([R])([R])"
"CORTISOL" "cortisol" ["11β-cortisol", "hydrocortisone"] "C21H30O5" 362.465 0 "C[C@@]34([C@H]2([C@@H](O)C[C@@]1(C)([C@@H](CC[C@@](C(=O)CO)(O)1)[C@@H]2CCC/3=C\C(=O)CC4)))"
"Coumarins" "a coumarin" ["a 1,2-benzopyrone"] "C9H6O2" 146.145 0 "c2(ccc1(OC(=O)\C=C/c1c2))"
"CPD-10016" "tacrolimus" ["FK-506", "Prograf", "Advagraf", "Fujimycin", "Protopic", "Protopy", "LCP-Tacro", "Ambap5429", "BSPBio-001279"] "C44H69NO12" 804.029 0 "C=CC[C@@H]2(/C=C(C)/C[C@@H](C[C@H](OC)[C@@H]4([C@@H](OC)C[C@@H](C)[C@](O)(C(C(=O)N3([C@H](C(=O)O[C@H](C(\C)=C/C1(CC[C@@H](O)[C@H](OC)C1))[C@H](C)[C@@H](O)CC2=O)CCCC3))=O)O4))C)"
"CPD-10071" "(5R)-6-hydroxy-5-isopropenyl-2-methylhexanoate" [] "C10H17O3" 185.242 -1 "C=C(C)[C@H](CCC(C)C(=O)[O-])CO"
"CPD-10072" "(5S)-6-hydroxy-5-isopropenyl-2-methylhexanoate" [] "C10H17O3" 185.242 -1 "C=C(C)[C@@H](CCC(C)C(=O)[O-])CO"
"CPD-10129" "3'-deoxyadenosine" ["cordycepin"] "C10H13N5O3" 251.244 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)C3)"
"CPD-10145" "ferricyanide" ["ferric hexacyanide", "hexacyanoferrate III", "hexacyanoferrate(3-)", "hexacyanoferrate(III)"] "C6N6Fe" 211.953 -3 "C(#N)[Fe-3](C#N)(C#N)(C#N)(C#N)C#N"
"CPD-10156" "a N-acetyl-D-glucosaminyl-polyepetide" [] null null 0 null
"CPD-10204" "norfuraneol" ["4-hydroxy-5-methyl-3(2H)-furanone", "HMF (ambiguous)"] "C5H6O3" 114.101 0 "CC1(/OCC(=O)C(/O)=1)"
"CPD-10205" "4-hydroxy-5-methyl-2-methylene-3(2H)-furanone" ["HMMF", "(2E)-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone"] "C6H6O3" 126.112 0 "C=c1(c(=O)c(O)c(C)o1)"
"CPD-10206" "(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone" ["EDHMF"] "C7H8O3" 140.138 0 "C/C=c1(c(=O)c(O)c(C)o1)"
"CPD-10208" "(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone" ["BDHMF"] "C9H12O3" 168.192 0 "CCC/C=c1(c(=O)c(O)c(C)o1)"
"CPD-10246" "sulfoacetate" ["2-sulfonatoacetate"] "C2H2O5S" 138.095 -2 "C([O-])(=O)CS(=O)(=O)[O-]"
"CPD-10247" "6-sulfo-D-quinovose" ["sulphoquinovose", "6-deoxy-6-sulfoglucose", "6-deoxy-6-sulfo-D-glucopyranose", "sulfoquinovose", "D-sulfoquinovose"] "C6H11O8S" 243.208 -1 "C([C@H]1(OC(O)[C@H](O)[C@@H](O)[C@H](O)1))S(=O)(=O)[O-]"
"CPD-10260" "3-oxooctadecanoyl-CoA" ["3-oxoo-stearoyl-CoA"] "C39H64N7O18P3S" 1043.952 -4 "CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD-10262" "(2E)-octadec-2-enoyl-CoA" ["trans-2,3-dihydro-stearenoyl-CoA", "trans-octadec-2-enoyl-CoA"] "C39H64N7O17P3S" 1027.953 -4 "CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD-10267" "decanoyl-CoA" [] "C31H50N7O17P3S" 917.754 -4 "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-10269" "palmitoleoyl-CoA" ["16:1-delta9-CoA", "9z-hexadecenoyl-CoA", "cis-9-hexadecenoyl-CoA", "palmitoleoyl coenzyme A", "(9Z)-hexadec-9-enoyl-CoA"] "C37H60N7O17P3S" 999.899 -4 "CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-10284" "3-oxomyristoyl-CoA" ["3-oxotetradecanoyl-CoA"] "C35H56N7O18P3S" 987.845 -4 "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-10303" "D-allothreonine" [] "C4H9NO3" 119.12 0 "C[C@@H](O)[C@@H]([NH3+])C([O-])=O"
"CPD-10322" "N,N'-dicyclohexylcarbodiimide" ["carbodicyclohexylimide", "dicyclohexylcarbodiimide", "1,3-dicyclohexylcarbodiimide"] "C13H22N2" 206.33 0 "C(=NC1(CCCCC1))=NC2(CCCCC2)"
"CPD-10324" "amiloride" ["Amipramidin", "Guanamprazin", "Amipramizid", "Guanamprazine", "Amipramizide", "Midamor"] "C6H8N7OCl" 229.628 0 "c1(N)(nc(N)c(C(=O)NC(N)=N)nc(Cl)1)"
"CPD-10329" "α-L-fucopyranose" ["α-L-fucose"] "C6H12O5" 164.158 0 "C[C@@H]1(O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O)"
"CPD-10330" "α-D-ribofuranose" ["α D-ribose"] "C5H10O5" 150.131 0 "C(O)[C@@H]1([C@H]([C@H]([C@@H](O)O1)O)O)"
"CPD-10359" "a (2R,3S)-flavan-3-ol" ["a 2,3-trans-flavan-3-ol"] null null 0 "c3(c([R2])c([R1])c([C@H]2(Oc1(c([R9])c(c([R7])c(c1C[C@@H]2O)[R6])[R8])))c([R5])c([R4])3)[R3]"
"CPD-10363" "a 1,2-diacyl-3-O-[β-D-galactosyl-(1→6)-β-D-galactosyl]-sn-glycerol" ["a (β-D-galactosyl-(1->6)-β-D-galactosyl)-1,2-diacyl-sn-glycerol", "an β-D-galactosyl-β-D-galactosyldiacylglycerol", "DGDG", "a β,β digalactosyldiacylglycerol"] null null 0 "C(O)[C@H]1(O[C@H]([C@H](O)[C@@H](O)[C@@H](O)1)OC[C@H]2(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@@H](O)2))"
"CPD-10364" "a trigalactosyldiacylglycerol" ["a (β-D-galactosyl-(1->6)-β-D-galactosyl-(1->6)-β-D-galactosyl)-1,2-diacyl-sn-glycerol", "TGDG", "1,2-Diacyl-3-O-(beta-D-galactosyl(1->6)-O-beta-D-galactosyl(1->6)-O-beta-D-galactosyl)-sn-glycerol"] null null 0 "C(O)[C@H]1(O[C@H]([C@H](O)[C@@H](O)[C@@H](O)1)OC[C@H]2(O[C@H]([C@H](O)[C@@H](O)[C@@H](O)2)OC[C@H]3(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@@H](O)3)))"
"CPD-10414" "a (2R,3R)-flavan-3-ol" ["a 2,3-cis-flavan-3-ol"] null null 0 "c3(c([R2])c([R1])c([C@H]2(Oc1(c([R9])c(c([R7])c(c1C[C@H]2O)[R6])[R8])))c([R5])c([R4])3)[R3]"
"CPD-10427" "4-aminobenzenesulfonate" ["sulfanilate", "p-amino benzene sulfonate", "4-Aminobenzenesulfonic acid", "Sulfanilic acid", "p-Aminobenzenesulfonic acid"] "C6H6NO3S" 172.178 -1 "c1(c(N)ccc(S(=O)(=O)[O-])c1)"
"CPD-10434" "ethanesulfonate" [] "C2H5O3S" 109.12 -1 "CCS(=O)(=O)[O-]"
"CPD-10435" "1-propanesulfonate" ["1-propanesulfonic acid", "propane-1-sulfonate"] "C3H7O3S" 123.146 -1 "CCCS([O-])(=O)=O"
"CPD-10463" "an α-D-aldosyl-β-D-fructoside" [] null null 0 "C([R])[C@@]1(O)(O[C@H](CO)[C@@H](O)[C@H](O)1)"
"CPD-10464" "an α 2,8-linked polysialic acid" ["α-2,8-Linked polymer of sialic acid", "an α 2,8-linked polymer of sialate"] null null -4 "CC(=O)N[C@@H]4([C@@H](O)C[C@](O[R2])(C(=O)[O-])O[C@@H]([C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O[C@@]1(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O[R1])CO)O1)(C(=O)[O-]))CO)O2)(C(=O)[O-]))O3)(C(=O)[O-]))4)"
"CPD-10465" "an α 2,8-linked polysialic acid acetylated at O-7" [] null null -4 "CC(=O)N[C@@H]4([C@@H](O)C[C@](O[R2])(C(=O)[O-])O[C@@H]([C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O[C@@]1(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](OC(=O)C)[C@H](O[R1])CO)O1)(C(=O)[O-]))CO)O2)(C(=O)[O-]))O3)(C(=O)[O-]))4)"
"CPD-10543" "α-D-quinovopyranose" ["α-D-quinovose", "6-deoxy-α-D-glucose"] "C6H12O5" 164.158 0 "C[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)O1)"
"CPD-10551" "(2S)-2-hydroxy-3,4-dioxopentyl phosphate" ["(4S)-4-hydroxy-2,3-pentanedione 5-phosphate", "(4S)-4-hydroxy-5-phosphooxypentane-2,3-dione"] "C5H7O7P" 210.08 -2 "CC(C([C@H](COP([O-])(=O)[O-])O)=O)=O"
"CPD-10572" "a fluorobenzoate" [] null null 0 null
"CPD-1062" "an N-acyl-D-glucosamine 6-phosphate" [] null null -2 "C([R])(=O)N[C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)COP(=O)([O-])[O-])O)"
"CPD-1063" "S-methyl-5-thio-D-ribulose 1-phosphate" ["5-methylthio-5-deoxy-D-ribulose 1-phosphate", "1-phosphomethylthioribulose", "methylthioribulose 1-phosphate", "MTRu-1-P", "1PMT-ribulose", "1-phospho-5-S-methylthioribulose", "5-(methylthio)ribulose 1-phosphate"] "C6H11O7PS" 258.182 -2 "CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])(=O)[O-]"
"CPD-1066" "2,5-diaminohexanoate" [] "C6H15N2O2" 147.197 1 "CC(CCC(C(=O)[O-])[NH3+])[NH3+]"
"CPD-10685" "a 3-O-β-D-galactosyl-N-acetyl-α-D-galactosaminyl-L-serine-[protein]" ["a [protein]-(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl--D-galactopyranosyloxy)-2-aminopropanoic acid", "a [protein]-O-(3-O-D-galactosyl-N-acetyl-β-D-galactosaminyl)-L-serine", "D-galactosyl-3-(N-acetyl-α-D-galactosaminyl)-L-serine -[protein]"] null null 0 "CC(=O)N[C@@H]2([C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](C(=O)[a protein])N[a protein])"
"CPD-10715" "carbonyl cyanide p-trifluoromethoxyphenylhydrazone" ["FCCP"] "C10H7N4OF3" 256.187 0 "C(#N)C(C#N)NNc1(ccc(OC(F)(F)F)cc1)"
"CPD-10723" "α-D-fructofuranose" [] "C6H12O6" 180.157 0 "C(O)[C@H]1(O[C@@](O)(CO)[C@H]([C@@H]1O)O)"
"CPD-10725" "α-D-fructopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-10726" "β-D-fructopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-10773" "(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one" ["(R)-DHMF"] "C5H8O4" 132.116 0 "C[C@@]1(O)(OC[C@H](O)C(=O)1)"
"CPD-10774" "autoinducer 2" ["(R)-THMF", "AI-2", "(2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran"] "C5H10O5" 150.131 0 "C[C@@]1(O)(OC[C@H](O)[C@@](O)(O)1)"
"CPD-10775" "(2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one" ["Pro-AI-2 (vibrio)", "(S)-DHMF"] "C5H8O4" 132.116 0 "C[C@]1(O)(OC[C@H](O)C(=O)1)"
"CPD-10776" "(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran" ["AI-2 precursor", "(S)-THMF", "Pro-AI-2 (vibrio)"] "C5H10O5" 150.131 0 "C[C@]1(O)(OC[C@H](O)[C@@](O)(O)1)"
"CPD-10796" "2,3-dihydroxy-trans-cinnamate" ["2,3-dihydroxycinnamic acid", "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate"] "C9H7O4" 179.152 -1 "C(/C=C/c1(c(O)c(O)ccc1))(=O)[O-]"
"CPD-10797" "3-hydroxycinnamate" ["trans-3-hydroxycinnamate", "m-coumarate", "m-coumaric acid", "trans-3-coumarate", "3-hydroxycinnamic acid", "(2E)-3-(3-hydroxyphenyl)prop-2-enoate", "3-coumarate", "3-hydroxy-trans-cinnamate (incorrect)"] "C9H7O3" 163.152 -1 "C(/C=C/c1(cccc(O)c1))(=O)[O-]"
"CPD-108" "4-methylphenol" ["4-hydroxytoluene", "p-hydroxytoluene", "4-cresol", "p-cresol"] "C7H8O" 108.14 0 "Cc1(ccc(cc1)O)"
"CPD-10814" "glycyl-L-proline" ["Gly-L-Pro", "Gly-Pro"] "C7H12N2O3" 172.183 0 "C1(N(C(=O)C[NH3+])[C@@H](CC1)C(=O)[O-])"
"CPD-10835" "4-aminobenzylamine" ["4-aminoaniline", "p-phenylenediamine"] "C6H8N2" 108.143 0 "c1(cc(N)ccc(N)1)"
"CPD-1084" "perillyl aldehyde" ["perillaldehyde"] "C10H14O" 150.22 0 "C=C(C1(CCC(/C=O)=C\C1))C"
"CPD-1086" "5-amino-6-(5-phospho-D-ribitylamino)uracil" ["5-amino-6-(5'-phosphoribitylamino)uracil", "5-amino-6-(5-phosphoribitylamino)uracil", "5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate"] "C9H15N4O9P" 354.213 -2 "C(Nc1([nH]c([nH]c(=O)c(N)1)=O))[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]"
"CPD-1091" "(S)-ureidoglycolate" ["(-)-ureidoglycolate", "ureidoglycolate", "(S)-(-)-ureidoglycolate", "(2S)-(carbamoylamino)(hydroxy)acetate"] "C3H5N2O4" 133.083 -1 "[C@@H](O)(C([O-])=O)NC(N)=O"
"CPD-1093" "1-deoxy-D-xylulose" ["1-deoxy-xylulose"] "C5H10O4" 134.132 0 "CC(=O)[C@@H](O)[C@H](O)CO"
"CPD-1094" "5-methyl-dCTP" ["5-methyldeoxycytidine triphosphate", "5-methyl-2'-deoxycytidine-5'-triphosphate", "5-methyl deoxycytidine-5'-triphosphate", "cytidine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-methyl-", "[[[5-[(4-amino-5-methyl-2-oxo-1H-pyrimidin-1-yl)]-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxyphosphonic acid"] "C10H14N3O13P3" 477.154 -4 "Cc1(c(N)nc(n(c1)[C@H]2(C[C@@H]([C@@H](COP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])O2)O))=O)"
"CPD-1099" "raffinose" ["melitose", "melitriose", "gossypose", "6G-α-D-galactosylsucrose", "(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol", "α-D-Galp-(1->6)-α-D-Glcp-(1->2)-β-D-Fruf", "α-D-galactopyranosyl-(1->6)-α-D-glucopyranosyl-(1->2)-β-D-fructofuranoside", "D-raffinose"] "C18H32O16" 504.441 0 "C(O)[C@H]3(O[C@](O[C@H]2(O[C@H](CO[C@@H]1([C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O))[C@@H](O)[C@H](O)[C@@H](O)2))(CO)[C@H]([C@@H]3O)O)"
"CPD-110" "salicylate" ["salicylic acid", "o-hydroxybenzoic acid", "2-hydroxybenzoic acid", "SA", "2-HBA", "2-hydroxybenzoate", "o-hydroxybenzoate"] "C7H5O3" 137.115 -1 "C(c1(ccccc1O))([O-])=O"
"CPD-1100" "a ganglioside GM2" ["an N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-β-D-glucosyl-N-acylsphingosine", "a 1-O-[O-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)-O-[N-acetyl-α-neuraminyl-(2→3)]-O-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl]-ceramide", "a Tay-Sachs ganglioside", "an N-acetyl-β-D-galactosaminyl-(1→4)-[N-acetyl-α-neuraminyl)-(2→3)]-β-D-galactosyl-(1→4)-β-D-glucosyl-N-acylsphingosine", "II³Neu5AcGg₃Cer", "GalNAcβ1,4[Neu5Acα(2,3)]Galβ(1,4)Glcβ1Cer"] null null -1 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC([R])=O)CO[C@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]3(O[C@H](CO)[C@H](O[C@@H]2(O[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)2)CO))[C@@H]([C@@H](O)3)O[C@@]4(C([O-])=O)(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)))"
"CPD-1101" "a lactotriaosylceramide" ["an N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)ceramide", "an N-acetyl-β-D-glucosaminyl-(1-3)-β-D-galactosyl-(1-4)-β-D-glucosyl-(1↔1)-ceramide", "an N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-β-D-glucosyl-(1↔1)-ceramide", "Lc3Cer"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)2)O))[C@@H](O)3)))NC(=O)[R]"
"CPD-1106" "(2-aminoethyl)phosphonate" ["(2-aminoethane)phosphonate", "ciliatine", "2-aminoethylphosphonate", "2-AEPn", "2-aminoethylphosphonic acid", "phosphonoethylamine"] "C2H8NO3P" 125.064 0 "C(CP([O-])(O)=O)[NH3+]"
"CPD-1107" "D-myo-inositol 1,3,4,5,6-pentakisphosphate" ["1D-myo-inositol 1,3,4,5,6-pentakisphosphate", "inositol 1,3,4,5,6-pentakisphosphate", "I(1,3,4,5,6)P₅"] "C6H7O21P5" 569.977 -10 "[C@@H]1(O)([C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])1)"
"CPD-1108" "a 1-phosphatidyl-1D-myo-inositol 4-phosphate" ["phosphatidylinositol-4-phosphate", "PtdIns4P"] null null -3 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"CPD-1109" "an N-acyl-D-mannosamine" [] null null 0 "C(N[C@@H]1(C(O[C@@H]([C@H]([C@@H]1O)O)CO)O))([R])=O"
"CPD-111" "3-methylcatechol" ["2,3-dihydroxytoluene"] "C7H8O2" 124.139 0 "Cc1(cccc(c1O)O)"
"CPD-1114" "D-arabinonate" ["D-arabinonic acid"] "C5H9O6" 165.122 -1 "C(=O)([O-])[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD-1119" "an N-acyl-neuraminate" [] null null -1 "C(O)[C@@H](O)[C@@H](O)[C@H]1([C@H](NC(=O)[R])[C@@H](O)CC(C(=O)[O-])(O)O1)"
"CPD-11209" "guanosine 5'-monophosphomorpholidate" ["GMP-MOR"] "C14H20N6O8P" 431.321 -1 "C1(COCCN1P([O-])(=O)OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(=O)[nH]c(N)n3)))[C@H](O)[C@H](O)4))"
"CPD-11244" "an unsaturated pectate oligosaccharide" ["a pectate oligosaccharide with 4-(4-deoxy-α-D-galact-4-enuronosyl)-D-galacturonate end", "Δ4,5-unsaturated polygalacturonate"] null null -3 "C1(\[C@@H]([C@H]([C@H](OC(/C([O-])=O)=1)O[C@H]3([C@@H](C(=O)[O-])O[C@H](O[C@H]2([C@@H](C(=O)[O-])O[C@H](O[R])[C@@H]([C@H]2O)O))[C@@H]([C@H]3O)O))O)O)"
"CPD-1125" "(R)-amygdalin" ["(R)-amygdaloside", "(R)-laenitrile", "amygdalin", "(R)-α-((6-O-β-D-glucopyranosyl-β-D- glucopyranosyl)oxy)benzeneacetonitrile", "D(-)-mandelonitrile-β-D-gentiobioside", "D-amygdalin", "D-mandelonitrile-β-D-glucosido-6-β-D-glucoside", "vitamin B17", "mandelonitrile-β-gentiobioside"] "C20H27NO11" 457.433 0 "c3(ccc([C@@H](O[C@@H]2(O[C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@H](O)[C@@H](O)2))C#N)cc3)"
"CPD-11256" "an 11-hydroxyjasmonate sulfate" ["an 11-OHJA sulfate", "an 11-hydroxyjasmonic acid sulfate", "an 11-SO4-hydroxy-JA", "an 11-hydroxy-JA-sulfate"] "C12H16O7S" 304.314 -2 "CC(OS(=O)(=O)[O-])\C=C/CC1(C(=O)CCC1CC([O-])=O)"
"CPD-11281" "S-sulfanylglutathione" ["glutathione-sulfide", "glutathione persulfide"] "C10H16N3O6S2" 338.373 -1 "C(SS)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-11285" "sulfathiazole" ["Neostrepsan", "Norsulfasol", "Norsulfazole"] "C9H9N3O2S2" 255.309 0 "c1(sccn1)NS(=O)(=O)c2(ccc(cc2)N)"
"CPD-1136" "(Z)-2-methylaconitate" ["(Z)-but-2-ene-1,2,3-tricarboxylate", "2-methyl-cis-aconitate", "cis-2-methylaconitate"] "C7H5O6" 185.113 -3 "CC(\C([O-])=O)=C(CC([O-])=O)\C([O-])=O"
"CPD-11391" "α-curcumene" ["1-(1,5-dimethyl-4-hexenyl)-4-methylbenzene", "2-methyl-6-p-tolyl-2-heptene"] "C15H22" 202.339 0 "CC(C)=CCCC(C)c1(ccc(C)cc1)"
"CPD-1142" "salicin" ["salicoside", "2-(hydroxymethyl)-phenyl-β-D-glucopyranoside", "D(-)-salicin"] "C13H18O7" 286.281 0 "C(O)c1(c(cccc1)O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))"
"CPD-11426" "aphidicolin" [] "C20H34O4" 338.486 0 "C[C@]4([C@H](O)CC[C@@]3(C)([C@H](CC[C@H]1(C[C@@H]2([C@](CO)(O)CCC1(C2)3)))4))(CO)"
"CPD-11434" "a sulfoxide" [] null null 0 "[R1]S(=O)[R2]"
"CPD-11444" "uroporphyrinogen-I" ["uroporphyrinogen I"] "C40H36N4O16" 828.742 -8 "C(=O)([O-])CCc5(c4([nH]c(Cc1([nH]c(c(CC([O-])=O)c(CCC(=O)[O-])1)Cc2([nH]c(c(c(CCC(=O)[O-])2)CC(=O)[O-])Cc3(c(CCC([O-])=O)c(CC(=O)[O-])c([nH]3)C4))))c(CC(=O)[O-])5))"
"CPD-11452" "a myxoxanthophyll" [] null null 0 "CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O[a sugar])C(O)(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(\C(C)(C)CC(O)CC(/C)=1)"
"CPD-11455" "oscillaxanthin" [] "C52H76O14" 925.164 0 "CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](OC1([C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O1))C(O)(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](OC2(O[C@@H](CO)[C@H](O)[C@@H](O)[C@H](O)2))C(O)(C)C"
"CPD-11473" "astaxanthin" [] "C40H52O4" 596.848 0 "CC(/C=C/C=C(C)/C=C/C1(/C(CC(C(C(/C)=1)=O)O)(C)C))=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2(\C(CC(C(C(/C)=2)=O)O)(C)C)"
"CPD-11500" "a [protein] 4-carboxy-L-glutamate" ["peptidyl 4-carboxyglutamate"] null null -2 "C(=O)([O-])C(C(=O)[O-])C[C@@H](C([a protein])=O)N[a protein]"
"CPD-11501" "a K vitamin" ["a vitamin K"] null null 0 "Cc2(c([R])c(c1(ccccc1c2=O))=O)"
"CPD-11512" "a (2R,3S,4S)-leucoanthocyanidin" ["a flavan-3,4 -diol"] null null 0 "c1([R3])(c([R2])c([R1])c(c([R5])c([R4])1)[C@@H]2([C@@H](O)[C@@H](O)c3(c(O2)c([R9])c([R8])c([R7])c([R6])3)))"
"CPD-11551" "L-aspartate β-hydroxamate" ["β-L-aspartylhydroxamate"] "C4H8N2O4" 148.118 0 "C(=O)([O-])[C@@H]([NH3+])CC(NO)=O"
"CPD-11592" "2-(methylsulfanyl)-N⁶-prenyladenosine³⁷ in tRNA" ["tRNA-(2-methylsulfanyl-N⁶-dimethylallyladenosine³⁷)", "a tRNA containing 2-methylsulfanyl-N⁶-dimethylallyladenosine³⁷", "2-methylthio-N⁶-dimethylallyladenosine³⁷ in tRNA", "ms²i⁶A₃₇", "tRNA 2-(methylsulfanyl)-N⁶-isopentenyl adenosine³⁷", "2-(methylsulfanyl)-N⁶-dimethylallyladenosine³⁷ in tRNA", "N⁶-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine³⁷ in tRNA"] null null -2 "CC(C)=CCNc1(nc(SC)nc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"CPD-11593" "2-(methylsulfanyl)-N⁶-[(2Z)-5-hydroxy-3-methylbut-2-en-1-yl]-adenosine³⁷ in tRNA" ["2-methylthio-cis-ribozeatin", "ms²io⁶A₃₇", "2-(methylsulfanyl)-6-(5-hydroxydimethylallyl)-adenosine³⁷ in tRNA", "2-(methylsulfanyl)-N⁶-(5-hydroxydimethylallyl)-adenosine³⁷ in tRNA"] null null -2 "CC(\CO)=C\CNc1(nc(SC)nc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"CPD-1162" "arbutin 6-phosphate" ["arbutin-6-p", "arbutin-6P"] "C12H15O10P" 350.218 -2 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](Oc1(ccc(O)cc1))[C@H](O)[C@@H](O)[C@H](O)2)"
"CPD-11620" "(S)-piperidine-2-carboxamide" [] "C6H13N2O" 129.181 1 "C1(CCC[C@@H](C(N)=O)[NH2+]1)"
"CPD-11626" "(R,S)-piperidine-3-carboxamide" [] "C6H12N2O" 128.174 0 "C1(CCC(C(N)=O)CN1)"
"CPD-11627" "(S)-nipecotate" ["(3S)-nipecotate", "(S)-nipecotic acid", "(S)-piperidine-3-carboxylic acid", "(3S)-piperidine-3-carboxylate", "(S)-piperidine-3-carboxylate", "(+)-nipecotate", "(+)-hexahydronicotinic acid"] "C6H11NO2" 129.158 0 "C1(CC[C@H](C([O-])=O)C[NH2+]1)"
"CPD-11631" "(R,S)-piperazine-2-tert-butylcarboxamide" [] "C9H19N3O" 185.269 0 "CC(C)(C)NC(=O)C1(CNCCN1)"
"CPD-11633" "(R,S)-piperazine-2-carboxamide" [] "C5H11N3O" 129.161 0 "C1(NC(C(N)=O)CNC1)"
"CPD-11636" "L-alanine amide" ["L-alaninamide"] "C3H9N2O" 89.117 1 "C[C@H]([NH3+])C(=O)N"
"CPD-11643" "two adjacent thymidines in DNA" ["thymidylyl-(3'-5')-thymidylate (in DNA)"] null null -3 "Cc1(c(=O)[nH]c(n(c1)[C@@H]4(O[C@H](COP(O[C@H]3(C[C@H](n2(c(=O)[nH]c(=O)c(C)c2))O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])3))([O-])=O)[C@@H](OP([O-])(O[a deoxyribonucleic acid])=O)C4))=O)"
"CPD-11648" "N⁴-acetylcytidine" ["4-acetyl-1-(beta-D-ribofuranosyl)cytosine", "4-acetylcytidine", "acetamide, N-(1,2-dihydro-2-oxo-1-beta-D-ribofuranosyl-4-pyrimidinyl)", "acetylcytidine", "N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide"] "C11H15N3O6" 285.256 0 "CC(=O)Nc1(nc(=O)n(cc1)[C@H]2([C@@H]([C@@H]([C@@H](CO)O2)O)O))"
"CPD-11653" "7-O-[2-aminoethoxy(hydroxy)phosphoryl]-α-D-Kdo-(2→4)-α-D-Kdo-(2→6)-lipid A" ["phosphoethanolamine-Kdo2-lipid A"] "C112H202N3O42P3" 2355.744 -6 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]4([C@H]([C@H](OC[C@H]1(O[C@H](OP([O-])([O-])=O)[C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](O)1))O[C@H](CO[C@]3(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]2(C([O-])=O)(O[C@H]([C@@H](CO)OP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)C2))C3))[C@H]4OP([O-])([O-])=O)NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD-11657" "a (6-4) photoproduct (in DNA)" ["a pyrimidine-pyrimidone (6-4) photoproduct", "a pyrimidine (6-4) pyrimidone photoproduct"] null null 0 null
"CPD-11675" "ferriheme b" ["ferriprotoporphyrin IX", "Fe-protoporphyrin IX"] "C34H30N4O4Fe" 614.482 -1 "C=Cc1(c(C)c5(\C=C6(C(/C)=C(CCC(=O)[O-])/C7(\C=c8(c(CCC(=O)[O-])c(C)c2(\n([Fe-]4(n(c1\C=C3(C(/C)=C(C=C)/C(\C=2)=[N+]3/4))5)([N+]/6=7))8))))))"
"CPD-11678" "hemin" ["hemine", "protohemin"] "C34H30N4O4ClFe" 649.935 1 "C=Cc4(c2(\n5([Fe+3](Cl)n1(c(c(c(c1\C=C3(C(/C=C)=C(C)/C(\C=2)=N3))C)CCC(=O)[O-])\C=C6(C(/CCC(=O)[O-])=C(C)/C(\C=c(c4C)/5)=N6)))))"
"CPD-11708" "an N-acetyl-β-D-galactosaminyl-(1→4)-[α-N-acetylneuraminyl-(2→3)]-β-D-galactosyl-R" ["an N-acetylgalactosaminyl-N-acetylneuraminyl-α-2,3-galactosyl-β-oligosaccharide"] null null -1 "CC(=O)N[C@H]3([C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2([C@@H](O[C@@H]1(O[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)1)CO))[C@H](O[C@@H](O[R])[C@H](O)2)CO))(C([O-])=O)C[C@H](O)3)"
"CPD-11725" "homotaurine" ["3-aminopropanesulfonate", "Tramiprosate", "Alzhemed", "Cerebril", "3-aminopropanesulphonic acid", "3-aminopropanesulfonic acid"] "C3H9NO3S" 139.169 0 "C([NH3+])CCS(=O)([O-])=O"
"CPD-11763" "bisorganyltrisulfane" ["GS₃G"] "C20H32N6O12S3" 644.686 -2 "C(SSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(C(O)NCC(=O)[O-])NC(CCC(C([O-])=O)[NH3+])=O"
"CPD-11770" "7,8-dihydromonapterin" ["L-threo-7,8-dihydroneopterin"] "C9H13N5O4" 255.233 0 "C1(Nc2(nc(N)[nH]c(=O)c(/N=C1/[C@H](O)[C@@H](O)CO)2))"
"CPD-11797" "2-O-sulfonatolactate" ["2-O-sulfonatolactic acid", "2-(sulfooxy)propanoic acid", "2-(sulfooxy)propanoate"] "C3H4O6S" 168.121 -2 "CC(C(=O)[O-])OS(=O)(=O)[O-]"
"CPD-11803" "(RS)-phospho-3-sulfolactate" ["(2RS)-O-phospho-3-sulfolactate", "(2RS)-2-O-phosphonato-3-sulfonatolactate", "(RS)-phosphosulfolactate"] "C3H3O9PS" 246.085 -4 "C([O-])(=O)C(CS(=O)(=O)[O-])OP([O-])([O-])=O"
"CPD-1181" "salicin 6-phosphate" ["salicin-6P"] "C13H17O10P" 364.245 -2 "c2(cc(CO)c(O[C@@H]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)1))cc2)"
"CPD-11914" "L-digitoxose" [] "C6H12O4" 148.158 0 "C[C@H](O)[C@H](O)[C@H](O)CC=O"
"CPD-11925" "citreoviridin" [] "C23H30O6" 402.486 0 "CC(/C=C/C=C/C=C/C1(/OC(=O)/C=C(C(/C)=1)/OC))=C\[C@]2(C)(O[C@H](C)[C@](C)(O)[C@@H](O)2)"
"CPD-11926" "an oligomycin" [] null null 0 null
"CPD-11927" "a venturicidin" [] null null 0 null
"CPD-11933" "a diphospho-1D-myo-inositol pentakisphosphate" ["PP-InsP₅", "a diphosphoinositol pentakisphosphate"] "C6H6O27P7" 726.913 -13 "C1(OP([O-])(=O)[O-])(C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])(=O)OP(=O)([O-])[O-])C(OP([O-])(=O)[O-])C(OP([O-])(=O)[O-])1)"
"CPD-11984" "mono-trans,octa-cis-decaprenyl diphosphate" ["ω, mono-E,poly-Z-decaprenyl diphosphate", "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate", "ω, mono-trans,poly-cis-decaprenyl diphosphate", "ω, mono-E,octa-Z-decaprenyl diphosphate", "ω, mono-trans,octa-cis-decaprenyl diphosphate"] "C50H81O7P2" 856.133 -3 "CC(C)=CCCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP([O-])(=O)OP([O-])(=O)[O-]"
"CPD-12010" "1,2-butanediol" ["butane-1,2-diol"] "C4H10O2" 90.122 0 "CCC(CO)O"
"CPD-12013" "3-hydroxy-3-methyl-2-oxopentanoate" ["α-keto-β-hydroxy-β-methylvalerate", "2-keto-3-hydroxy-3-methylvalerate"] "C6H9O4" 145.135 -1 "CCC(O)(C)C(=O)C(=O)[O-]"
"CPD-12043" "β-D-arabinofuranose" ["β-D-arabinose"] "C5H10O5" 150.131 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)O1)"
"CPD-12044" "α-D-arabinofuranose" ["α-D-arabinose"] "C5H10O5" 150.131 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)O1)"
"CPD-12045" "α-L-arabinofuranose" ["α-L-arabinose", "α-L-Araf"] "C5H10O5" 150.131 0 "C(O)[C@H]1([C@H](O)[C@@H](O)[C@H](O)O1)"
"CPD-12046" "β-L-arabinofuranose" ["β-L-arabinose", "β-L-Araf"] "C5H10O5" 150.131 0 "C(O)[C@H]1([C@H](O)[C@@H](O)[C@@H](O)O1)"
"CPD-12047" "α-D-arabinopyranose" ["α-D-arabinose"] "C5H10O5" 150.131 0 "C1(O[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1)"
"CPD-12049" "β-D-arabinopyranose" ["β-D-arabinose"] "C5H10O5" 150.131 0 "C1(O[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1)"
"CPD-12085" "(L-cysteinyl)adenylate" ["L-cysteine-AMP", "L-cysteinyl-adenylate"] "C13H19N6O8PS" 450.362 0 "C(OP(OC(=O)[C@H](CS)[NH3+])(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-12086" "a [PchE NRPS protein]-S-salicyl-S-L-cysteine" ["[PchE]-salycilate-cysteine"] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a non-ribosomal peptide synthase])C(=O)[a non-ribosomal peptide synthase])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CSC(=O)c1(c(O)cccc1))[NH3+]"
"CPD-12092" "a [PchE NRPS protein]-(S)-L-cysteine" ["PchE-S-cysteine"] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a non-ribosomal peptide synthase])C(=O)[a non-ribosomal peptide synthase])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)[NH3+]"
"CPD-12106" "a pentaglycine cross-bridge of peptidoglycan" [] null null 0 null
"CPD-12115" "demethylmenaquinol-8" ["2-demethylmenaquinol-8", "DMKH2-8"] "C50H72O2" 705.118 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(cc(O)c2(ccccc(c(O)1)2))"
"CPD-12132" "(S)-4-amino-4,5-dihydro-2-thiophenecarboxylate" ["(S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid", "SADTA"] "C5H7NO2S" 145.176 0 "C1(SC(/C(=O)[O-])=C/[C@H]([NH3+])1)"
"CPD-12145" "tryptophan tryptophylquinone" ["TTQ"] null null 0 "C([a protein])(=O)[C@@H](N[a protein])Cc1(c[nH]c4(c1c(c3([nH]c2(c(cccc2)c(C[C@@H](C([a protein])=O)N[a protein])3)))cc(=O)c(=O)4))"
"CPD-12146" "copper-complexed cysteinyltyrosyl radical cofactor" [] null null 0 "C([a protein])(=O)[C@@H](N[a protein])Cc1(ccc(O)c(SC[C@@H](C([a protein])=O)N[a protein])c1)"
"CPD-12150" "D-leucine" [] "C6H13NO2" 131.174 0 "CC(C)C[C@@H]([NH3+])C(=O)[O-]"
"CPD-12151" "D-histidine" [] "C6H9N3O2" 155.156 0 "c1([nH]cnc1C[C@H](C(=O)[O-])[NH3+])"
"CPD-12153" "2,4,6-trinitrobenzene sulfonate" ["2,4,6-trinitrobenzene sulphonate", "picryl sulfonic acid", "picrylsulfonic Acid", "TNBS", "trinitrobenzenesulfonic Acid", "benzenesulfonic acid, 2,4,6-trinitro-", "2,4,6-trinitrobenzene-1-sulfonic acid"] "C6H2N3O9S" 292.156 -1 "c1(c(c(S([O-])(=O)=O)c(cc1[N+]([O-])=O)[N+](=O)[O-])[N+](=O)[O-])"
"CPD-12164" "indolepropanol phosphate" ["indole propanol phosphate", "indole-3-propanol phosphate", "1-(indol-3-yl)propanol 3-phosphate", "3-(1H-indol-3-yl)propyl dihydrogen phosphate", "3-(indol-3-yl)propyl phosphate"] "C11H12NO4P" 253.194 -2 "C(OP([O-])(=O)[O-])CCc1(c[nH]c2(c1cccc2))"
"CPD-12175" "(S)-3-hydroxy-isobutanoate" ["(S)-3-hydroxy-2-methylpropanoate", "(S)-3-Hydroxyisobutyric acid", "(S)-3-OH-iso-but", "(S)-3-OH-isobutyrate", "(S)-3-hydroxy-isobutyrate"] "C4H7O3" 103.097 -1 "C[C@H](C([O-])=O)CO"
"CPD-12176" "(R)-3-hydroxy-isobutanoate" ["(R)-3-hydroxy-2-methylpropanoate", "(R)-3-Hydroxyisobutyric acid", "(R)-3-OH-iso-but", "(R)-3-OH-isobutyrate", "(R)-β-hydroxy-isobutyrate", "(R)-3-hydroxy-isobutyrate"] "C4H7O3" 103.097 -1 "C[C@@H](C([O-])=O)CO"
"CPD-12179" "methylmalonate semialdehyde" ["2-methyl-3-oxopropanoate", "CH₃-malonate-semialdehyde"] "C4H5O3" 101.082 -1 "CC(C=O)C(=O)[O-]"
"CPD-12210" "aminoguanidinium" ["aminoguanidine"] "CH7N4" 75.093 1 "C(NN)(N)=[NH2+]"
"CPD-12226" "α-phellandrene" [] "C10H16" 136.236 0 "CC(C)C1(C\C=C(C)/C=C\1)"
"CPD-12245" "vancomycin" [] "C66H76N9O24Cl2" 1450.278 1 "CC(C)C[C@H](C(NC%10(C(N[C@@H](CC(N)=O)C(NC5(C(N[C@H]3(C(NC(C(NC(C(=O)[O-])c1(cc(cc(c1c2(c(ccc(c2)3)O))O)O))=O)[C@@H](c4(ccc(c(c4)Cl)Oc6(cc5cc(c6O[C@H]7([C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O[C@H]8(C[C@@](C)([C@@H]([C@H](C)O8)O)[NH3+])))Oc9(c(Cl)cc(cc9)[C@H]%10O))))O)=O))=O))=O)=O))=O)[NH2+]C"
"CPD-12251" "teicoplanin" [] null null 0 null
"CPD-12253" "(R)-2-hydroxybutanoate" ["D-2-hydroxybutyric acid", "(R)-2-hydroxybutyrate", "D-α-hydroxybutyrate", "D-2-hydroxybutyrate"] "C4H7O3" 103.097 -1 "CC[C@@H](O)C(=O)[O-]"
"CPD-12255" "D-homoserine" [] "C4H9NO3" 119.12 0 "C(CO)[C@@H]([NH3+])C([O-])=O"
"CPD-12274" "N-acetyl-β-D-glucosaminyl-(1→4)-D-glucosamine" ["4-O-(N-acetyl-β-D-glucosaminyl)-D-glucosamine", "2-(acetylamino)-4-O-(2-amino-2-deoxy-β-D-glucopyranosyl)-2-deoxy-β-D-glucopyranose", "N-monoacetylchitobiose"] "C14H27N2O10" 383.375 1 "CC(=O)N[C@@H]1([C@@H](O)[C@@H]([C@@H](CO)O[C@H]1O[C@H]2([C@H](O)[C@H](C(O)O[C@H](CO)2)[NH3+]))O)"
"CPD-12276" "butane-1,3-diol" ["1,3-butanediol", "(RS)-1,3-butandiol", "1,3 butylene glycol", "1,3-dihydroxybutane", "1-methyl-1,3-propanediol", "β-butylene glycol", "methyltrimethylene glycol"] "C4H10O2" 90.122 0 "CC(O)CCO"
"CPD-12279" "2-iminoacetate" ["iminoacetic acid", "dehydroglycine", "iminoacetate"] "C2H2NO2" 72.043 -1 "C(=O)([O-])C=N"
"CPD-12284" "α-Kdo-(2->4)-α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IV_A (E. coli)" ["α-Kdo-(2→4)-α-Kdo-(2→4)--α-Kdo-(2→6)-Lipid A", "KDOIII-lipopolysaccharide", "Kdo₃-lipid IV_A"] "C92H159N2O44P2" 2059.203 -7 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]5(O[C@H](CO[C@@]4(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]3(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@]2(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C2)C(=O)[O-])C3)C(=O)[O-])C4))[C@H]([C@@H]([C@H]5NC(C[C@H](O)CCCCCCCCCCC)=O)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"CPD-12294" "ceftriaxone" ["Ceftriaxonum", "biotrakson", "ceftriaxona", "rocephin", "ceftriazone"] "C18H16N8O7S3" 552.554 -2 "Cn1(c(nc(c([n-]1)=O)=O)SCC2(CS[C@@H]3([C@@H](C(N(C(C(=O)[O-])=2)3)=O)NC(C(/c4(csc(N)n4))=N/OC)=O)))"
"CPD-12301" "nisin" [] "C143H234N42O37S7" 3358.101 4 "CCC(C)C(C(NC(/C(NC1(C(NC(C(NC(C(NC(CC(C)C)C(NC(CSC1)C(NC7(C(C)SCC(C(NC(C(NC6(C(NCC(NC(C)C(NC(C(NC(CCSC)C(NCC(NC(C(NC(C(NC(C(NC(C(NC5(C(NC(C)C(NC4(C(NC(C(NC(Cc2(c[nH+]c[nH]2))C(NC(C(NC(CO)C(NC(C(NC(C(NC(C(NC(C(NC(C(=O)[O-])CCCC[NH3+])=O)=C)=O)C(C)C)=O)Cc3(cnc[nH]3))=O)C(C)CC)=O)=O)CSC(C)4)=O)=O)CSC(C)5)=O))=O)=O))=O)CCCC[NH3+])=O)CCSC)=O)CC(N)=O)=O)CSC(C)6)=O)=O)=O)CC(C)C)=O)=O)=O))=O)CCCC[NH3+])=O)NC(CNC(C8(CCCN(C7=O)8))=O)=O))=O)=O)=O)=C)=O)C(C)CC)=O))=O)=C/C)=O)[NH3+]"
"CPD-12334" "D-glycero-α-D-manno-heptose 1,7-bisphosphate" ["D-α-D-heptose-1,7-bisphosphate", "D-glycero-α-D-manno-heptose 1,7-PP"] "C7H12O13P2" 366.112 -4 "C(OP([O-])([O-])=O)[C@@H](O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)[C@@H](OP([O-])(=O)[O-])O1)"
"CPD-12345" "N-(ADP-D-ribosyl)diphthamide-[translation elongation factor 2]" ["elongation factor 2 N-(ADP-D-ribosyl)diphthamide", "EF-2 N-(ADP-D-ribosyl)diphthamide", "peptide N-(ADP-D-ribosyl)diphthamide"] null null 0 "C5(/C(\C[C@@H](C(=O)[elongation factor 2])N[elongation factor 2])=N\C(CC[C@@H](C(N)=O)[N+](C)(C)C)[N+](/[C@@H]4(O[C@H](COP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)4))=5)"
"CPD-12349" "2-dehydro-3-deoxy-L-galactonate" ["3-deoxy-L-threo-hex-2-ulosonate", "3-deoxy-L-threo-hex-2-ulosonic acid", "2-keto-3-deoxy-L-galactonic acid", "L-threo-3-deoxy-hexulosonate", "2-keto-3-deoxy-L-galactonate"] "C6H9O6" 177.133 -1 "C(O)[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]"
"CPD-12365" "8-oxo-dGMP" ["7,8-dihydro-8-oxo-2'-dGMP", "2'-deoxy-7,8-dihydro-8-oxo-guanosine 5'-phosphate", "8-oxo-deoxyguanosine-monophosphate"] "C10H12N5O8P" 361.207 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"CPD-12366" "8-oxo-GTP" ["7,8-dihydro-8-oxoguanosine 5'-triphosphate"] "C10H12N5O15P3" 535.151 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"CPD-12367" "8-oxo-GMP" ["7,8-dihydro-8-oxo-guanosine 5'-phosphate"] "C10H12N5O9P" 377.207 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"CPD-12377" "hydroxyl radical" [] "HO" 17.007 0 "O"
"CPD-12378" "melanochrome" [] null null 0 null
"CPD-12381" "8-oxo-2'-deoxyguanosine" ["8-oxo-7,8-dihydro-2'-deoxyguanosine", "8-oxo-7-hydrodeoxyguanosine", "8-oxo-dG", "2'-deoxy-7,8-dihydro-8-oxo-guanosine", "8-hydroxy-deoxyguanosine", "8-oxo-deoxyguanosine", "8-hydroxy-2'-deoxyguanosine", "8-OxodGuo"] "C10H13N5O5" 283.243 0 "C(O)[C@H]3(O[C@@H](n1(c(=O)[nH]c2(c(=O)[nH]c(N)nc12)))C[C@H](O)3)"
"CPD-12427" "7,8-dihydro-8-oxoguanine" ["8-oxoguanine"] "C5H5N5O2" 167.127 0 "c12([nH]c(=O)[nH]c1c(=O)[nH]c(N)n2)"
"CPD-1244" "α-maltose 6'-phosphate" [] "C12H21O14P" 420.263 -2 "C(OP([O-])(=O)[O-])[C@H]2(O[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O)O[C@H](CO)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"CPD-12443" "perillate" ["perillic acid", "perillyl carboxylate", "4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid", "4-isopropenylcyclohex-1-enecarboxylic acid"] "C10H13O2" 165.211 -1 "C=C(C1(CCC(/C([O-])=O)=C\C1))C"
"CPD-12454" "malonyl-CoA methyl ester" [] "C25H36N7O19P3S" 863.576 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-12457" "taurodeoxycholate" [] "C26H44NO6S" 498.697 -1 "C[C@@H]([C@H]3(CC[C@H]4([C@@H]2(CC[C@@H]1(C[C@H](O)CC[C@@](C)1[C@H]2C[C@H](O)[C@](C)34)))))CCC(=O)NCCS([O-])(=O)=O"
"CPD-12470" "cysteine tryptophylquinone" ["CTQ"] null null 0 "C([a protein])(=O)[C@@H](N[a protein])Cc1(c[nH]c2(c1c(SC[C@@H](C([a protein])=O)N[a protein])cc(=O)c(=O)2))"
"CPD-12485" "3,6,8-trimethylallantoin" ["1,3-dimethyl-1-(1-methyl-2,5-dioxo-4-imidazolidinyl)urea"] "C7H12N4O3" 200.197 0 "CNC(=O)N(C)C1(C(=O)N(C)C(=O)N1)"
"CPD-12515" "α-L-idopyranuronate" ["IdoA"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@@H]1(O[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"CPD-12520" "2'-deoxyuridine 5'-α,β-imido-diphosphate" ["α,β imido dUDP"] "C9H12N3O10P2" 384.155 -3 "C(OP([O-])(=O)NP([O-])([O-])=O)[C@@H]2([C@H](C[C@H](n1(ccc(=O)[nH]c1=O))O2)O)"
"CPD-12521" "β-D-glucuronate" ["β-D-glucuronic acid", "β-D-glucopyranuronic acid"] "C6H9O7" 193.133 -1 "[C@H]1(O)([C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@@H](O)1)"
"CPD-12523" "α-D-galacturonate" ["α-D-galacturonic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)"
"CPD-12524" "β-D-galacturonate" ["β-D-galacturonic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)"
"CPD-12537" "β-D-fructuronate" ["β-D-fructuronic acid"] "C6H9O7" 193.133 -1 "C(O)[C@@]1(O)(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)1)"
"CPD-12538" "α-D-glucosamine" [] "C6H14NO5" 180.18 1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H]([NH3+])[C@@H](O)O1)"
"CPD-12539" "β-D-glucosamine" [] "C6H14NO5" 180.18 1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H]([NH3+])[C@H](O)O1)"
"CPD-12546" "3'-azido-3'-deoxythymidine 5'-phosphate" ["3'-azido-3'-deoxythymidine monophosphate", "AZTMP", "Zidovudine monophosphate", "Zidovudine 5'-monophosphate", "ZDVMP"] "C10H12N5O7P" 345.208 -2 "Cc1(c(=O)[nH]c(n(c1)[C@H]2(C[C@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])[O-])O2))=O)"
"CPD-12548" "UDP-D-xylose" [] "C14H20N2O16P2" 534.263 -2 "C3(OC(OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)3)"
"CPD-12575" "UDP-α-D-glucose" ["UDPG", "UDP-glucose", "UDP-D-glucose", "UDP-α-D-glucopyranose", "uridine 5'-diphosphoglucose"] "C15H22N2O17P2" 564.289 -2 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@H](O1)OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"CPD-12587" "(2E,6E)-farnesyl phosphate" ["2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, dihydrogen phosphate, (2E,6E)-", "2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, dihydrogen phosphate, (E,E)", "(E,E)-farnesyl monophosphate", "(E,E)-farnesyl phosphate", "(trans, trans)-farnesyl monophosphate", "2-trans,-6-trans-farnesyl monophosphate", "2-trans,-6-trans-farnesyl phosphate"] "C15H25O4P" 300.334 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/COP([O-])([O-])=O"
"CPD-12601" "β-D-mannopyranose" ["β-D-mannose"] "C6H12O6" 180.157 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)[C@H](O)O1)"
"CPD-12642" "a 3-oxoacid" ["3-oxygen acid", "3-oxy acid", "a 3-oxo acid", "a β-keto acid", "a 3-ketoacid", "a β-oxto acid"] null null -1 "C([R])C(=O)CC(=O)[O-]"
"CPD-12693" "(2S)-2,3-dihydroxypropane-1-sulfonate" ["(S)-DHPS", "(2S)-3-sulfopropanediol", "(S)-2,3-dihydroxypropane-1-sulfonate"] "C3H7O5S" 155.145 -1 "C(S(=O)(=O)[O-])[C@@H](O)CO"
"CPD-12742" "3-phenylserine" [] null null 0 null
"CPD-12763" "5-aminopentanal" ["1-amino-5-oxopentane"] "C5H12NO" 102.156 1 "C([NH3+])CCCC=O"
"CPD-12773" "α-D-Glc-PP-Und" ["α-D-glucose-diphosphoundecaprenol", "α-D-glucosyl-diphosphoundecaprenol", "undecaprenol-diphosphate-glucose", "α-D-glucopyranosyl-diphosphoundecaprenol"] "C61H100O12P2" 1087.401 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-12792" "Reactive blue 5" ["1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid"] "C29H21N7O11S3Cl" 775.158 -3 "c6(Cl)(nc(Nc1(cccc(S([O-])(=O)=O)c1))nc(Nc5(c(S([O-])(=O)=O)ccc(Nc2(c3(c(c(N)c(S([O-])(=O)=O)c2)C(O)c4(c(C(O)3)cccc4))))c5))n6)"
"CPD-12795" "Reactive blue 19" ["Remazol brilliant blue R"] "C22H16N2O11S3" 580.555 -2 "C(OS(=O)(=O)[O-])CS(c1(cc(ccc1)Nc2(cc(S([O-])(=O)=O)c(N)c3(c2c(=O)c4(c(c(=O)3)cccc4)))))(=O)=O"
"CPD-12796" "2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate)" ["2,2'-azino-di-(3-ethylbenzothiazoline-6-sulfonate)", "2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid"] "C18H16N4O6S4" 512.588 -2 "CCN2(C(\Sc1(cc(ccc12)S(=O)(=O)[O-]))=N\N=C4(N(CC)c3(ccc(cc3S4)S(=O)(=O)[O-])))"
"CPD-12797" "syringol" ["DMP", "1,3-di-O-methylpyrogallol", "1,3-dimethoxy-2-hydroxybenzene", "1,3-dimethyl pyrogallate", "2-hydroxy-1,3-dimethoxybenzene", "pyrogallol 1,3-dimethyl ether", "2,6-dimethoxyphenol"] "C8H10O3" 154.165 0 "COc1(c(O)c(OC)ccc1)"
"CPD-12799" "hypochlorous acid" ["HClO", "HOCl", "hypochloric acid"] "HOCl" 52.46 0 "ClO"
"CPD-12800" "hypochlorite" [] "OCl" 51.452 -1 "Cl[O-]"
"CPD-12809" "a heme-thiolate prosthetic group" [] null null -2 "C=Cc3(c(C)c4(\C=C6(C(/C)=C(CCC(=O)[O-])/C(\C=c5(c(c(C)c1(\n([Fe](SC[C@@H](C(=O)N[R])NC(=O)[R])n(c(\C=C2(C(/C)=C(C=C)/C(\C=1)=N\2))3)4)5))CCC([O-])=O))=N\6)))"
"CPD-12814" "CDP-1,2-dioctadecanoylglycerol" [] "C48H87N3O15P2" 1008.174 -2 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC"
"CPD-12815" "CDP-1,2-dipalmitoylglycerol" [] "C44H79N3O15P2" 952.067 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC"
"CPD-12816" "phosphatidylserine (dioctadecanoyl, n-C18:0)" [] "C42H81NO10P" 791.076 -1 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OC[C@H]([NH3+])C(=O)[O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC"
"CPD-12817" "1,2-dipalmitoyl-phosphatidylserine" ["phosphatidylserine (dihexadecanoyl, n-C16:0)"] "C38H73NO10P" 734.969 -1 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCC"
"CPD-12818" "1,2-dioctadecanoyl-phosphatidyl-ethanolamine" ["phosphatidylethanolamine (dioctadecanoyl, n-C18:0)"] "C41H82NO8P" 748.074 0 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(OCC[NH3+])([O-])=O"
"CPD-12819" "1,2-dipalmitoyl-phosphatidyl-ethanolamine" ["phosphatidylethanolamine (dihexadecanoyl, n-C16:0)"] "C37H74NO8P" 691.967 0 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(OCC[NH3+])([O-])=O"
"CPD-12820" "phosphatidylglycerolphosphate (1,2-di-stearoyl)" ["phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0)"] "C42H81O13P2" 856.042 -3 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(OC[C@@H](O)COP(=O)([O-])[O-])=O)OC(=O)CCCCCCCCCCCCCCCCC"
"CPD-12821" "phosphatidylglycerolphosphate (1,2-di-palmitoyl)" ["phosphatidylglycerophosphate (dihexadecanoyl, n-C16:0)", "1,2-dipalmitoyl-phosphatidylglycerol-phosphate"] "C38H73O13P2" 799.934 -3 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OC[C@@H](O)COP(=O)([O-])[O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC"
"CPD-12822" "phosphatidylglycerol (dioctadecanoyl, n-C18:0)" [] "C42H82O10P" 778.078 -1 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OC[C@@H](O)CO)([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC"
"CPD-12824" "cardiolipin (tetrahexadecanoyl, n-C16:0)" [] "C73H140O17P2" 1351.846 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(OC[C@H](COP([O-])(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)=O)O)=O)OC(CCCCCCCCCCCCCCC)=O"
"CPD-12826" "folate" ["folic acid"] "C19H17N7O6" 439.387 -2 "C(Nc1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))c2(cnc3(nc(N)[nH]c(=O)c(n2)3))"
"CPD-12843" "ciprofloxacin" ["Ciproxan", "Cipro", "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid", "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid", "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid"] "C17H18N3O3F" 331.346 0 "C4([NH2+]CCN(c3(cc2(n(C1(CC1))cc(C([O-])=O)c(=O)c2cc(F)3)))C4)"
"CPD-12849" "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" ["4-carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate", "4-carboxy-2-hydroxy-cis,cis-muconate"] "C7H3O7" 199.096 -3 "C(/C(/C(=O)[O-])=C\C(=O)[O-])=C(C(=O)[O-])\O"
"CPD-12980" "an oligosaccharide with 4-deoxy-6-O-methyl-α-D-galact-4-enuronate end" ["a pectin oligosaccharide with 4-(4-deoxy-α-D-galact-4-enuronosyl)-D-galacturonate end", "an unsaturated pectin oligosaccharide", "4-deoxy-6-O-methyl-α-D-galact-4-enuronoside", "4-deoxy-6-O-methyl-α-D-gluc-4-enuronoside"] null null 0 "COC(=O)C1(\O[C@H](O[R])[C@H](O)[C@@H](O)\C=1)"
"CPD-12981" "a 4-deoxy-α-L-erythro-hex-4-enopyranuronosyl-[oligosaccharide]" ["an oligosaccharide with 4-deoxy-α-L-erythro-hex-4-enopyranuronosyl at the non-reducing end", "an oligosaccharide with 4-deoxy-α-L-erythro-hex-4-enuronosyl at the non-reducing end"] null null -1 "C([O-])(=O)C1(\O[C@@H](O[R])[C@@H](O)[C@@H](O)\C=1)"
"CPD-12985" "a 4-deoxy-α-L-threo-hex-4-enopyranuronoside" ["an oligosaccharide with 4-deoxy-α-L-threo-hex-4-enuronosyl end", "an oligosaccharides with 4-deoxy-α-D-gluc-4-enuronosyl end", "an oligosaccharides with 4-deoxy-β-D-gluc-4-enuronosyl end", "4-deoxy-β-D-gluc-4-enuronoside", "an oligosaccharides with 4-deoxy-α-L-threo-hex-4-enopyranurosyl end"] null null -1 "C([O-])(=O)C1(\O[C@@H](O[R])[C@H](O)[C@@H](O)\C=1)"
"CPD-12991" "β-aspartyl dipeptide" [] null null -1 "C(=O)(NC(C([O-])=O)[R])C[C@H]([NH3+])C([O-])=O"
"CPD-12996" "5,10-methylenetetrahydropteroyl tri-L-glutamate" ["5,10-methylene-H₄PteGlu₃"] "C30H33N9O12" 711.644 -4 "C2([C@H]1(CNc4(c(N1CN2c3(ccc(C(=O)N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC([O-])=O)=O)=O)cc3))c(nc(N)[nH]4)=O)))"
"CPD-13005" "cellulose polysulfate" [] null null -4 "[C@@H]1([R1])([C@H](O)[C@@H](O)[C@@H](O[C@H](COS(=O)(=O)[O-])1)O[C@H]2([C@H](O)[C@@H](O)[C@@H](O[C@H](CO)2)O[C@H]3([C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H](O[C@H](COS(=O)(=O)[O-])3)O[C@H]4([C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H]([R2])O[C@H](CO)4))))"
"CPD-1301" "tetrahydropteroyl tri-L-glutamate" ["H₄PteGlu₃"] "C29H33N9O12" 699.633 -4 "C([C@@H]2(Nc1(c([nH]c(nc1NC2)N)=O)))Nc3(ccc(C(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC([O-])=O)=O)=O)=O)cc3)"
"CPD-1302" "5-methyltetrahydropteroyl tri-L-glutamate" ["N⁵-methyl--H₄PteGlu₃", "N⁵-methyltetrahydropteroyl tri-L-glutamate"] "C30H35N9O12" 713.66 -4 "CN1([C@H](CNc2(c1c([nH]c(n2)N)=O))CNc3(ccc(C(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC([O-])=O)=O)=O)=O)cc3))"
"CPD-13025" "guanosine 2'-monophosphate" [] "C10H12N5O8P" 361.207 -2 "C(O)[C@H]3(O[C@@H](n1(cnc2(c(=O)[nH]c(N)nc12)))[C@H](OP([O-])(=O)[O-])[C@H](O)3)"
"CPD-13034" "(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate" ["cis-3-(3-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol", "cis-3-(3-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol", "3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate", "(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate"] "C9H9O4" 181.168 -1 "C(/C=C/C1(/[C@H](O)[C@H](O)\C=C/C=1))(=O)[O-]"
"CPD-13043" "7-carboxy-7-deazaguanine" [] "C7H5N4O3" 193.141 -1 "c12(c(c(C([O-])=O)c[nH]1)c(=O)[nH]c(N)n2)"
"CPD-13059" "2-keto-L-gulonate" ["2-dehydro-L-gulonate", "2-dehydro-L-idonate", "2-keto-L-idonate", "L-sorbosonate", "2-oxo-L-gulonate", "2oxo-L-idonate", "L-xylo-2-hexulosonate", "L-xylo-2-hex-2-ulosonate"] "C6H9O7" 193.133 -1 "C(C([C@H]([C@@H]([C@H](CO)O)O)O)=O)([O-])=O"
"CPD-13118" "GDP-β-L-fucose" ["GDP-β-L-fucopyranose", "GDP-L-fucose", "guanosine diphosphate fucose", "GDP-L-fucopyranose", "GDP-L-Fuc", "GDP-L-Fucp"] "C16H23N5O15P2" 587.33 -2 "C[C@@H]4(O[C@H](OP(OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3))(=O)[O-])[C@H]([C@@H]([C@@H]4O)O)O)"
"CPD-13158" "polymyxin E2" ["colistin B"] "C52H103N16O13" 1160.485 5 "CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1(CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC(=O)1)"
"CPD-13198" "an exposed unphosphorylated, unbranched malto-oligosaccharide tail on amylopectin" [] null null 0 null
"CPD-13211" "4-nitrophenyl-β-D-glucopyranoside" ["p-nitrophenyl-β-D-glucoside", "p-nitrophenyl-β-D-glucopyranoside", "4-nitrophenyl-β-D-glucoside", "pNPG", "pNPβGlu"] "C12H15NO8" 301.252 0 "c1(c(ccc(c1)O[C@H]2([C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O))[N+]([O-])=O)"
"CPD-13227" "N,N',N''-triacetylchitotriose" ["triacetylchitotriose"] "C24H41N3O16" 627.598 0 "CC(=O)N[C@H]1(C(O)O[C@H](CO)[C@H]([C@H](O)1)O[C@H]2([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]3(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(C)=O)3)CO)))"
"CPD-13243" "geranyl monophosphate" ["geranyl-monophosphate", "geranyl-phosphate", "(E)-geranyl phosphate", "geranyl-P", "trans-geranyl phosphate"] "C10H17O4P" 232.216 -2 "CC(C)=CCCC(\C)=C/COP([O-])([O-])=O"
"CPD-13245" "8-anilinonaphthalenesulfonate" ["8-anilino-1-naphthalenesulfonic acid", "8-anilino-1-naphthalenesulfonate", "8-anilinonaphthalene-1-sulfonate", "ANS"] "C16H12NO3S" 298.336 -1 "c3(ccc(Nc1(c2(c(ccc1)cccc(S(=O)([O-])=O)2)))cc3)"
"CPD-13314" "dihydrocurcumin" [] "C21H22O6" 370.401 0 "COc2(cc(/C=C/C(/O)=C/C(CCc1(cc(c(cc1)O)OC))=O)ccc(O)2)"
"CPD-13315" "tetrahydrocurcumin" [] "C21H24O6" 372.417 0 "COc2(cc(CCC(\O)=C\C(CCc1(cc(c(cc1)O)OC))=O)ccc(O)2)"
"CPD-13319" "3-methylguanine" ["3-MeG", "2-amino-3-methyl-3,9-dihydro-6H-purin-6-one"] "C6H7N5O" 165.154 0 "Cn2(c(N)nc(=O)c1(nc[nH]c12))"
"CPD-13320" "7-methyladenine" [] "C6H7N5" 149.155 0 "Cn2(cnc1(ncnc(N)c12))"
"CPD-13321" "3-octen-2-one" ["trans-3-octen-2-one", "(3E)-3-octen-2-one"] "C8H14O" 126.198 0 "CCCC/C=C/C(=O)C"
"CPD-13322" "(E)-hept-3-en-2-one" ["butylideneacetone", "3-hepten-2-one", "methyl pentenyl ketone", "(3E)-3-hepten-2-one"] "C7H12O" 112.171 0 "CCC/C=C/C(=O)C"
"CPD-13323" "trans-2-octenal" ["2-octenal", "(E)-oct-2-enal", "2-octenel", "trans-2-octen-1-al"] "C8H14O" 126.198 0 "CCCCC/C=C/C=O"
"CPD-13327" "a lycopanerol" [] null null 0 null
"CPD-13343" "vinylglycine" ["2-amino-3-butenoic acid", "2-aminobut-3-enoic acid", "D,L-vinylglycine"] "C4H7NO2" 101.105 0 "C=C[C@H]([NH3+])C(=O)[O-]"
"CPD-13353" "(2S,3E)-2-amino-4-(2-aminoethoxy)but-3-enoate" ["aminoethoxyvinylglycine", "Aviglycine", "L-2-amino-4-(2-aminoethoxy)-trans-3-butenoic acid", "L-trans-2-amino-4-(2-aminoethoxy)-3-butenoic acid", "(S-(E))-2-amino-4-(2-aminoethoxy)-3-butenoic acid", "L-2-amino-4-(2'-aminoethoxy)-trans-3-butenoic acid", "AVG"] "C6H13N2O3" 161.18 1 "C([NH3+])CO/C=C/[C@@H](C(=O)[O-])[NH3+]"
"CPD-13357" "(2R)-2,3-dihydroxy-3-methylbutanoate" ["(R)-2,3-dihydroxy-3-methylbutanoate", "(R)-2,3-dihydroxy-isovalerate"] "C5H9O4" 133.124 -1 "CC(C)(O)[C@@H](O)C(=O)[O-]"
"CPD-13390" "L-methionyl-L-alanine dipeptide" ["L-Met-L-Ala", "Met-Ala"] "C8H16N2O3S" 220.286 0 "C[C@@H](C(=O)[O-])NC(=O)[C@H](CCSC)[NH3+]"
"CPD-13393" "glycyl-L-methionine" ["gly-met", "N-glycyl-L-methionine"] "C7H14N2O3S" 206.259 0 "CSCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]"
"CPD-13394" "glycyl-L-glutamine" ["gly-gln"] "C7H13N3O4" 203.197 0 "C([NH3+])C(=O)N[C@H](C([O-])=O)CCC(=O)N"
"CPD-13395" "glycyl-L-asparagine" ["gly-asn"] "C6H11N3O4" 189.171 0 "C([NH3+])C(=O)N[C@@H](CC(N)=O)C([O-])=O"
"CPD-13397" "L-alanyl-L-threonine" ["Ala-Thr"] "C7H14N2O4" 190.199 0 "C[C@H]([NH3+])C(=O)N[C@@H]([C@H](O)C)C([O-])=O"
"CPD-13398" "L-alanyl-L-leucine" ["Ala-Leu"] "C9H18N2O3" 202.253 0 "CC(C)C[C@@H](C([O-])=O)NC([C@H](C)[NH3+])=O"
"CPD-13399" "turanose" ["D-(+)-turanose", "D-turanose", "α-D-glucopyranose-(1→3)-β-D-fructose", "β-turanose", "3-O-α-D-glucopyranosyl-D-fructose"] "C12H22O11" 342.299 0 "C(O)[C@@H](O)[C@@H](O)[C@@H](C(=O)CO)O[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)"
"CPD-13401" "L-alanyl-L-histidine" ["ala-his"] "C9H14N4O3" 226.235 0 "C[C@H]([NH3+])C(=O)N[C@@H](Cc1(c[nH]cn1))C(=O)[O-]"
"CPD-13403" "L-alanyl-L-glutamine" ["ala-gln"] "C8H15N3O4" 217.224 0 "C[C@H]([NH3+])C(=O)N[C@H](C([O-])=O)CCC(=O)N"
"CPD-13404" "L-alanyl-L-aspartate" ["ala-asp"] "C7H11N2O5" 203.174 -1 "C[C@H]([NH3+])C(N[C@@H](CC(=O)[O-])C(=O)[O-])=O"
"CPD-13405" "bromosuccinate" ["DL-bromosuccinic acid", "DL-2-bromosuccinate", "bromosuccinic acid"] "C4H3O4Br" 194.969 -2 "C(=O)([O-])C(Br)CC(=O)[O-]"
"CPD-13406" "glycyl-L-aspartate" ["gly-asp", "glycyl-L-aspartic acid"] "C6H9N2O5" 189.147 -1 "C([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]"
"CPD-13407" "D,L-lactamide" [] "C3H7NO2" 89.094 0 "CC(O)C(=O)N"
"CPD-13409" "melezitose" ["melizitose", "O-α-D-glucopyranosyl-(1,3)-β-D-fructofuranosyl-α-D-glucopyranoside", "D-melezitose"] "C18H32O16" 504.441 0 "C(O)[C@]3(O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))([C@@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](CO)O3)"
"CPD-13413" "D-ribono-1,4-lactone" ["ribonolactone", "D-ribopentono-1,4-lactone", "ribono-γ-lactone", "D-(+)-ribono-1,4-lactone"] "C5H8O5" 148.115 0 "C(O)[C@@H]1([C@@H](O)[C@@H](O)C(=O)O1)"
"CPD-13414" "α-hydroxyglutarate-γ-lactone" ["tetrahydro-5-oxo-(2S)-2-furancarboxylic acid", "a-hydroxyglutaric acid-g-lactone", "α-hydroxyglutaric acid-γ-lactone"] "C5H5O4" 129.092 -1 "C([O-])(=O)[C@H]1(OC(=O)CC1)"
"CPD-13428" "α-L-galactopyranose" ["α-L-galactose"] "C6H12O6" 180.157 0 "C([C@@H]1(O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O))O"
"CPD-13430" "3,6-anhydro-α-L-galactopyranose" ["(1R,3R,4S,5S,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol"] "C6H10O5" 162.142 0 "C1(O[C@H]2([C@@H]([C@H]1O[C@H]([C@@H](O)2)O)O))"
"CPD-13469" "α-D-glucosamine 6-phosphate" ["α-D-glucosamine phosphate", "α-α-D-glucosamine-6-P"] "C6H13NO8P" 258.144 -1 "C(OP([O-])(=O)[O-])[C@H]1(O[C@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)1)"
"CPD-13545" "chitobiose" ["β-D-glucosaminyl-(1→4)-D-glucosamine", "2-amino-4-O-(2-amino-2-deoxy-β-D-glucopyranosyl)-2-deoxy-D-glucopyranose"] "C12H26N2O9" 342.345 2 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H]([NH3+])[C@@H](O1)O[C@H]2([C@H](O)[C@H](C(O)O[C@H](CO)2)[NH3+]))"
"CPD-13559" "α-D-mannopyranose" ["α-D-Man"] "C6H12O6" 180.157 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)O1)"
"CPD-13575" "2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate" ["cThz*-P", "thiazole tautomer", "(R,Z)-2-(2-carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate"] "C7H7NO6PS" 264.169 -3 "CC1(\C(\S[C@H](C([O-])=O)\N=1)=C/COP(=O)([O-])[O-])"
"CPD-13576" "2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate" ["4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid", "4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylate", "cThz-P"] "C7H7NO6PS" 264.169 -3 "Cc1(c(CCOP(=O)([O-])[O-])sc(C(=O)[O-])n1)"
"CPD-13584" "cyanide" ["CN-"] "CN" 26.018 -1 "[C-]#N"
"CPD-13593" "5-bromo-4-chloro-3-indoxyl phosphate" [] "C8H4NO3PClBr" 308.455 -2 "c1([nH]c2(c(c(P([O-])([O-])=O)1)c(Cl)c(Br)cc2))"
"CPD-13594" "p-toluidine" [] "C7H9N" 107.155 0 "Cc1(ccc(N)cc1)"
"CPD-13595" "cetyltrimethylammonium" [] "C19H42N" 284.547 1 "CCCCCCCCCCCCCCCC[N+](C)(C)C"
"CPD-13746" "β-1,4-D-mannobiose" ["4-O-D-mannopyranosyl-D-mannose", "β-D-mannopyranosyl-(1→4)-D-mannose", "β-D-mannopyranosyl-(1→4)-D-mannopyranose"] "C12H22O11" 342.299 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]1([C@@H](CO)OC(O)[C@@H](O)[C@@H](O)1))O2)"
"CPD-13804" "erythromycin A" ["ilotycin"] "C37H68NO13" 734.943 1 "CC[C@@H]1([C@](O)(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@](O)(C)[C@@H]([C@H]([C@@H]([C@H](C(O1)=O)C)O[C@@H]2(O[C@H]([C@H](O)[C@](C)(OC)C2)C))C)O[C@@H]3(O[C@@H](C[C@H]([NH+](C)C)[C@@H](O)3)C))"
"CPD-13829" "α-D-rhamnopyranose" ["α-D-rhamnose"] "C6H12O5" 164.158 0 "C[C@@H]1([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)"
"CPD-13838" "[β-D-GlcA-(1→4)-2-O-Ac-β-D-GlcA-(1→4)-β-D-Glc-(1→4)-[3-O-3-O-(CH3CH(OH)CH₂C(O))-4,6-CH3(COO-)C-β-D-Gal-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→6)]-2(or3)-O-Ac-α-D-Glc-(1→6)]_n" [] null null -3 "CC(O)CC(=O)O[C@@H]1([C@@H](O)[C@@H](O[C@@H]2(COC(C([O-])=O)(C)O[C@H]12))O[C@@H]3([C@@H](O)[C@@H](O[C@H](CO)[C@H]3O)O[C@H]4([C@H](O)[C@@H](O)[C@@H](O[C@H](CO)4)O[C@H]9([C@H](O)[C@@H](O)[C@H](OC[C@@H]5([C@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](O[R2])O5)O[C@@H]6(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)6)O[C@@H]7(O[C@H](C([O-])=O)[C@H]([C@H](O)[C@@H](OC(C)=O)7)O[C@@H]8(O[C@H](C([O-])=O)[C@@H](O[R1])[C@H](O)[C@@H](O)8)))))O[C@H](CO)9))))"
"CPD-13839" "Rhizobium leguminosarum bv. trifolii exopolysaccharide repeat unit" [] "C56H80O48" 1521.219 -4 "CC(O[C@H]2([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O)O[C@H](CO)1))O[C@H](C([O-])=O)[C@H]([C@H](O)2)O[C@@H]%10(O[C@H](C([O-])=O)[C@@H](O[C@H]9(O[C@H](CO[C@@H]3(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)3)O[C@@H]4(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)4)O[C@@H]7(O[C@@H]8(CO[C@](C)(O[C@@H]([C@H](O[C@@H]5(O[C@@H]6(CO[C@@](C)(C([O-])=O)O[C@H]([C@H](O)[C@@H](O)5)6)))[C@@H](O)7)8)C([O-])=O)))))[C@H]([C@H](O)[C@@H](O)9)O))[C@H](O)[C@@H](O)%10)))=O"
"CPD-13840" "[β-D-GlcA-(1→4)-2-O-Ac-β-D-GlcA-(1→4)-β-D-Glc-(1→4)-[3-O-3-O-(CH3CH(OH)CH₂C(O))-4,6-CH3(COO-)C-β-D-Gal-1→3)-4,6-CH₃(COO-)C-β-D-Glc-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→6)]-2(or3)-O-Ac-α-D-Glc-(1→6)]_n" ["Rhizobium leguminosarum exopolysaccharide octasaccharide repeating unit"] null null -4 "CC(O)CC(=O)O[C@@H]1([C@@H](O)[C@@H](O[C@@H]2(COC(O[C@H]12)(C(=O)[O-])C))O[C@@H]3([C@@H](O)[C@@H](O[C@@H]4(COC(C(=O)[O-])(C)O[C@@H]34))O[C@H]5([C@H](O)[C@@H](O)[C@@H](O[C@H](CO)5)O[C@H]%10([C@H](O)[C@@H](O)[C@H](OC[C@@H]6([C@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](O[R2])O6)O[C@@H]7(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)7)O[C@@H]8(O[C@H](C([O-])=O)[C@H]([C@H](O)[C@@H](OC(C)=O)8)O[C@@H]9(O[C@H](C([O-])=O)[C@@H](O[R1])[C@H](O)[C@@H](O)9)))))O[C@H](CO)%10))))"
"CPD-13851" "2-hydroxy-dATP" ["2-hydroxy-2'-deoxyadenosine 5'-triphosphate", "2'-deoxyisoguanosine triphosphate"] "C10H12N5O13P3" 503.152 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)nc(O)n2)))C[C@H](O)3)"
"CPD-13852" "2-hydroxy-dAMP" ["2-OH-dAMP", "2-hydroxy-2'-deoxyadenosine 5'-monophosphate"] "C10H12N5O7P" 345.208 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)nc(O)n2)))C[C@H](O)3)"
"CPD-13853" "8-oxo-dGDP" ["7,8-dihydro-8-oxo-dGDP", "2'-deoxy-7,8-dihydro-8-oxo-guanosine 5'-diphosphate"] "C10H12N5O11P2" 440.179 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"CPD-13859" "methacrylate" ["methacrylic acid"] "C4H5O2" 85.082 -1 "C=C(C)C(=O)[O-]"
"CPD-13890" "4-(oxoacetyl)phenoxyacetate" ["4-(oxoacetyl)phenoxyacetic acid", "2-(4-oxaldehydoylphenoxy)acetic acid"] "C10H7O5" 207.162 -1 "C(=O)C(=O)c1(ccc(OCC(=O)[O-])cc1)"
"CPD-13892" "clindamycin" [] "C18H34N2O5SCl" 425.99 1 "CCC[C@@H]1(C[C@H]([NH+](C)C1)C(=O)NC(C(Cl)C)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@@H](SC)O2))"
"CPD-13895" "phenelzine" ["phenethylhydrazine", "β-phenylethylhydrazine", "Nardil", "Fenelzyna", "Fenelzyne", "Phenelzinum"] "C8H12N2" 136.196 0 "C(NN)Cc1(ccccc1)"
"CPD-13898" "pargyline" ["Eudatin", "N-methyl-N-propargylbenzylamine", "Pargylamine", "Paragyline", "Supirdyl", "Eutonyl", "N-methyl-N-2-propynylbenzylamine"] "C11H13N" 159.23 0 "C#CCN(C)Cc1(ccccc1)"
"CPD-13907" "dehydroascorbate (bicyclic form)" ["dehydroascorbate monohydrate"] "C6H8O7" 192.125 0 "C2(=O)(O[C@H]1([C@](O)(OC[C@H](O)1)C(O)(O)2))"
"CPD-13908" "selenodiglutathione" ["GSSeSG"] "C20H30N6O12S2Se" 689.57 -2 "C(S[Se]SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-13910" "cyclic- 3,4-O-oxalyl-L-threonate" ["3,4-cyclic oxalyl theronolactone"] "C6H5O7" 189.101 -1 "C1(OC(=O)C(=O)OC(C(O)C(=O)[O-])1)"
"CPD-13914" "cyclic-2,3-O-oxalyl-L-threonate" ["2,3-cyclic oxalyl theronolactone"] "C6H5O7" 189.101 -1 "C(O)C1(OC(=O)C(=O)OC(C(=O)[O-])1)"
"CPD-13918" "adenine arabinoside" ["Vidarabine", "2-(6-amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol", "9--D-arabinofuranosyl-9H-purin-6-amine", "9-β-D-arabinofuranosyladenine", "Spongoadenosine"] "C10H13N5O4" 267.244 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@@H](O)[C@H](O)3)"
"CPD-13927" "(Z)-2-methylureidoacrylate peracid" ["(Z)-2-methylureidoperacrylic acid", "(2Z)-3-(carbamoylamino)-2-methylprop-2-eneperoxoic acid"] "C5H8N2O4" 160.129 0 "CC(\C(=O)OO)=C\NC(N)=O"
"CPD-13930" "(Z)-2-methyl-peroxyaminoacrylate" [] "C4H7NO3" 117.104 0 "CC(\C(=O)OO)=C\N"
"CPD-13944" "L-alanosine" ["alanosine", "3-(hydroxynitrosoamino)-L-alanine"] "C3H7N3O4" 149.106 0 "C(=O)([O-])[C@@H]([NH3+])CN(N=O)O"
"CPD-13962" "daunorubicin" ["daunomycin", "rubidomycin"] "C27H30NO10" 528.535 1 "C[C@H]5([C@@H](O)[C@@H]([NH3+])C[C@H](O[C@@H]4(c3(c(c2(c(=O)c1(c(OC)cccc1c(=O)c2c(c3C[C@@](O)(C(=O)C)C4)O)))O)))O5)"
"CPD-13973" "doxorubicin" ["14-hydroxydaunomycin", "14-hydroxydaunorubicine", "adriamycin"] "C27H30NO11" 544.534 1 "C[C@H]1([C@@H](O)[C@@H]([NH3+])C[C@@H](O1)O[C@H]2(C[C@](O)(C(=O)CO)Cc4(c2c(O)c3(c(=O)c5(c(OC)cccc(c(=O)c3c4O)5)))))"
"CPD-13992" "2,2'-disulfonyl azobenzene" [] "C12H8N2O6S2" 340.325 -2 "c2(cc(/N=N/c1(ccccc(S([O-])(=O)=O)1))c(S([O-])(=O)=O)cc2)"
"CPD-13993" "3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate" [] "C9H7N5O3SCl" 300.699 -1 "c2(Cl)(nc(Nc1(cccc(S([O-])(=O)=O)c1))nc(N)n2)"
"CPD-14" "tetrathionate" ["S₄O₆^-2", "S₄O₆^2-", "tetrathionic acid", "thioperoxydisulfuric acid"] "O6S4" 224.236 -2 "O=S(=O)([O-])SSS(=O)(=O)[O-]"
"CPD-14019" "α-D-fucopyranose" ["α-D-fucose"] "C6H12O5" 164.158 0 "C[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)O1)"
"CPD-14020" "dTDP-4-amino-4,6-dideoxy-D-galactose" [] "C16H26N3O14P2" 546.341 -1 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(OC2([C@@H]([C@H]([C@@H]([NH3+])[C@@H](C)O2)O)O))(=O)[O-])O3))"
"CPD-14021" "UDP-N-acetyl-α-D-glucosamine 3'-phosphate" ["UNAG-3P", "UDP-N-acetyl-α-D-glucosamine 3-phosphate", "UDP-N-acetyl-D-glucosamine 3'-phosphate"] "C17H24N3O20P3" 683.306 -4 "CC(N[C@H]3([C@@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])O[C@@H]([C@H]([C@@H]3OP([O-])(=O)[O-])O)CO))=O"
"CPD-14022" "α-terpineol" [] "C10H18O" 154.252 0 "CC1(\CCC(C\C=1)C(O)(C)C)"
"CPD-14024" "3-carene" ["3,7,7-trimethyl bicyclohept-3-ene", "car-3-ene"] "C10H16" 136.236 0 "CC2(\CC1(C(C)(C)C1C\C=2))"
"CPD-14101" "8-oxo-GDP" ["8-oxo-guanosine diphosphate"] "C10H12N5O12P2" 456.179 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c([nH]c(=O)1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"CPD-14133" "(R)-NADPHX" [] "C21H28N7O18P3" 759.41 -4 "C5(/N([C@@H]1(O[C@@H]([C@H]([C@H]1O)O)COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](OP([O-])(=O)[O-])[C@H](O)4))(=O)[O-])(=O)[O-]))[C@H](O)CCC(/C(=O)N)=5)"
"CPD-14142" "neomycin B" ["fradiomycin B", "framycetin"] "C23H52N6O13" 620.696 6 "C([NH3+])[C@@H]1([C@@H](O)[C@H](O)[C@@H]([NH3+])[C@H](O1)O[C@H]4([C@H](O[C@@H]2(O[C@@H]([C@H]([C@H]2O)O[C@H]3(O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+]))CO))[C@H]([C@H]([NH3+])C[C@H]([NH3+])4)O))"
"CPD-14154" "tobramycin" [] "C18H42N5O9" 472.558 5 "C([NH3+])[C@@H]1([C@H](C[C@H]([C@H](O1)O[C@H]2([C@@H]([C@H]([C@H]([NH3+])C[C@H]([NH3+])2)O[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H](O)3)[NH3+])O)CO))O))[NH3+])O)"
"CPD-14197" "amikacin" [] "C22H47N5O13" 589.639 4 "C([NH3+])C[C@H](O)C(=O)N[C@H]2([C@@H]([C@H]([C@H](O[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](C[NH3+])O1))[C@@H]([NH3+])C2)O)O[C@H]3(O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H](O)3))"
"CPD-14202" "L-erythro-7,8-dihydrobiopterin" ["L-erythro-q-dihydrobiopterin"] "C9H13N5O3" 239.233 0 "C[C@H](O)[C@H](O)C2(\CNc1([nH]c(nc(c1/N=2)=O)N))"
"CPD-143" "nitroglycerin" ["NG", "glycerol trinitrate"] "C3H5N3O9" 227.087 0 "C(O[N+](=O)[O-])C(O[N+]([O-])=O)CO[N+](=O)[O-]"
"CPD-14306" "[(1S)-2,2,3-trimethyl-4-oxocyclopentyl]acetate" ["(1S)-α-campholonate (keto form)"] "C10H15O3" 183.227 -1 "CC1(C(=O)C[C@@H](CC([O-])=O)C(C)(C)1)"
"CPD-14325" "citramalate" ["2-methylmalic acid", "(R,S)-citramalate", "(R,S)-citramalic acid", "α-hydroxypyrotartaric acid", "D,L-citramalate", "D,L-citramalic acid", "2-methylmalate", "citramalic acid"] "C5H6O5" 146.099 -2 "CC(O)(C(=O)[O-])CC(=O)[O-]"
"CPD-14332" "prenyl phosphate" ["dimethylallyl phosphate", "3,3-dimethylallyl phosphate"] "C5H9O4P" 164.097 -2 "CC(C)=CCOP(=O)([O-])[O-]"
"CPD-14441" "(3E)-2-oxopent-3-enoate" [] "C5H5O3" 113.093 -1 "C/C=C/C(=O)C(=O)[O-]"
"CPD-14442" "(2Z)-2,4-dihydroxypent-2-enoate" [] "C5H7O4" 131.108 -1 "CC(O)\C=C(C([O-])=O)/O"
"CPD-14443" "(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate" ["(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate"] "C7H7NO5" 185.136 -2 "C1([C@H](O)CC(/C([O-])=O)=N\[C@@H]1C([O-])=O)"
"CPD-14445" "1,4-bis-{[N-(1-imino-1-guanidino-methyl)]sulfanylmethyl}-3,6-dimethyl-benzene" [] "C14H26N8S2" 370.533 4 "Cc1(cc(CSC(NC(N)=[NH2+])=[NH2+])c(C)cc(CSC(NC(N)=[NH2+])=[NH2+])1)"
"CPD-14447" "(2Z)-2-hydroxypenta-2,4-dienoate" [] "C5H5O3" 113.093 -1 "C=C\C=C(C([O-])=O)/O"
"CPD-14463" "3-(carboxymethylaminomethyl)-4-hydroxybenzoate" ["3-(carboxymethylaminomethyl)-4-hydroxybenzoic acid"] "C10H10NO5" 224.193 -1 "C([NH2+]CC(=O)[O-])c1(cc(C([O-])=O)ccc(O)1)"
"CPD-14474" "(3R)-β-phenylalanine" ["L-β-phenylalanine", "(R)-β-phenylalanine", "(R)-3-amino-3-phenylpropanoate"] "C9H11NO2" 165.191 0 "C(=O)([O-])C[C@@H]([NH3+])c1(ccccc1)"
"CPD-14488" "α-D-glucuronate" ["α-D-glucuronic acid", "α-D-glucopyranuronic acid"] "C6H9O7" 193.133 -1 "[C@H]1(O)([C@@H](O)[C@@H](O)O[C@H](C(=O)[O-])[C@@H](O)1)"
"CPD-14493" "betulinate" ["betulinic acid", "mairin", "3β-hydroxy-20(29)-lupaene-28-oic acid"] "C30H47O3" 455.699 -1 "C=C(C)[C@@H]5(CC[C@]4(C(=O)[O-])(CC[C@]3(C)([C@H](CC[C@@H]2([C@@]1([C@H](C(C)(C)[C@H](CC1)O)CC[C@](C)23)(C)))[C@@H]45)))"
"CPD-14545" "2-nitroimidazole" ["azomycin", "2-nitro-1H-imidazole"] "C3H3N3O2" 113.076 0 "c1(nc([N+]([O-])=O)[nH]c1)"
"CPD-14553" "UDP-α-D-galactose" ["UDP-α-D-galactopyranose", "UDP-galactose", "UDP-Gal"] "C15H22N2O17P2" 564.289 -2 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O1)OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"CPD-14577" "a plant arabinogalactan-[protein]" ["a plant [protein]-arabinogalactan"] null null 0 null
"CPD-14581" "a rhamnogalacturonan type II" ["rhamnogalacturonan II", "RG-II"] null null 0 null
"CPD-14676" "rapamycin" [] "C51H79NO13" 914.184 0 "C[C@@H]2(/C=C/C=C/C=C(C)/[C@@H](OC)C[C@@H]4(CC[C@@H](C)[C@](O)(C(=O)C(N1(CCCC[C@H]1C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C2)[C@H](C)C[C@H]3(C[C@@H](OC)[C@H](O)CC3)))=O)O4))"
"CPD-14729" "(3Z)-oct-3-enoyl-CoA" ["3-cis-octenoyl coenzyme A", "3-cis-octenoyl-CoA"] "C29H44N7O17P3S" 887.685 -4 "CCCC\C=C/CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-14730" "(3Z)-tetradec-3-enoyl-CoA" ["3-cis-tetradecenoyl coenzyme A", "3-cis-tetradecenoyl-CoA"] "C35H56N7O17P3S" 971.845 -4 "CCCCCCCCCC\C=C/CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-14736" "L-kynurenine" ["kynurenine"] "C10H12N2O3" 208.216 0 "C(=O)([O-])[C@@H]([NH3+])CC(=O)c1(c(N)cccc1)"
"CPD-14762" "2''-O-acetyl-ADP-ribose" ["2''-OAADPr"] "C17H23N5O15P2" 599.341 -2 "CC(O[C@H]4(C(O[C@H](COP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])[C@@H](O)4)O))=O"
"CPD-14763" "3''-O-acetyl-ADP-ribose" [] "C17H23N5O15P2" 599.341 -2 "CC(O[C@@H]4([C@@H](COP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])OC(O)[C@H](O)4))=O"
"CPD-148" "octane" ["n-octane"] "C8H18" 114.23 0 "CCCCCCCC"
"CPD-1484" "Al³⁺" ["Al⁺⁺⁺", "aluminium(III)", "Al^III"] "Al" 26.98 3 "[Al+3]"
"CPD-1486" "Ag²⁺" ["Ag⁺⁺", "silver(II)", "Ag^II"] "Ag" 107.87 2 "[Ag+2]"
"CPD-1490" "Sn²⁺" ["Sn⁺⁺", "Sn^II", "tin(II)", "tin (II) ion"] "Sn" 118.69 2 "[Sn+2]"
"CPD-14916" "(R)-3-hydroxyoctanoyl-CoA" ["(R)-3-hydroxyoctanoyl-CoA", "(3R)-3-hydroxyoctanoyl-CoA"] "C29H46N7O18P3S" 905.7 -4 "CCCCC[C@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"CPD-1492" "Be²⁺" ["Be⁺⁺", "Be^II"] "Be" 9.012 2 "[Be+2]"
"CPD-14925" "(3Z)-dec-3-enoyl-CoA" ["3-cis-decenoyl-CoA", "10:1(n-7)-CoA", "10:1-Δ3-CoA", "(3Z)-decenoyl-CoA"] "C31H48N7O17P3S" 915.738 -4 "CCCCCC\C=C/CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-14931" "4a-hydroxy-N¹⁰-formyltetrahydrofolate" ["a 10-formyltetrahydrofolate-4a-carbinolamine", "4a-hydroxy-10-formyltetrahydrofolate"] null null -1 "C([R])(CC[C@@H](C(=O)[O-])NC(=O)c1(ccc(cc1)N(C=O)C[C@H]3(CNC2(\[C@](O)(C(=O)\N=C(N)/N=2)N3))))=O"
"CPD-14932" "N¹⁰-formyl-7,8-dihydrofolate" ["N¹⁰-formyldihydrofolate"] "C20H19N7O7" 469.413 -2 "C2(C(CN(C=O)c1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))=Nc3(c(=O)[nH]c(N)nc(N2)3))"
"CPD-15002" "cyanidin-3-O-rutinoside-5-O-β-D-glucoside" ["cyanidin 3-rutinoside-5-glucoside", "a cyanidin-3-O-rutinoside-5-O-β-D-glucoside"] "C33H40O20" 756.667 0 "C[C@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@@H](O1)OC[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O2)Oc6(cc4(c(O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))cc([O-])cc4[o+]c(c5(cc(O)c(O)cc5))6))))"
"CPD-15011" "an N-acetyl-β-D-galactosaminyl-(1→4)-[α-N-acetylneuraminyl-(2→3)]-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-ceramide" ["an N-acetyl-D-galactosaminyl-1,4-α-N-acetylneuraminyl-2,3-α-D-galactosyl-1,4-β-D-glucosylceramide", "an N-acetyl-α-D-galactosaminyl-1,4-(α-N-acetylneuraminyl)-2,3-α-D-galactosyl-1,4-β-D-glucosylceramide"] null null -1 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC([R])=O)CO[C@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]2(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)2)O[C@]3(C(=O)[O-])(C[C@@H]([C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O)CO)O3)O[C@@H]4(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(=O)C)4))))"
"CPD-15015" "4-hydroxy-2-oxoglutarate" ["4-hydroxy-2-keto-glutarate", "2-keto-4-hydroxyglutarate", "2-oxo-4-hydroxyglutarate", "4-hydroxy-2-ketoglutarate"] "C5H4O6" 160.083 -2 "C(C(=O)C([O-])=O)C(C([O-])=O)O"
"CPD-15016" "(4S)-4-hydroxy-2-oxoglutarate" ["L-4-hydroxy-2-oxoglutarate", "L-4-hydroxy-2-ketoglutarate", "(S)-2-hydroxy-4-oxopentanedioate"] "C5H4O6" 160.083 -2 "C(C(=O)C([O-])=O)[C@@H](C([O-])=O)O"
"CPD-15056" "(Z)-2-aminobutenoate" ["(Z)-2-aminobut-2-enoate", "(Z)-2-aminobutenoic acid", "(Z)-dehydrobutyrine", "(2Z)-2-aminobut-2-enoic acid", "(Z)-2,3-didehydrobutyrine", "anhydrothreonine"] "C4H7NO2" 101.105 0 "C\C=C(C([O-])=O)/[NH3+]"
"CPD-15057" "4-hydroxy-L-glutamate" ["(2S)-2-ammonio-4-hydroxypentanedioate", "hydrogen 4-hydroxy-L-glutamate"] "C5H8NO5" 162.122 -1 "C(C(O)C([O-])=O)[C@H]([NH3+])C(=O)[O-]"
"CPD-15110" "3'-azido-3'-deoxythymidine" ["zidovudine", "AZT", "zidovudinum", "azidothymidine"] "C10H13N5O4" 267.244 0 "Cc1(c(=O)[nH]c(n(c1)[C@H]2(C[C@H](N=[N+]=[N-])[C@@H](CO)O2))=O)"
"CPD-15118" "5-azacytidine" [] "C8H12N4O5" 244.207 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(cnc(N)nc(=O)1))O2)O)O)"
"CPD-15127" "5-deoxy-D-glucuronate" [] "C6H9O6" 177.133 -1 "C(C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)C=O"
"CPD-15157" "5-phospho-D-arabinonohydroxamate" ["5-phospho-D-arabinonohydroxamic acid"] "C5H10NO9P" 259.109 -2 "C(=O)(NO)[C@@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]"
"CPD-15158" "5-hydroxy-CMP" ["5-hydroxycytidine monophosphate"] "C9H12N3O9P" 337.182 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(cc(O)c(N)nc1=O))O2)O)O)"
"CPD-15159" "(6R)-L-erythro-6,7-dihydrobiopterin" ["erythro-quinonoid dihydro-(6H)-biopterin", "erythro-quinoid dihydrobiopterin", "(6R)-erythro-6,7-dihydrobiopterin"] "C9H13N5O3" 239.233 0 "C[C@H](O)[C@H](O)[C@@H]2(/N=c1(c(nc(N)nc(=O)1)NC2))"
"CPD-15180" "a 2-lysophosphatidyl-D-myo-inositol" ["a 1-acyl-sn-glycero-3-phospho-D-myo-inositol"] null null -1 "C([C@H](O)COC([R])=O)OP(=O)([O-])O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-15189" "chenodeoxycholate" ["3α, 7α-dihydroxy-5β-cholanic acid", "chenodeoxycholic acid", "chenodiol", "chenic acid", "CDCA"] "C24H39O4" 391.57 -1 "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](CC[C@](C)23)4))))"
"CPD-15205" "β-D-mannuronate" [] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@H]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-15237" "glucosyl-(heptosyl)₃-glucosyluronate-Kdo₂-lipid A-phosphate" [] "C143H248N2O71P3" 3224.424 -9 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]8([C@H]([C@@H](O[C@H](CO[C@@]7(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]5(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4(O[C@H]([C@@H](CO[C@H]2(O[C@H]([C@@H](O)CO[C@H]1(O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@H](O)[C@H](O)2))O)[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))[C@H](O)4))[C@H](O)5))[C@H](O[C@]6(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C6)C(=O)[O-])C7))[C@H]8OP([O-])([O-])=O)OC[C@@H]9([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O9))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD-15238" "lipid A-core oligosaccharide phosphoethanolamine (hep I)" ["phosphoethanolamine modifed Lipid A", "galactosyl-(glucosyl)₃-(heptosyl)₄-Kdo₂-lipid A-bisphosphate-phosphoethanolamine"] "C164H289N3O92P5" 3929.921 -9 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP(=O)([O-])OP(=O)([O-])OCC[NH3+])[C@H](O[C@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]5(O[C@H](CO[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O)[C@H](O)[C@@H](O)5)))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-15242" "lipid A-core oligosaccharide pyrophosphoethanolamine" [] "C164H289N3O92P5" 3929.921 -9 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]5(O[C@H](CO[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O)[C@H](O)[C@@H](O)5)))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])(=O)OP(OCC[NH3+])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-15244" "3-oxo-(5Z)-tetradecenoyl-CoA" ["3-oxo-5-cis-tetradecenoyl-CoA", "3-oxo-14:1-Δ5-CoA", "3-keto-5-cis-tetradecenoyl-CoA"] "C35H54N7O18P3S" 985.829 -4 "CCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-15291" "(-)-epigallocatechin-3-O-gallate" ["[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate", "(-)-epigallocatechin 3-gallate"] "C22H18O11" 458.378 0 "c1(c(O)c(O)c(O)cc1[C@H]3(Oc4(c(C[C@@H](OC(=O)c2(cc(O)c(O)c(O)c2))3)c(O)cc(O)c4)))"
"CPD-15302" "platensimycin" ["PMN", "(-)-platensimycin"] "C24H26NO7" 440.472 -1 "C[C@]3(C(=O)\C=C/[C@@]24(C[C@@H]1([C@@](C)(O[C@@H](C1)[C@H]23)C4)))(CCC(=O)Nc5(c(O)ccc(C([O-])=O)c(O)5))"
"CPD-15317" "D-ribofuranose 5-phosphate" [] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)[C@@H](O)C(O)O1)"
"CPD-15318" "α-D-ribose 5-phosphate" ["α-D-ribofuranose 5-phosphate"] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O)O1)"
"CPD-15326" "2-oxo-4-phenylbutanoate" ["2-oxo-4-phenylbutyrate"] "C10H9O3" 177.179 -1 "C(=O)([O-])C(=O)CCc1(ccccc1)"
"CPD-15332" "9H-purine-2,6,8-triol" ["urate", "uric acid"] "C5H4N4O3" 168.112 0 "c12(nc(O)[nH]c1c(O)nc(O)n2)"
"CPD-15358" "N-(2,3-dihydroxybenzoyl)-L-serine dimer" ["(2,3-dihydroxybenzoylserine)₂", "O-3-[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(2,3-dihydroxybenzoyl)-L-serine"] "C20H19N2O11" 463.377 -1 "c1(cc(O)c(O)c(c1)C(=O)N[C@@H](CO)C(OC[C@H](NC(=O)c2(cccc(O)c(O)2))C([O-])=O)=O)"
"CPD-15360" "N⁶-(3-methylbut-2-en-1-yl)-2-thioadenosine³⁷ in tRNA" ["tRNA-(2-thio-N⁶-dimethylallyladenosine³⁷)", "a tRNA containing 2-thio-N⁶-dimethylallyladenosine³⁷", "2-thio-N⁶-dimethylallyladenosine³⁷ in tRNA", "2-sulfanyl-N⁶-dimethylallyladenosine³⁷ in tRNA"] null null -2 "CC(C)=CCNc1(nc(S)nc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"CPD-15373" "aldehydo-D-mannose" [] "C6H12O6" 180.157 0 "C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD-15374" "aldehydo-D-glucose" ["(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal", "linear D-glucose"] "C6H12O6" 180.157 0 "C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O"
"CPD-15377" "aldehydo-D-xylose" ["linear D-xylose"] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@@H](O)[C@H](O)CO"
"CPD-15382" "keto-D-fructose" [] "C6H12O6" 180.157 0 "C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD-15384" "L-alanyl-γ-D-glutamyl-L-lysyl-D-alanyl-D-alanine" ["L-Ala-g-D-Glu-L-Lys-D-Ala-D-Ala)", "peptidoglycan pentapeptide"] "C20H36N6O8" 488.54 0 "C[C@H]([NH3+])C(=O)N[C@@H](CCC(N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(N[C@@H](C(=O)[O-])C)=O)=O)C([O-])=O"
"CPD-15390" "2'-deoxyguanosine 3'-monophosphate" ["2'-Deoxyguanosine 3'-(dihydrogen phosphate)", "2'-Deoxyguanosine 3'-phosphate", "2'-deoxy-3'GMP"] "C10H12N5O7P" 345.208 -2 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))C[C@H](OP([O-])(=O)[O-])3)"
"CPD-15391" "2'-deoxyadenosine 3'-monophosphate" ["2'-deoxy-3'AMP", "2'-Deoxy-3'-adenosine monophosphate", "2'-deoxy-3'-adenylic acid"] "C10H12N5O6P" 329.208 -2 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](OP([O-])(=O)[O-])3)"
"CPD-15392" "2'-deoxycytidine 3'-monophosphate" [] "C9H12N3O7P" 305.183 -2 "C(O)[C@@H]2([C@H](C[C@H](n1(ccc(N)nc(=O)1))O2)OP([O-])(=O)[O-])"
"CPD-15393" "2'-deoxyuridine 3'-monophosphate" [] "C9H11N2O8P" 306.168 -2 "C(O)[C@@H]2([C@H](C[C@H](n1(ccc(=O)[nH]c1=O))O2)OP([O-])(=O)[O-])"
"CPD-154" "an N-acyl-D-mannosaminolactone" [] null null 0 "C([C@H]1(OC([C@H]([C@H]([C@@H]1O)O)NC([R])=O)=O))O"
"CPD-15403" "S-adenosyl-S-carboxymethyl-L-homocysteine" ["Cx-SAM", "carboxy-S-adenosyl-L-methionine"] "C16H22N6O7S" 442.446 0 "C([S+](CC([O-])=O)C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))C[C@@H](C([O-])=O)[NH3+]"
"CPD-15417" "novobiocin" [] "C31H35N2O11" 611.624 -1 "CC(C)=CCc1(c(O)ccc(c1)C(NC2(/C(=O)Oc4(c(C(\[O-])=2)ccc(O[C@@H]3(OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@@H](O)3))c(C)4)))=O)"
"CPD-15424" "(O-carbamoyl)adenylate" [] "C11H14N6O8P" 389.241 -1 "C([C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))OP(OC(=O)N)([O-])=O"
"CPD-15435" "(L-threonylcarbamoyl)adenylate" [] "C15H19N6O11P" 490.322 -2 "C[C@@H](O)[C@@H](C([O-])=O)NC(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))([O-])=O"
"CPD-15436" "(5Z)-tetradecenoyl-CoA" ["cis-tetradec-5-enoyl-CoA", "14:1 cis-5", "14:1(n-9)", "(5Z)-tetradec-5-enoyl-CoA"] "C35H56N7O17P3S" 971.845 -4 "CCCCCCCC\C=C/CCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-15479" "a mycothiol S-conjugate" [] null null 0 "CC(=O)N[C@@H](CS[R])C(=O)N[C@H]2([C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))O[C@@H]([C@H]([C@@H]2O)O)CO)"
"CPD-15487" "ferrocyanide" ["hexacyanoferrate II", "hexacyanoferrate(4)-", "hexacyanoferrate(II)"] "C6N6Fe" 211.953 -4 "C(#N)[Fe-4](C#N)(C#N)(C#N)(C#N)C#N"
"CPD-15530" "aldehydo-D-glucuronate" ["aldehydo-D-glucuronic acid"] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]"
"CPD-15544" "N⁷-methylguanosine" ["N⁷-methyl-guanosine", "7-methylguanosine"] "C11H16N5O5" 298.278 1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](CO)[C@@H](O)[C@@H](O)2))3))"
"CPD-15554" "L-homoserine lactone" [] "C4H8NO2" 102.113 1 "C1(C[C@H]([NH3+])C(=O)O1)"
"CPD-15568" "(2E)-tetradec-2-enoyl-CoA" ["(2E)-tetradecenoyl-CoA", "trans-tetradec-2-enoyl-CoA", "2-trans-tetradecenoyl-CoA"] "C35H56N7O17P3S" 971.845 -4 "CCCCCCCCCCC/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-15579" "sulfamate" [] "H2NO3S" 96.081 -1 "NS([O-])(=O)=O"
"CPD-15583" "a nitrile oxide" [] null null 0 "C(#N=O)[R]"
"CPD-15590" "aldehydo-D-galactose" [] "C6H12O6" 180.157 0 "C(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O"
"CPD-15616" "keto-L-sorbose" [] "C6H12O6" 180.157 0 "C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO"
"CPD-15619" "aldehydo-L-fucose" [] "C6H12O5" 164.158 0 "C[C@@H]([C@@H](O)[C@@H](O)[C@@H](C=O)O)O"
"CPD-15629" "aldehydo-D-allose" [] "C6H12O6" 180.157 0 "C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O"
"CPD-15633" "aldehydo-D-galacturonate" [] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"CPD-15660" "3-hydroxypentanoyl-CoA" [] "C26H40N7O18P3S" 863.619 -4 "CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-15688" "(3Z,5E)-dodec-3,5-dienoyl-CoA" ["3-cis, 5-trans-dodecadienoyl-CoA"] "C33H50N7O17P3S" 941.776 -4 "CCCCCC/C=C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-15694" "3-hydroxy-decanoyl-CoA" [] "C31H50N7O18P3S" 933.753 -4 "CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-15699" "aldehydo-L-arabinose" [] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO"
"CPD-157" "(2Z,4E)-2-hydroxy-6-oxonona-2,4-diene-1,9-dioate" ["(2Z,4E)-2-hydroxy-6-oxo-nona-2,4-diene 1,9-dicarboxylate", "(2Z,4E)-2-hydroxy-6-ketononadienedioic acid", "(2Z,4E)-2-hydroxy-6-ketononadienedicarboxylate", "(2Z,4E)-2-hydroxy-6-ketonona-2,4-dienedioate", "(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate"] "C9H8O6" 212.159 -2 "C([O-])(=O)CCC(=O)/C=C/C=C(C([O-])=O)\O"
"CPD-15700" "aldehydo-D-arabinose" [] "C5H10O5" 150.131 0 "C(=O)[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD-15709" "keto-D-fructose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)C(=O)[C@@H](O)[C@@H]([C@H](O)COP([O-])(=O)[O-])O"
"CPD-15711" "β-D-mannopyranose 6-phosphate" ["β-D-mannose-6-P"] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-15761" "β-D-altropyranose" ["β-D-altrose"] "C6H12O6" 180.157 0 "C(O)[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)O1)"
"CPD-15762" "α-D-altropyranose" ["α-D-altrose"] "C6H12O6" 180.157 0 "C(O)[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)O1)"
"CPD-15818" "aldehydo-D-ribose" [] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@H](O)[C@H](O)CO"
"CPD-15826" "keto-D-tagatose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])(=O)[O-]"
"CPD-15828" "keto-L-tagatose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)C(=O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])(=O)[O-]"
"CPD-15829" "α-D-ribopyranose" [] "C5H10O5" 150.131 0 "C1(O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)"
"CPD-15844" "citramalyl-CoA" ["DL-citramalyl-CoA"] "C26H37N7O20P3S" 892.594 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-15846" "malyl-CoA" ["(2R)-4-malyl-CoA"] "C25H35N7O20P3S" 878.568 -5 "CC(C)(C(O)C(NCCC(=O)NCCSC(=O)CC(O)C(=O)[O-])=O)COP(OP(=O)([O-])OC[C@@H]3([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](n1(c2(c(nc1)c(N)ncn2)))O3))([O-])=O"
"CPD-15860" "a holo citrate-lyase" [] null null -3 "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@@H]2([C@@H](O)[C@@H](O[C@@H]1([C@H](O)[C@H](O)[C@@H](COP(=O)([O-])OC[C@H](N[a [citrate-lyase]])C(=O)[a [citrate-lyase]])O1))[C@@H](O2)n4(cnc3(c(N)ncnc34))))[C@@H](O)C(=O)NCCC(=O)NCCS"
"CPD-15861" "a holo malonate-decarboxylase" [] null null -3 "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@@H]2([C@@H](O)[C@@H](O[C@@H]1([C@H](O)[C@H](O)[C@@H](COP(=O)([O-])OC[C@H](N[[an apo malonate decarboxylase acyl-carrier protein]])C(=O)[[an apo malonate decarboxylase acyl-carrier protein]])O1))[C@@H](O2)n4(cnc3(c(N)ncnc34))))[C@@H](O)C(=O)NCCC(=O)NCCS"
"CPD-15867" "L-lyxopyranose" [] "C5H10O5" 150.131 0 "C1(OC(O)[C@H](O)[C@H](O)[C@@H](O)1)"
"CPD-15868" "aldehydo-L-lyxose" [] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@H](O)[C@@H](O)CO"
"CPD-15870" "MoO₂(OH)-molybdopterin cofactor" ["MoO₂-Mo-MPT", "MoO₂Dtpp-mP", "{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-κS)-1,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)molybdate", "MoO₂-molybdopterin cofactor", "MoO₂(OH)Dtpp-mP", "MoO₂(OH)-MPT", "MoCo (dioxyo)", "molybdenum cofactor (dioxyo)"] "C10H10N5O9PS2Mo" 535.25104 -4 "C(OP([O-])(=O)[O-])[C@@H]1(C4(\S[Mo-](=O)(=O)([O-])SC(/[C@H]2([C@@H](O1)Nc3(c(N2)c(=O)[nH]c(N)n3)))=4))"
"CPD-15871" "MoO₂(S)-molybdopterin cofactor" ["MoOOSDtpp-mP", "molybdenum cofactor (xanthine dehydrogenase)", "sulfurated eukaryotic molybdenum cofactor", "Mo(=O)₂(=S)-molybdopterin cofactor"] "C10H10N5O8PS3Mo" 551.31104 -4 "C(OP([O-])(=O)[O-])[C@@H]1(C4(\S[Mo-](=S)([O-])(=O)SC(/[C@H]2([C@@H](O1)Nc3(c(N2)c(=O)[nH]c(N)n3)))=4))"
"CPD-15873" "bis(guanylyl molybdopterin) cofactor" ["bis(molybdopterin guanine dinucleotide)molybdenum cofactor", "Mo(Dtpp-mGDP)₂", "bis-MGD", "bis(molybdopterin guanine dinucleotide)molybdenum", "molybdo-bis(pyranopterin guanine dinucleotide)", "mo-bis(molybdopterin guanine dinucleotide)", "Mo-bisPGD", "Mo-bis(pyranopterin guanosine dinucleotide)"] "C40H44N20O27P4S4Mo" 1584.98 -4 "C(OP([O-])(=O)OP([O-])(=O)OC[C@H]8(O[C@H]%10(Nc%11(nc(N)[nH]c(=O)c(N[C@@H](C9(\S[Mo]4(=O)(SC5(/[C@@H](COP([O-])(=O)OP(=O)([O-])OC[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)n2(cnc3(c(=O)[nH]c(N)nc23))))O[C@@H]6([C@H](C(\S4)=5)Nc7(c(=O)[nH]c(N)nc(N6)7))))SC\8=9))%10)%11))))[C@@H]%12([C@@H](O)[C@@H](O)[C@@H](O%12)n%13(cnc%14(c%13nc(N)[nH]c(=O)%14)))"
"CPD-15874" "bis(molybdenum cofactor)" ["bis(molybdopterin)molybdenum cofactor", "bis-MPT", "bis(molybdopterin)molybdenum", "bis-Mo-MPT"] "C20H20N10O13P2S4Mo" 894.565 -4 "C([C@H]5(O[C@H]7(Nc8(nc(N)[nH]c(=O)c(N[C@@H](C6(\S[Mo]1(=O)(SC2(/[C@@H](COP(=O)([O-])[O-])O[C@@H]3([C@H](C(\S1)=2)Nc4(c(=O)[nH]c(N)nc(N3)4))))SC\5=6))7)8))))OP([O-])(=O)[O-]"
"CPD-15878" "membrane protein integrase" ["MPIase", "N-acetyl-α-D-fucosyl-(1→4)-N-acetyl-β-D-mannosaminouronyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphosphate-diacylglycerol", "ManNAcA-GlcNAc-Fuc4NAc-diphosphate diacylglycerol"] null null -3 "C[C@H]3(O[C@H](O[C@H]1([C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C(=O)[O-])1)O[C@H]2([C@H](O)[C@@H](NC(C)=O)[C@@H](OP(OP([O-])(=O)OC[C@H](COC([R1])=O)OC(=O)[R2])([O-])=O)O[C@H](CO)2)))[C@H](O)[C@@H](O[R])[C@@H](NC(C)=O)3)"
"CPD-15893" "reduced methyl viologen" [] "C12H16N2" 188.272 0 "CN2(\C=C/C(C1(\C=C/N(C)\C=C/1))\C=C/2)"
"CPD-15895" "aldehydo-D-ribose 5-phosphate" ["keto-D-ribose 5-phosphate"] "C5H9O8P" 228.095 -2 "C(=O)[C@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O"
"CPD-15909" "aurachin D" [] "C25H33NO" 363.542 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/Cc2(c(c1(ccccc1[nH]c(C)2))=O)"
"CPD-15916" "purine-6-thiol" ["1,7-dihydro-6H-purine-6-thione", "mercaptopurine", "6-MP", "6-mercaptopurine"] "C5H4N4S" 152.173 0 "c1(nc2(c([nH]1)C(=S)N\C=N/2))"
"CPD-15920" "2-aminopurine" ["9H-purin-2-amine"] "C5H5N5" 135.128 0 "c1(nc(N)nc2([nH]cnc12))"
"CPD-15921" "2-amino-N⁶-hydroxyadenine" ["2-amino-N(6)-hydroxyadenine", "guanine oxime", "2-amino-6-hydroxyaminopurine"] "C5H6N6O" 166.142 0 "c1(nc2(c(NO)nc(N)nc([nH]1)2))"
"CPD-15922" "N⁶-Hydroxyadenine" ["6-hydroxyaminopurine", "N-(7H-purin-6-yl)hydroxylamine", "6-N-hydroxyaminopurine", "N-hydroxyadenine"] "C5H5N5O" 151.127 0 "c1([nH]c2(c(NO)ncnc(n1)2))"
"CPD-15939" "an ipsdienol" ["2-methyl-6-methylene-2,7-octadien-4-ol", "2-methyl-6-methyleneocta-2,7-dien-4-ol", "2-methyl-6-methylideneocta-2,7-dien-4-ol"] "C10H16O" 152.236 0 "C=CC(CC(O)C=C(C)C)=C"
"CPD-15942" "josamycin" [] "C42H70NO15" 829.013 1 "CC(C)CC(=O)O[C@H]3([C@H](C)O[C@@H](O[C@H]2([C@H]([NH+](C)C)[C@@H](O)[C@H](O[C@H]1([C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(C[C@@H](OC(C)=O)[C@@H]1OC)=O))O[C@H](C)2))C[C@](O)(C)3)"
"CPD-15971" "β-lactose" ["β-D-galactopyranosyl-(1→4)-β-D-glucopyranose"] "C12H22O11" 342.299 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1([C@@H](CO)O[C@@H](O)[C@H](O)[C@@H](O)1))O2)"
"CPD-15972" "lactose" ["β-D-galactopyranosyl-(1→4)-D-glucopyranose", "D-lactose", "β-D-Galp-(1→4)-D-Glcp"] "C12H22O11" 342.299 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1([C@@H](CO)OC(O)[C@H](O)[C@@H](O)1))O2)"
"CPD-15975" "D-cellobiose" ["4-O-β-D-glucopyranosyl--D-glucopyranose", "β-D-glucosyl-(1→4)-D-glucose"] "C12H22O11" 342.299 0 "C([C@@H]2([C@H]([C@@H]([C@H]([C@H](O[C@@H]1([C@H](OC([C@@H]([C@H]1O)O)O)CO))O2)O)O)O))O"
"CPD-15978" "D-cellobiose 6'-phosphate" ["D-cellobiose-6'-p", "6'-phospho-β-D-glucosyl-(1,4)-D-glucose"] "C12H21O14P" 420.263 -2 "C(O)[C@H]1(OC([C@@H]([C@H]([C@@H]1O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O))O)O)O)"
"CPD-15979" "D-mannopyranose 6-phosphate" ["D-mannopyranose-6-P"] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(OC(O)[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-15982" "maltose 6'-phosphate" [] "C12H21O14P" 420.263 -2 "C(OP([O-])(=O)[O-])[C@H]2(O[C@H](O[C@H]1([C@H](O)[C@@H](O)C(O)O[C@H](CO)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"CPD-15990" "trehalose" ["D-trehalose"] "C12H22O11" 342.299 0 "C([C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)O)OC2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)))O"
"CPD-15991" "D-trehalose 6-phosphate" ["trehalose phosphate", "trehalose 6-phosphate"] "C12H21O14P" 420.263 -2 "C([C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)O)OC2([C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)))O"
"CPD-160" "a phosphatidyl-N-dimethylethanolamine" [] null null 0 "C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC(=O)[R1])OC(=O)[R2]"
"CPD-16009" "Te⁰" ["elemental tellurium"] null null 0 null
"CPD-16010" "melittin" ["melitten", "forapin", "honeybee melittin", "bee venom melittin"] "C131H235N39O31" 2852.54 6 "CC[C@@H]([C@H](NC(C[NH3+])=O)C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N3([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N)=O)CCC(N)=O)=O)CCC(N)=O)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)Cc2(c1(c(cccc1)[nH]c2)))=O)CO)=O)[C@H](CC)C)=O)CC(C)C)=O)C)=O)CCC3))=O)CC(C)C)=O)=O)[C@H](O)C)=O)[C@H](O)C)=O)CC(C)C)=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)C(C)C)=O)C)=O)=O)C"
"CPD-16013" "2-iminobutanoate" [] "C4H7NO2" 101.105 0 "CCC(C(=O)[O-])=[NH2+]"
"CPD-16015" "2-iminopropanoate" [] "C3H5NO2" 87.078 0 "CC(C(=O)[O-])=[NH2+]"
"CPD-16020" "2-oxo-2'-deoxyadenosine" ["2'-deoxyisoguanosine"] "C10H13N5O4" 267.244 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)nc(=O)[nH]2)))C[C@H](O)3)"
"CPD-16154" "α-D-fructofuranose 1-phosphate" ["α-D-fructofuranose-1-P"] "C6H11O9P" 258.121 -2 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@](COP([O-])([O-])=O)(O)O1)"
"CPD-16168" "N-acetyl-α-D-glucosamine 6-phosphate" [] "C8H14NO9P" 299.174 -2 "CC(=O)N[C@H]1([C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)1)"
"CPD-16183" "N6-benzoyladenine" [] "C12H9N5O" 239.236 0 "c1(ccc(cc1)C(Nc2(c3(c(ncn2)nc[nH]3)))=O)"
"CPD-16184" "β-D-galactosyl-(1→3)-N-acetyl-D-galactosamine" ["T antigen", "β-D-Gal-(1→3)-D-GalNAc", "D-galactosyl-3-N-acetyl-D-galactosamine", "3-O-β-D-galactosyl-N-acetyl-D-galactosamine"] "C14H25NO11" 383.352 0 "CC(N[C@@H]2([C@@H](O[C@@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO))[C@H]([C@@H](CO)OC2O)O))=O"
"CPD-16348" "3-hydroxytetracosanoyl-CoA" [] "C45H78N7O18P3S" 1130.129 -4 "CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD-16398" "an E. coli osmoregulated periplasmic glucan (OPG)" ["an E. coli MDO-D-glucose", "an E. coli membrane derived oligosaccharide"] null null 0 "C(O)[C@H]4(O[C@@H](O[R])[C@H](O[C@@H]3(O[C@H](CO[C@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O))[C@@H](O)[C@H](O)[C@@H](O[C@H]2([C@H](O[R])[C@@H](O)[C@H](O)[C@@H](CO)O2))3))[C@@H](O)[C@H](O)4)"
"CPD-16400" "an osmoregulated periplasmic glucan with phosphoglycerol substituent" ["an MDO-6-(glycerophospho)-D-glucose", "an OPG-6-(sn-1-phosphoglycero)-β-D-glucan", "an E. coli MDO-D-glucose with phosphoglycerol substituent"] null null -2 "C(OP([O-])(=O)[O-])[C@@H](O)COC[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2([C@H]([C@@H]([C@H]([C@@H](O2)O[R])O)O)O))O[C@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O))O)O)"
"CPD-16401" "an E. coli osmoregulated periplasmic glucan with phosphotidylethanolamine substituent" [] null null 0 "C([NH3+])COP(=O)(OC[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@H]3(O[C@@H](O[C@H]1([C@H](O[R])O[C@H](CO)[C@@H](O)[C@H](O)1))[C@H](O[C@H]2([C@H](O[R])[C@@H](O)[C@H](O)[C@@H](CO)O2))[C@@H](O)[C@H](O)3))O4))[O-]"
"CPD-16444" "polymyxin A" [] "C51H101N16O14" 1162.458 5 "CCC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(N[C@H]1(CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](C(O)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC(=O)1))=O)C(C)O"
"CPD-16459" "dihydrogen phosphate" ["H₂PO₄^-"] "H2O4P" 96.987 -1 "O=P(O)([O-])O"
"CPD-16461" "polymyxin M" ["mattacin"] "C51H101N16O14" 1162.458 5 "CCC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H]1(CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](C(O)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC(=O)1))=O)C(C)O"
"CPD-16462" "polymyxin B2" [] "C55H101N16O13" 1194.502 5 "CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD-16463" "polymyxin E1" ["colistin A"] "C53H105N16O13" 1174.512 5 "CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1(CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC(=O)1)"
"CPD-16470" "β-citryl-L-glutamate" [] "C11H11NO10" 317.209 -4 "C([O-])(=O)CC[C@@H](C([O-])=O)NC(=O)C(CC(=O)[O-])(O)CC(=O)[O-]"
"CPD-16491" "2,6-diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine" ["N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide"] "C6H9N5O2" 183.169 0 "CN(C=O)c1(c(O)nc(N)nc(N)1)"
"CPD-16494" "a β-D-Gal-(1→4)-β-D-GlcNAc-(1→3)-[β-D-GlcNAc-(1→6)]-β-D-Gal-(1→4)-β-D-GlcNAc-R" ["a β-D-galactosyl-(1→4)-[N-acetyl-β-D-glucosyl-(1→6)]-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-N-acetyl-D-glucosaminyl-[glycoprotein]", "a β-D-galactosyl-(1,4)-[N-acetyl-β-D-glucosyl-(1,6)]-N-acetyl-β-D-glucosaminyl-(1,3)-β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-R"] null null 0 "CC(=O)N[C@H]5([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)4))[C@H](O)5)"
"CPD-16499" "Fe(III) oxide-hydroxide" ["[FeO(OH)]"] "H16O22Fe8" 814.889 28 "[Fe+3]23(O[Fe+3](O)(O)O)([OH+][Fe+3](O)(O[Fe+3](O)(O)O[Fe+3]1(O)([OH+][Fe+3]([OH+]1)(O[Fe+3](O)(O)O)O[Fe+3](O)(O)O2))[OH+]3)"
"CPD-16500" "[FeO(OH)] monomer" [] "HO2Fe" 88.854 0 "[Fe](=O)O"
"CPD-16501" "6-deoxy-6-sulfo-D-fructose" ["6-deoxy-6-sulphofructose", "6-deoxy-6-sulfofructose"] "C6H11O8S" 243.208 -1 "C(S([O-])(=O)=O)[C@H]1(OC(O)(CO)[C@@H](O)[C@H](O)1)"
"CPD-16502" "6-deoxy-6-sulfo-D-fructose 1-phosphate" ["6-deoxy-6-sulphofructose 1-phosphate", "6-deoxy-6-sulfofructose 1-phosphate"] "C6H10O11PS" 321.172 -3 "C(S(=O)(=O)[O-])[C@H]1(OC(O)(COP([O-])(=O)[O-])[C@@H](O)[C@H](O)1)"
"CPD-16503" "(2R)-3-sulfolactaldehyde" ["(2R)-2-hydroxy-3-oxopropane 1-sulfonate", "D-3-sulfolactaldehyde"] "C3H5O5S" 153.129 -1 "C(=O)[C@@H](O)CS(=O)(=O)[O-]"
"CPD-16517" "azinomycin B" [] "C31H33N3O11" 623.615 0 "Cc1(cccc2(c1cc(OC)cc2C(=O)O[C@H](C(=O)NC(\C(NC(/C(=O)C)=C/O)=O)=C4([C@@H](OC(C)=O)[C@H](O)[C@@H]3(CN34)))[C@]5(C)(CO5)))"
"CPD-16549" "3-(N-morpholino)propanal" ["3-morpholinopropanal"] "C7H13NO2" 143.185 0 "C(C=O)CN1(CCOCC1)"
"CPD-16551" "β-D-ribose 5-phosphate" ["β-D-ribofuranose 5-phosphate", "5-O-phosphono-β-D-ribofuranose"] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)O1)"
"CPD-16566" "keto-L-rhamnulose" [] "C6H12O5" 164.158 0 "C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO"
"CPD-16567" "L-rhamnulofuranose" [] "C6H12O5" 164.158 0 "C[C@@H]1(OC(CO)(O)[C@H](O)[C@@H](O)1)"
"CPD-16569" "kojibiose" ["2-α-D-glucosyl-D-glucose", "α-D-glucopyranosyl-(1->2)-D-glucopyranose"] "C12H22O11" 342.299 0 "C(O)[C@H]2(OC(O)[C@H](O[C@@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O))[C@@H](O)[C@H](O)2)"
"CPD-16577" "β-glucose 1,6-bisphosphate" ["β-glucose-1,6-diphosphate", "β-D-glucose 1,6-P₂", "β-D-glucopyranose 1,6-bisphosphate"] "C6H10O12P2" 336.085 -4 "C(OP([O-])(=O)[O-])[C@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OP(=O)([O-])[O-])"
"CPD-166" "a dolichyl β-D-glucosyl phosphate" [] null null -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(O[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O))([O-])=O)C"
"CPD-16617" "pantethine" [] "C22H42N4O8S2" 554.716 0 "CC(CO)(C)[C@@H](O)C(NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C)=O"
"CPD-16618" "L-malic semialdehyde" ["(3R)-3-hydroxy-4-oxobutanoate"] "C4H5O4" 117.081 -1 "C(C(=O)[O-])[C@@H](O)C=O"
"CPD-16619" "methyl α-D-glucoside 6-phosphate" ["methyl α-D-glucopyranoside 6-phosphate", "αMG6P"] "C7H13O9P" 272.148 -2 "CO[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP([O-])([O-])=O)O)O)O)"
"CPD-16631" "β-tyrosine" ["3-amino-3-(4-hydroxyphenyl)propanoate", "3-amino-3-(4-hydroxyphenyl)propanoic acid"] "C9H11NO3" 181.191 0 "C([O-])(=O)CC(c1(ccc(O)cc1))[NH3+]"
"CPD-16705" "1-monomyristoylglycerol" ["rac-glycerol 1-myristate", "rac-tetradecanoylglycerol", "rac-1-tetradecanoyl monoglyceride", "1-myristoylglycerol racemic mixture", "rac-1-monomyristoylglycerol", "2,3-dihydroxypropyl tetradecanoate", "myristin", "2,3-dihydroxypropyl ester", "rac-1-myristoylglycerol", "monomyristin"] "C17H34O4" 302.453 0 "CCCCCCCCCCCCCC(=O)OCC(O)CO"
"CPD-16713" "2-hydroxypentanoate" ["2-hydroxyvaleric acid", "2-hydroxypentanoic acid", "2-hydroxyvalerate"] "C5H9O3" 117.124 -1 "CCCC(C(=O)[O-])O"
"CPD-16716" "1,3,4-butanetriol" ["2-deoxyerythritol"] "C4H10O3" 106.121 0 "C(CO)C(CO)O"
"CPD-16717" "1-stearoyl-sn-glycerol" ["monostearin", "stearin", "1-monostearin"] "C21H42O4" 358.56 0 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O"
"CPD-16720" "toluquinol" ["2-methylhydroquinol", "methyl-p-hydroquinol", "2,5-dihydroxytoluene", "2-methyl-1,4-benzenediol", "1,4-dihydroxy-2-methylbenzene", "p-toluquinol"] "C7H8O2" 124.139 0 "Cc1(cc(O)ccc(O)1)"
"CPD-16758" "2-or-3 phospho-D-glycerate" [] null null -1 "C(O[R2])[C@@H](O[R1])C(=O)[O-]"
"CPD-16768" "mycosamine" ["3-amino-3-deoxy-D-rhamnose", "3-amino-3,6-dideoxymannose", "3-amino-3,6-dideoxy-D-mannose"] "C6H14NO4" 164.181 1 "C[C@H]1(OC([C@@H](O)[C@H]([C@H](O)1)[NH3+])O)"
"CPD-16843" "4-pregnen-20,21-diol-3-one" ["20-dihydro DOC"] "C21H32O3" 332.482 0 "C[C@@]34([C@H]2(CC[C@@]1(C)([C@@H](CCC(C(O)CO)1)[C@@H]2CCC/3=C\C(=O)CC4)))"
"CPD-16983" "sodium dodecyl sulfate" ["SDS"] "Na(C12H25SO4)" 288.377 0 null
"CPD-16987" "a (3R,4E)-3-hydroxy-2-keto-alk-4-ene" [] null null 0 "CC(=O)[C@H](O)/C=C/[R1]"
"CPD-16989" "(E)-3-penten-2-one" [] "C5H8O" 84.118 0 "C/C=C/C(=O)C"
"CPD-170" "stachyose" ["(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol", "α-D-Galp-(1->6)-α-D-Galp-(1->6)-α-D-Glcp-(1->2)-β-D-Fruf"] "C24H42O21" 666.583 0 "C(O)[C@H]4(O[C@](O[C@H]3(O[C@H](CO[C@@H]2([C@@H]([C@H]([C@H]([C@@H](CO[C@@H]1([C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O))O2)O)O)O))[C@@H](O)[C@H](O)[C@@H](O)3))(CO)[C@H]([C@@H]4O)O)"
"CPD-17006" "D-xylose 5-phosphate" ["5-O-phosphono-D-xylose", "D-xylose 5-(dihydrogen phosphate)", "[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate"] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)C=O"
"CPD-17063" "ferroheme o" [] "C49H56N4O5Fe" 836.852 -2 "C=CC3(\C8(\[N+]4(\[Fe-2]16([N+]5(\C(/C(\CCC(=O)[O-])=C(C)\C(/C=c2(c(C)c([C@@H](O)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)c(\n12)=C\C(\C(/C)=3)=4))=5)=C/c7(n6c(c(C)c(CCC(=O)[O-])7)\C=8))))))"
"CPD-17082" "iron(III)-[N-(2,3-dihydroxybenzoyl)-L-serine] complex" ["ferric 2,3-dihydroxybenzoylserine", "ferric dihydroxybenzoylserine", "dihydroxybenzoylserine-iron", "Fe³⁺-[N-(2,3-dihydroxybenzoyl)-L-serine] complex"] "C10H8NO6Fe" 294.023 0 "c2(cc1(O[Fe+]Oc1c(c2)C(=O)N[C@@H](CO)C(=O)[O-]))"
"CPD-17087" "1,2-dimyristoyl-phosphatidyl-ethanolamine" ["phosphatidylethanolamine (ditetradecanoyl, n-C14:0)"] "C33H66NO8P" 635.86 0 "CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(OCC[NH3+])([O-])=O"
"CPD-171" "a dolichyl β-D-mannosyl phosphate" ["dolichol monophosphate mannose", "β-D-mannopyranose, 1-ester with dolichol dihydrogen phosphate", "D-mannose, ester with dolichol dihydrogen phosphate", "mannosyl phosphoryl dolichol", "mannolipid", "dolichyl mannosyl phosphate", "dolichyl mannopyranosyl phosphate", "dolichyl phosphate D-mannose", "dolichyl D-mannosyl phosphate"] null null -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(=O)([O-])O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))C"
"CPD-17129" "3,6-anhydro-L-galactonate" [] "C6H9O6" 177.133 -1 "C(=O)([O-])[C@@H](O)[C@@H]1(OC[C@H](O)[C@@H](O)1)"
"CPD-17157" "L-galactono-1,5-lactone" [] "C6H10O6" 178.141 0 "C(O)[C@H]1([C@@H](O)[C@@H](O)[C@H](O)C(=O)O1)"
"CPD-17189" "Coα-[α-(adenin-7-yl)]-Coβ-adenosylcobamide" ["pseudoAdoCba", "pseudo-adenosyl cobamide", "pseudocoenzyme B₁₂", "pseudocobalamin"] "C68H95N21O17PCo" 1568.533 0 "C[C@H]4(OP([O-])(=O)O[C@H]1([C@@H](O)[C@H](O[C@H](CO)1)n3(c2(c(N)ncnc2[n+](c3)[Co-3]79%10([N+]%12(/[C@]5(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C(\C(/C)=C%11([C@@](CC(=O)N)([C@H](CCC(N)=O)C(\C=C8(C(C)(C)[C@H](CCC(N)=O)C(\C(/C)=C6([C@@](CCC(NC4)=O)([C@@H](CC(N)=O)[C@H]5N67)C))=[N+]8\9))=[N+]%10%11)C))=%12)))(C[C@@H]%13([C@H]([C@@H](O)[C@@H](O%13)n%14(cnc%15(c%14ncnc%15N)))O))))))"
"CPD-17278" "a [glycerolipid]-stearidonate" ["a [glycerolipid]-(6Z,9Z,12Z,15Z)-octadecatetraenoate"] null null 0 "CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)[a glycerolipid]"
"CPD-17279" "a [glycerolipid]-dicranin" ["a [glycerolipid]-((9Z,12Z,15Z)-octadecatrien-6-ynoate"] null null 0 "CC\C=C/C\C=C/C\C=C/CC#CCCCCC(=O)[a glycerolipid]"
"CPD-17280" "a [glycerolipid]-((9Z,12Z)-octadecadien-6-ynoate" [] null null 0 "CCCCC\C=C/C\C=C/CC#CCCCCC(=O)[a glycerolipid]"
"CPD-17281" "a [glycerolipid]-(8Z,11Z,14Z,17Z)-icosatetraenoate" ["a [glycerolipid]-(8Z,11Z,14Z,17Z)-eicosatetraenoate", "(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl-lipid", "a [glycerolipid]-icosatetraenoate"] null null 0 "CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([a glycerolipid])=O"
"CPD-17282" "a [glycerolipid]-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoate" ["a [glycerolipid]-(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate", "a [glycerolipid]-timnodonic acid", "a [glycerolipid]-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate", "a [glycerolipid]-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid", "a [glycerolipid]-EPA", "a [glycerolipid]-icosapentaenoate", "a [glycerolipid-eicosapentaenoate"] null null 0 "CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)[a glycerolipid]"
"CPD-17283" "a [glycerolipid]-di-homo-γ-linolenate" ["a [glycerolipid]-(di-homo-γ-linolenoate", "a [glycerolipid]-(8Z,11Z,14Z)-icosa-8,11,14-trienoate", "a [glycerolipid]-(8Z,11Z,14Z)-icosatrienoate"] null null 0 "CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)[a glycerolipid]"
"CPD-17284" "a [glycerolipid]-arachidonate" ["a [glycerolipid]-(5Z,8Z,11Z,14Z)-icosatetraenoate", "a [glycerolipid]-arachidonic acid", "a [glycerolipid]-all-cis-icosa-5,8,11,14-tetraenoate", "a [glycerolipid]-(5Z,8Z,11Z,14Z)-icosatetra-5,8,11,14-enoate"] null null 0 "CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)[a glycerolipid]"
"CPD-17285" "a [glycerolipid]-(9Z,12E)-octadecadienoate" ["a [glycerolipid]-trans-Δ12 linoleic acid", "a [glycerolipid]-18:2Δ9cis,12trans", "a [glycerolipid]-(9Z,12E)-octadeca-9,12-dienoate", "a [glycerolipid]-trans-Δ12 linoleate"] null null 0 "CCCCC/C=C/C\C=C/CCCCCCCC([a glycerolipid])=O"
"CPD-17286" "a [glycerolipid]-dimorphecolate" ["a [glycerolipid]-dimorphecolic acid", "a [glycerolipid]-9-hydroxy-18:2Δ10trans,12trans", "a [glycerolipid]-(10E,12E)-9-hydroxyoctadeca-10,12-dienoate"] null null 0 "CCCCC/C=C/C=C/C(CCCCCCCC(=O)[a glycerolipid])O"
"CPD-17292" "a [glycerolipid]-(7Z,10Z,13Z)-hexadecatrienoate" ["a [glycerolipid]-(7Z,10Z,13Z)-hexadecatrienoic acid"] null null 0 "CC\C=C/C\C=C/C\C=C/CCCCCC(=O)[a glycerolipid]"
"CPD-17293" "a [glycerolipid]-(7Z,10Z)-hexadecadienoate" ["a [glycerolipid]-(7Z,10Z)-hexadecadienoic acid"] null null 0 "CCCCC\C=C/C\C=C/CCCCCC(=O)[a glycerolipid]"
"CPD-17294" "a [glycerolipid]-(7Z)-hexadecenoate" ["a [glycerolipid]-(7Z)-hexadecenoic acid", "a [glycerolipid]-cis-7-hexadecenoic acid"] null null 0 "CCCCCCCC\C=C/CCCCCC(=O)[a glycerolipid]"
"CPD-17296" "1-acyl,2-(7Z)-hexadecenoate-monogalactosyldiacylglycerol" [] null null 0 "CCCCCCCC\C=C/CCCCCC(O[C@@H](CO[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO))COC([R])=O)=O"
"CPD-17297" "(7Z,10Z)-hexadecadienoate-sn2-monogalactosyldiacylglycerol" ["(7Z,10Z)-hexadecadienoate-sn2-MGDG", "2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol"] null null 0 "CCCCC\C=C/C\C=C/CCCCCC(O[C@@H](CO[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO))COC([R])=O)=O"
"CPD-17298" "(7Z,10Z,13Z)-sn2-monogalactosyldiacylglycerol" ["(7Z,10Z,13Z)-sn2-MGDG", "(7Z,10Z,13Z)-3-O-beta-D-galactosyl-sn-glycerol"] null null 0 "CC\C=C/C\C=C/C\C=C/CCCCCC(O[C@@H](CO[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO))COC([R])=O)=O"
"CPD-173" "salicyl alcohol" ["saligenin", "2-hydroxybenzyl alcohol", "o-hydroxybenzyl alcohol"] "C7H8O2" 124.139 0 "C(c1(ccccc1O))O"
"CPD-17353" "a meroterpenoid" [] null null 0 null
"CPD-17354" "a [glycerolipid](7Z,10Z,13Z,16Z,19Z)-docosapentaenoate" ["docosapentaenoyl-[glycerolipid]", "a [glycerolipid]-docosapentaenoate", "a [glycerolipid]all-cis-7,10,13,16,19-docosapentaenoate", "a [glycerolipid](7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid", "a [glycerolipid](7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentenoate"] null null 0 "CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)[a glycerolipid]"
"CPD-17355" "a [glycerolipid]-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate" ["a [glycerolipid]-docosahexaenoic acid", "a [glycerolipid]-DHA", "a [glycerolipid]-all-cis-docosa-4,7,10,13,16,19-hexaenoate", "a [glycerolipid]-docosahexaenoate", "a [glycerolipid]-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate", "a docosahexaenoyl-[glycerolipid]"] null null 0 "CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)[a glycerolipid]"
"CPD-17363" "a [glycerolipid]-adrenate" ["a [glycerolipid]-adrenic acid", "a [glycerolipid]-(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate", "a [glycerolipid]-(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid", "a [glycerolipid]-(7Z,10Z,13Z,16Z)-docosatetraenoate", "an anderoyl-[glycerolipid]"] null null 0 "CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)[a glycerolipid]"
"CPD-17366" "a [glycerolipid]-(4Z,7Z,10Z,13Z,16Z)-docosapentaenoate" ["a [glycerolipid]-(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid", "a [glycerolipid]-(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate"] null null 0 "CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)[a glycerolipid]"
"CPD-17396" "a [glycerolipid]-ricinoleate" ["a [glycerolipid]-ricinoleic acid", "a [glycerolipid]-(9Z,12R)-12-hydroxyoctadec-9-enate"] null null 0 "CCCCCC[C@@H](O)C\C=C/CCCCCCCC([a glycerolipid])=O"
"CPD-17397" "a [glycerolipid]-densipolate" ["a [glycerolipid]-densipolic acid", "a [glycerolipid]-(9Z,12R,15Z)-12-hydroxyoctadeca-9,15-dienoate"] null null 0 "CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)[a glycerolipid]"
"CPD-17399" "a [glycerolipid]-auricolate" ["a [glycerolipid]-(11Z,17Z)-14R-hydroxy-eicosa-11,17-dienoate", "a [glycerolipid]-auricolic acid", "a [glycerolipid]-(11Z,17Z)-14R-hydroxy-icosa-11,17-dienoate"] null null 0 "CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC(=O)[a glycerolipid]"
"CPD-17400" "a [glycerolipid]-lesquerolate" ["a [glycerolipid]-(11Z)-14R-hydroxy-docosenoate"] null null 0 "CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC(=O)[a glycerolipid]"
"CPD-17404" "a [glycerolipid]-(11Z)-eicosenoate" [] null null 0 "CCCCCCCC\C=C/CCCCCCCCCC(=O)[a glycerolipid]"
"CPD-17410" "a [glycerolipid]-α-parinarate" ["a [glycerolipid]-α-parinaric acid", "a [glycerolipid]-cis-parinarate"] null null 0 "CC\C=C/C=C/C=C/C=C\CCCCCCCC([a glycerolipid])=O"
"CPD-17413" "a [glycerolipid]-(9Z,12E)-hexadecadienoate" ["a [glycerolipid]-(9Z,12E)-hexadecadienoic acid"] null null 0 "CCC/C=C/C\C=C/CCCCCCCC(=O)[a glycerolipid]"
"CPD-17425" "a dialkyl-thiosulfinate" [] null null 0 "C([R1])S(SC[R2])=O"
"CPD-17449" "a [protein]-2-aminoprop-2-enoate" ["a [protein]-2-aminoacrylate", "a [protein]-α-aminoacrylate", "a [protein]-2-aminoacrylic acid", "a [protein]-2,3-didehydroalanine", "a [protein]-α,β-dehydroalanine", "a [protein]-anhydroserine 2-aminopropenoic acid", "a [protein]-dehydroalanine"] null null 0 "C=C(N[a protein])C(=O)[a protein]"
"CPD-17456" "reduced factor 430" ["nickel (I) porphinoid", "reduced coenzyme F430", "reduced cofactor F430"] "C42H46N6O13Ni" 902.566 -5 "C[C@@]4([C@@H]([C@@H]5(C[C@@]7%10([C@]([C@H](CCC(=O)[O-])C8(\C=C9([C@H]([C@H](CCC(=O)[O-])C2(/N([Ni-3]6([N+]3(/C([C@@H](CC(=O)[O-])[C@H]1(C(\C(\C(CC1)=O)=2)=3))CC\4=[N+]5\6))([N+]7=8))9))CC([O-])=O)))(CC(=O)N%10)C)))CCC([O-])=O)(CC(=O)N)"
"CPD-17483" "1-[(15Z)-tetracos-15-enoyl]-2-acyl-[phosphoglyceride]" ["1-24:1-2-acyl-[glycerolipid]"] null null -1 "CCCCCCCC\C=C/CCCCCCCCCCCCCC(OC[C@@H](OC(=O)[R1])COP([O-])(=O)O[R2])=O"
"CPD-17484" "1-tetracosanoyl-2-acyl-[phosphoglyceride]" ["1-24:0-2-acyl-[phosphoglycerolipid]"] null null -1 "CCCCCCCCCCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)[R1])COP([O-])(=O)O[R2])=O"
"CPD-17485" "1-hexacosanoyl-2-acyl-[phosphoglyceride]" ["1-26:0-2-acyl-[phosphoglycerolipid]"] null null -1 "CCCCCCCCCCCCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)[R1])COP([O-])(=O)O[R2])=O"
"CPD-17486" "1-[(17Z)-hexacos-17-enoyl]-2-acyl-[phosphoglyceride]" ["1-26:1-2-acyl-[phosphoglycerolipid]"] null null -1 "CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)[R1])COP([O-])(=O)O[R2])=O"
"CPD-17518" "mitomycin C" [] "C15H18N4O5" 334.331 0 "Cc4(c(N)c(=O)c3(c(N2(C[C@@H]1(N[C@@H]1[C@@](OC)2[C@H](COC(N)=O)3)))c(=O)4))"
"CPD-17523" "a 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine" ["a 1-palmitoyl-2-acyl-phosphatidylcholine"] null null 0 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)[R])COP(=O)([O-])OCC[N+](C)(C)C"
"CPD-17528" "acarbose" ["Glucobay", "Prandase"] "C25H43NO18" 645.611 0 "C[C@@H]2([C@@H](N[C@@H]1([C@H](O)[C@H]([C@H](O)C(/CO)=C/1)O))[C@H](O)[C@@H](O)[C@H](O2)O[C@H]4([C@H](O)[C@H]([C@@H](O[C@H]3([C@H](O)[C@H](C(O)O[C@H](CO)3)O))O[C@H](CO)4)O))"
"CPD-17530" "α-D-Kdo-(2→4)-α-D-Kdo-(2→6)-lipid A 1-diphosphate" [] "C110H196N2O42P3" 2311.668 -7 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]3([C@H]([C@@H](O[C@H](CO[C@@]2(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]1(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C1)C(=O)[O-])C2))[C@H]3OP([O-])(=O)[O-])OC[C@@H]4([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)(OP([O-])(=O)[O-])[O-])O4))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD-17537" "benzyl viologen" [] "C24H22N2" 338.451 2 "c1([n+](ccc(c1)c3(cc[n+](Cc2(ccccc2))cc3))Cc4(ccccc4))"
"CPD-17546" "a dipeptide with an N-terminal L-arginine" ["L-Arg-L-Xaa"] null null 1 "C(NC(N)=[NH2+])CC[C@H]([NH3+])C(N[C@@H]([R])C(=O)[O-])=O"
"CPD-17573" "syringaldazine" ["4-hydroxy-3,5-dimethoxybenzaldehyde azine"] "C18H20N2O6" 360.366 0 "C(/c1(cc(OC)c(c(OC)c1)O))=N\N=C\c2(cc(OC)c(O)c(OC)c2)"
"CPD-17574" "tetramethoxy azobismethylene quinine" ["TMAMQ"] "C18H18N2O6" 358.35 0 "C(/N=N/C=c1(cc(OC)c(=O)c(OC)c1))=c2(cc(OC)c(c(OC)c2)=O)"
"CPD-17578" "a [glycerolipid]-(9Z,12Z)-hexadeca-9,12-dienoate" [] null null 0 "CCC\C=C/C\C=C/CCCCCCCC(=O)[a glycerolipid]"
"CPD-17583" "a peptidoglycan pentapeptide" ["L-alanyl-γ-D-glutamyl-L-lysyl/meso-2,6-diaminopimeloyl-D-alanyl-D-alanine", "L-Ala-γ-D-Glu-L-Lys/meso-A2pm-D-Ala-D-Ala", "L-alanyl-γ-D-glutamyl-L-lysyl/meso-2,6-diaminoheptanedioyl-D-alanyl-D-alanine"] null null 0 "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](C(N[C@H](C)C(N[C@H](C)C([O-])=O)=O)=O)CCCC([NH3+])[R])C(=O)[O-]"
"CPD-17589" "a phytosphingenine" ["a 4-hydroxy-sphing-8-enine", "a 4-hydroxy-8-sphingenine"] "C18H38NO3" 316.503 1 "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO"
"CPD-17649" "a [4Fe-3S] iron-sulfur cluster" ["an Fe₄-S₃ cluster"] null null 0 null
"CPD-17677" "tranylcypromine" ["Parnate", "Jatrosom"] "C9H11N" 133.193 0 "c1(ccc(cc1)C2(CC(N)2))"
"CPD-177" "a 1-phosphatidyl-1D-myo-inositol 3-phosphate" ["PtdIns3P"] null null -3 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"CPD-17707" "a 4-deoxy-α-L-erythro-hex-4-enopyranuronate-uronate disccharide" [] "C12H14O12" 350.235 -2 "C(C1(\O[C@H]([C@H]([C@H](\C=1)O)O)O[C@@H]2(C(O[C@H]([C@H]([C@H]2O)O)O)C([O-])=O)))([O-])=O"
"CPD-17716" "a linoleate group" [] "C18H32O" 264.45 0 "CCCCC\C=C/C\C=C/CCCCCCCC=O"
"CPD-1772" "2-aminoacetaldehyde" ["aminoacetaldehyde"] "C2H6NO" 60.075 1 "C([NH3+])C=O"
"CPD-17752" "5-nitro benzisoxazole" [] "C7H4N2O3" 164.12 0 "c1(c2(cc([N+]([O-])=O)ccc(on1)2))"
"CPD-17753" "2-cyano-4-nitrophenol" ["4-nitro 2-cyanophenol", "2-hydroxy-5-nitrobenzonitrile"] "C7H4N2O3" 164.12 0 "C(#N)c1(c(O)ccc([N+]([O-])=O)c1)"
"CPD-17767" "a 2,3-bis-O-geranylgeranyl-sn-glycero-phospholipid" [] null null -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COC[C@@H](COP(O[R])([O-])=O)OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"
"CPD-17768" "a C_20,20 archaeol phospholipid" ["a 2,3-bis-O-phytanyl-sn-glycero-phospholipid"] null null -1 "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O[R])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C"
"CPD-17769" "ellagic acid" ["ellagate"] "C14H6O8" 302.197 0 "c4(=O)(c2(cc(O)c(O)c1(oc(c3(c(c12)c(c(O)c(O)c3)o4))=O)))"
"CPD-17926" "a nascent peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"CPD-17927" "a nascent peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"CPD-17931" "a peptidoglycan internal segment with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide" ["peptidoglycan tetrapeptide, glycan chain 1", "peptidoglycan tetrapeptide, glycan chain 2"] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-17947" "a nascent peptidoglycan with L,D cross links (meso-diaminopimelate containing)" [] null null -6 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)(OP(O[C@H]4(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](CCC[C@@H](C(N[C@H](C)C(=O)[O-])=O)NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@H](O[R3])O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)2))3))C)=O)C)C(=O)[O-])C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)4))([O-])=O)[O-]"
"CPD-17968" "a nascent peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate) tripeptide" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"CPD-17969" "a nascent peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(NCC(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"CPD-17985" "a mature peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide" ["GlcNAc-1,6-anhydro-MurNAc-pentapeptide", "GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine) pentapeptide"] null null -2 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C)C(=O)[O-]"
"CPD-17986" "GlcNAc-1,6-anhydro-MurNAc-(L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide" ["a mature peptidoglycan strand with 1,6-anhydro-MurNAc terminus", "GlcNAc-1,6-anhydro-MurNAc-tetrapeptide"] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-17987" "a mature peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate) tripeptide" ["GlcNAc-1,6-anhydro-MurNAc-tripeptide", "GlcNAc-1,6-anhydro-MurNAc- (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate) tripeptide"] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)C(=O)[O-])=O"
"CPD-17988" "a mature peptidoglycan with L,D cross-links (meso-diaminopimelate containing)" [] null null -4 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R3])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](CCC[C@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)C5(OCC([C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)3))4)O5)))C)=O)C)C(=O)[O-])C(=O)[O-])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-17989" "a mature peptidoglycan (meso-DAP containing)" [] null null -4 "C[C@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)C5(OCC([C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4)O5)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-18012" "thymine glycol" ["5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione"] "C5H8N2O4" 160.129 0 "CC1(O)(C(O)NC(=O)NC(=O)1)"
"CPD-18013" "uracil glycol" [] "C4H6N2O4" 146.102 0 "C1(C(O)C(NC(=O)N1)=O)(O)"
"CPD-18014" "5-hydroxy-6-hydrothymine" [] "C5H8N2O3" 144.13 0 "CC1(CNC(=O)NC(=O)1)(O)"
"CPD-18016" "5-hydroxycytosine" [] "C4H5N3O2" 127.102 0 "c1(c(O)c(N)nc(=O)[nH]1)"
"CPD-18017" "5-hydroxyuracil" [] "C4H4N2O3" 128.087 0 "c1(c(O)c([nH]c(=O)[nH]1)=O)"
"CPD-18018" "5,6-dihydroxyuracil" ["isodialuric acid"] "C4H4N2O4" 144.087 0 "c1(O)(c(O)c([nH]c(=O)[nH]1)=O)"
"CPD-18019" "5,6-dihydroxycytosine" [] "C4H5N3O3" 143.102 0 "c1(O)([nH]c(=O)nc(N)c(O)1)"
"CPD-18077" "Glc₃Man₉(GlcNAc)₂-[protein]" ["an [α-D-Glc-(1→2)-α-D-Glc-(1→3)-α-D-Glc-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-{α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)}-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc]-N-Asn-[protein]", "[(glucosyl)₃(mannosyl)₉(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein]"] null null 0 "CC(N[C@H]%14([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%13([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]%12([C@@H](O[C@@H]%11([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O[C@@H]8([C@H](O)[C@H]([C@H](O)[C@@H](CO)O8)O[C@@H]%10([C@H](O[C@@H]9([C@H](O)[C@H]([C@H](O)[C@@H](CO)O9)O))[C@H]([C@H](O)[C@@H](CO)O%10)O))))[C@H]([C@H](O)[C@H](O%11)CO)O))[C@@H](O)[C@@H]([C@H](O%12)CO)O)))[C@@H](CO)O%13)O))[C@H](O)%14))=O"
"CPD-18085" "1,2-dihydro-β-NADP" ["2-dihydro-nicotinamide adenine dinucleotide phosphate", "2DHNADP"] "C21H26N7O17P3" 741.394 -4 "C1(\N(CC(/C(=O)N)=C\C=1)[C@@H]2(O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))C(OP([O-])(=O)[O-])[C@H](O)5))(=O)[O-])(=O)[O-]))"
"CPD-18118" "D-arabinofuranose 5-phosphate" ["D-arabinofuranose 5P"] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)[C@H](O)C(O)O1)"
"CPD-18165" "2-phenylethyl β-D-thiogalactopyranoside" ["PETG", "phenylethyl β-D-thiogalactoside"] "C14H20O5S" 300.369 0 "C(Cc1(ccccc1))S[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2)"
"CPD-18171" "a 1-acyl-2-ricinoleoyl-sn-glycero-3-phosphocholine" ["a 1-acyl-2-[(R)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine"] null null 0 "CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[R])COP(=O)([O-])OCC[N+](C)(C)C"
"CPD-18238" "carboxyphosphate" [] "CHO6P" 139.989 -2 "C(=O)([O-])OP([O-])(=O)O"
"CPD-18252" "an acyl-D-asparagine" [] null null -1 "C([R])C(=O)N[C@H](C(=O)[O-])CC(=O)N"
"CPD-18254" "hydrophilic solute < 900 Da" [] null null 0 null
"CPD-18259" "peptidoglycan dimer with a single pentapeptide stem (meso-diaminopimelate containing)" [] "C59H93N10O34" 1486.43 -3 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C([O-])=O)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)C(O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)[O-])C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-]"
"CPD-18260" "prenylated FMNH₂" ["prenylated reduced flavin mononucleotide", "prenylated flavin mononucleotide"] "C22H29N4O9P" 524.466 -2 "Cc3(c(C)c2(C(C)(C)CCN1(c4(c(=O)[nH]c(=O)[nH]c(N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-])c(c12)c3)4))))"
"CPD-1829" "cob(II)alamin" ["cobalamin", "B12r"] "C62H88N13O14PCo" 1329.36 0 "Cc%10(c(C)cc9(n8([C@H]%12(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]%11([C@@]4(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C5(\C(/C)=C6([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C7(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3]([N+]\2=3)([N+]\4=5)([N+]6=7)[n+](c8)c9c%10)%11)))))))))[C@@H](O)%12))))"
"CPD-183" "gallate" ["gallic acid", "3,4,5-trihydroxybenzoic acid", "3,4,5-trihydroxybenzoate", "pyrogallol-5-carboxylic acid", "pyrogallol-5-carboxylate"] "C7H5O5" 169.113 -1 "C([O-])(=O)c1(cc(c(c(c1)O)O)O)"
"CPD-1831" "acetylenedicarboxylate" ["acetylenedicarboxylic acid", "2-butynedioic acid"] "C4O4" 112.042 -2 "C(C#CC([O-])=O)(=O)[O-]"
"CPD-18345" "a mycobactin" [] null null 0 "C(CCCCCCCCC/C=C/C(=O)N(O)CCCCC(C(OCCC(=O)NC1(CCCCN(O)C(=O)1))=O)NC(C3(\N=C(c2(ccccc(O)2))/OC3))=O)[R]"
"CPD-18346" "cis-vaccenoyl-CoA" ["(Z)-octadec-11-enoyl CoA", "(Z)-11-octadecenoic acyl-CoA", "cis-11-octadecenoic acyl-CoA", "cis-octadec-11-enoic acyl-CoA"] "C39H64N7O17P3S" 1027.953 -4 "CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD-18348" "1-cis-vaccenoyl-sn-glycerol-3-phosphate" ["(Z)-octadec-11-enoylglycerol 3-phosphate", "(Z)-11-octadecenoic acylglycerol 3-phosphate", "cis-11-octadecenoic acylglycerol 3-phosphate", "cis-octadec-11-enoic acylglycerol 3-phosphate"] "C21H39O7P" 434.509 -2 "CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O"
"CPD-18350" "1-palmitoyl-2-palmitoleoyl-sn-glycerol 3-phosphate" ["16:0-16:1-PA", "1-hexadecanoyl-2-(9Z-hexadecenoyl)--sn-glycerol-3-phosphate", "1-palmitoyl-2-palmitoleoyl phosphatidate"] "C35H65O8P" 644.867 -2 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)[O-])=O"
"CPD-18351" "1-cis-vaccenoyl-2-palmitoleoyl-sn-glycerol-3-phosphate" ["18:1-16:1-PA", "1-(11Z-octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycerol-3-phosphate", "1-cis-vaccenoyl-2-palmitoleoyl phosphatidate"] "C37H67O8P" 670.905 -2 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)[O-])=O"
"CPD-18352" "1-palmitoyl-2-cis-vaccenoyl phosphatidate" ["16:0-18:1-PA", "1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate"] "C37H69O8P" 672.921 -2 "CCCCCC\C=C/CCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)[O-])=O"
"CPD-18353" "1,2-bis-cis-vaccenoyl-phosphatidate" ["18:1-18:1-PA", "1,2-(11Z-octadecenoyl)-sn-glycerol-3-phosphate", "1,2-bis-cis-vaccenoyl phosphatidate"] "C39H71O8P" 698.959 -2 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)[O-])=O"
"CPD-18355" "CDP-1,2-bis-cis-vaccenoylglycerol" [] "C48H83N3O15P2" 1004.142 -2 "CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC"
"CPD-18356" "CDP-1-palmitoyl-2-cis-vaccenoylglycerol" [] "C46H81N3O15P2" 978.104 -2 "CCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)COC(=O)CCCCCCCCCCCCCCC"
"CPD-18357" "CDP-1-cis-vaccenoyl-2-palmitoleoylglycerol" [] "C46H79N3O15P2" 976.089 -2 "CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC"
"CPD-18358" "CDP-1-palmitoyl-2-palmitoleoylglycerol" [] "C44H77N3O15P2" 950.051 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC"
"CPD-18359" "phosphatidylglycerolphosphate (1-palmitoyl, 2-palmitoleoyl)" [] "C38H71O13P2" 797.919 -3 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)[O-])=O"
"CPD-18360" "phosphatidylglycerolphosphate (1-palmitoyl, 2-cis-vaccenoyl)" [] "C40H75O13P2" 825.972 -3 "CCCCCC\C=C/CCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)[O-])=O"
"CPD-18361" "phosphatidylglycerol (1-palmitoyl, 2-palmitoleoyl)" [] "C38H72O10P" 719.955 -1 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-18362" "phosphatidylglycerol (1-palmitoyl, 2-cis-vaccenoyl)" [] "C40H76O10P" 748.008 -1 "CCCCCC\C=C/CCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-18363" "phosphatidylserine (1-palmitoyl, 2-palmitoleoyl)" [] "C38H71NO10P" 732.953 -1 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18364" "phosphatidylserine (1-cis-vaccenoyl, 2-palmitoleoyl)" [] "C40H73NO10P" 758.991 -1 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18365" "phosphatidylserine (1-palmitoyl, 2-cis-vaccenoyl)" [] "C40H75NO10P" 761.007 -1 "CCCCCC\C=C/CCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18366" "phosphatidylserine (1,2-bis-cis-vaccenoyl)" [] "C42H77NO10P" 787.045 -1 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18367" "phosphatidylethanolamine (1-palmitoyl, 2-palmitoleoyl)" [] "C37H72NO8P" 689.951 0 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+])=O"
"CPD-18368" "phosphatidylethanolamine (1-cis-vaccenoyl, 2-palmitoleoyl)" [] "C39H74NO8P" 715.989 0 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+])=O"
"CPD-18369" "phosphatidylethanolamine (1-palmitoyl, 2-cis-vaccenoyl)" [] "C39H76NO8P" 718.005 0 "CCCCCC\C=C/CCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[NH3+])=O"
"CPD-18370" "phosphatidylethanolamine (1,2-bis-cis-vaccenoyl)" ["phosphatidylethanolamine (dioctadec-11-enoyl, n-C18:1)"] "C41H78NO8P" 744.043 0 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+])=O"
"CPD-18371" "phosphatidylethanolamine (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)" [] "C38H74NO8P" 703.978 0 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC[C@H]1([C@H](C1)CCCCCC))COP([O-])(=O)OCC[NH3+])=O"
"CPD-18372" "phosphatidylethanolamine (1-palmitoyl, 2-lactobacilloyl)" [] "C40H78NO8P" 732.032 0 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCCC1(C(C1)CCCCCC))COP([O-])(=O)OCC[NH3+])=O"
"CPD-18373" "phosphatidylglycerol (1-palmitoyl, 2-cis-9,10-methylene hexadecanoyl)" [] "C39H74O10P" 733.981 -1 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC[C@H]1([C@H](C1)CCCCCC))COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-18374" "cardiolipin (1,3-bispalmitoyl, 2,4-bis-cis-vaccenoyl)" [] "C77H144O17P2" 1403.922 -2 "CCCCCC\C=C/CCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)=O"
"CPD-18375" "cardiolipin (1,3-palmitoyl, 2,4-cis-9,10-methylene hexadecanoyl)" [] "C75H140O17P2" 1375.868 -2 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC[C@H]1([C@H](C1)CCCCCC))COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC[C@H]2([C@H](C2)CCCCCC))=O"
"CPD-18379" "1-myristoyl-sn-glycerol 3-phosphate" ["1-tetradecanoyl-sn-glycerol 3-phosphate", "1-myristoylglycerol 3-phosphate"] "C17H33O7P" 380.417 -2 "CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]"
"CPD-18380" "1-myristoyl-2-palmitoleoyl-sn-glycerol 3-phosphate" ["1-myristoyl-2-palmitoleoyl phosphatidate"] "C33H61O8P" 616.814 -2 "CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(CCCCCCCCCCCCC)=O)COP([O-])(=O)[O-]"
"CPD-18387" "CDP-1-myristoyl-2-palmitoleoylglycerol" [] "C42H73N3O15P2" 921.997 -2 "CCCCCC\C=C/CCCCCCCC(O[C@@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)COC(=O)CCCCCCCCCCCCC)=O"
"CPD-18388" "CDP-1,2-dimyristoylglycerol" [] "C40H71N3O15P2" 895.959 -2 "CCCCCCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCCCCCCCC"
"CPD-18390" "1-palmitoyl-2-myristoyl phosphatidate" [] "C33H63O8P" 618.83 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(CCCCCCCCCCCCC)=O"
"CPD-18391" "CDP-1-palmitoyl-2-myristoylglycerol" [] "C42H75N3O15P2" 924.013 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O)OC(=O)CCCCCCCCCCCCC"
"CPD-18392" "phosphatidylglycerol (1-myristoyl, 2-palmitoleoyl)" [] "C36H68O10P" 691.901 -1 "CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(CCCCCCCCCCCCC)=O)COP([O-])(=O)OC[C@@H](O)CO"
"CPD-18393" "phosphatidylglycerol (1-palmitoyl, 2-myristoyl)" [] "C36H70O10P" 693.917 -1 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(CCCCCCCCCCCCC)=O"
"CPD-18394" "phosphatidylglycerol (1-cis-vaccenoyl, 2-palmitoleoyl)" [] "C40H74O10P" 745.992 -1 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-18396" "phosphatidylglycerol (1,2-bis-cis-vaccenoyl)" ["phosphatidylglycerol (dioctadec-11-enoyl, n-C18:1)"] "C42H78O10P" 774.046 -1 "CCCCCC\C=C/CCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-18397" "phosphatidylglycerolphosphate (1-myristoyl, 2-palmitoleoyl)" [] "C36H67O13P2" 769.865 -3 "CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(CCCCCCCCCCCCC)=O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)[O-]"
"CPD-18398" "phosphatidylglycerolphosphate (1-palmitoyl, 2-myristoyl)" [] "C36H69O13P2" 771.881 -3 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)[O-]"
"CPD-18399" "phosphatidylglycerolphosphate (1-cis-vaccenoyl, 2-palmitoleoyl)" [] "C40H73O13P2" 823.956 -3 "CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](OC(CCCCCCC\C=C/CCCCCC)=O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)[O-]"
"CPD-18400" "phosphatidylglycerolphosphate (1,2-bis-cis-vaccenoyl)" [] "C42H77O13P2" 852.01 -3 "CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](OC(CCCCCCCCC\C=C/CCCCCC)=O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)[O-]"
"CPD-18401" "phosphatidylserine (1,2-dimyristoyl)" [] "C34H65NO10P" 678.862 -1 "CCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18402" "phosphatidylserine (1-myristoyl, 2-palmitoleoyl)" [] "C36H67NO10P" 704.9 -1 "CCCCCC\C=C/CCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18403" "phosphatidylethanolamine (1-myristoyl, 2-palmitoleoyl)" [] "C35H68NO8P" 661.898 0 "CCCCCC\C=C/CCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[NH3+])=O"
"CPD-18404" "phosphatidylethanolamine (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)" [] "C36H70NO8P" 675.925 0 "CCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC[C@H]1([C@H](C1)CCCCCC))COP([O-])(=O)OCC[NH3+])=O"
"CPD-18405" "phosphatidylglycerol (1-myristoyl, 2-cis-9,10-methylene hexadecanoyl)" [] "C37H70O10P" 705.928 -1 "CCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCC[C@H]1([C@H](C1)CCCCCC))COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-18406" "phosphatidylglycerol (1-palmitoyl, 2-lactobacilloyl)" [] "C41H78O10P" 762.035 -1 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCC[C@H]1([C@H](C1)CCCCCC))COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD-1843" "(S)-3-hydroxybutanoate" ["(S)-hydroxybutanoate", "(S)-3-hydroxybutanoic acid", "(S)-3-hydroxybutyric acid"] "C4H7O3" 103.097 -1 "C[C@@H](CC([O-])=O)O"
"CPD-18499" "magnesium hydrogenphosphate" ["magnesium hydrogen orthophosphate", "magnesium phosphate dibasic"] "Mg(PHO4)" 120.284 0 null
"CPD-185" "(1Z,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate" ["2-hydroxy-4-carboxymuconate", "4-carboxy-2-hydroxymuconate", "2-hydroxy-4-carboxy-hexa-2,4-dienedioate", "OMAenol", "(2E,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioate", "4-carboxy-2-hydroxyhexa-2,4-dienedioate"] "C7H3O7" 199.096 -3 "C(\C=C(\C=C(C([O-])=O)/O)/C([O-])=O)([O-])=O"
"CPD-18500" "calcium hydrogenphosphate" ["calcium phosphate dibasic"] "Ca(PHO4)" 136.05899 0 null
"CPD-18501" "zinc hydrogenphosphate" [] "Zn(PHO4)" 161.359 0 null
"CPD-18518" "a nonphenolic arylglycerol β-aryl ether lignin fragment" [] null null 0 "COc2(cc([R2])ccc(OC(C(c1(cc(OC)c(O[R1])cc1))O)CO)2)"
"CPD-18529" "6-O-acetyl-α-D-glucopyranosyl-(1→4)-D-glucose" [] "C14H24O12" 384.336 0 "CC(=O)OC[C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2([C@@H]([C@H](C(O[C@@H]2CO)O)O)O))"
"CPD-18565" "a 2-(long-chain fatty acyl)-3-mycolipenoyl-trehalose" ["a 2,3-diacyltrehalose"] null null 0 "C([R2])CCCCCCCCCCCCCC(O[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO))CO)O)OC(=O)C(\C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[R1]))=O"
"CPD-18567" "a 2-(long-chain fatty acyl)-2',3,4',6-tetramycolipenoyl-trehalose" [] null null 0 "C([R5])CCCCCCCCCCCCCC(O[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2(O[C@@H]([C@H]([C@@H]([C@H]2OC(=O)C(\C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[R4])O)OC(=O)C(\C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[R1])CO))COC(=O)C(\C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[R3])O)OC(=O)C(\C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[R2]))=O"
"CPD-18579" "PGL-tb" ["triglycosyl dimycocerosyl phenolphthiocerol", "a [2,3,4-tri-O-methyl-α-L-fucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→3)-2-O-methyl-α-L-rhamnopyranosyl] dimycocerosyl phenol-phthiocerol", "dimycocerosyl triglycosyl phenolphthiocerol"] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c4(ccc(O[C@@H]3(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@H](OC)1))[C@@H](O)2))[C@@H](OC)3))cc4))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18588" "(L-alanyl)adenylate" ["L-alanyl-adenylate"] "C13H19N6O8P" 418.302 0 "C[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-18601" "a 2,3-diacyltrehalose" [] null null 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)[R2])OC(=O)[R1])))O"
"CPD-18602" "a pentaacyltrehalose" ["polyacyltrehalose", "PAT"] null null 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1OC(=O)[R2])O)OC(=O)[R1])O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)[R5])O)OC(=O)[R4])OC(=O)[R3])))O"
"CPD-18607" "a β-D-mannosyl phosphomycoketide" [] null null -1 "C([R])CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1)"
"CPD-18612" "a dimycocerosyl phthiocerol" ["DIM A"] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCCCC[R2])C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18648" "L-glutamate γ-hydroxamate" ["L-glutamic acid γ-hydroxamic acid", "L-γ-glutamyl hydroxamate", "glutamyl-γ-hydroxamate", "glutamic acid γ-monohydroxamate", "glutamate-γ-hydroxamic acid", "glutamate-γ-hydroxamate", "γ-glutamyl hydroxamate", "glutamine hydroxamate", "L-glutamic acid gamma-monohydroxamate", "L-5-N-hydroxyglutamine", "L-glutamate γ-monohydroxamate"] "C5H10N2O4" 162.145 0 "C(NO)(CC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18649" "L-glutamate γ-methyl ester" ["5-methyl L-glutamate", "glutamic acid, 5-methylester"] "C6H11NO4" 161.157 0 "COC(CC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-18651" "a dimycocerosyl phthiodiolone" ["DIM B"] null null 0 "C(CCCCCCCCCCCCCC[C@@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CCCCCCCCCCCCC[R4])C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CCCCCCCCCCCCC[R3])CCCC[C@H](C)C(=O)C[R1])[R2]"
"CPD-18661" "L-selenaproline" ["selenazolidine-4-carboxylic acid"] "C4H7NO2Se" 180.065 0 "C1([NH2+][C@@H](C[Se]1)C(=O)[O-])"
"CPD-18669" "a dimycocerosyl phenolphthiocerol" [] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c1(ccc(O)cc1))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18679" "mycoside B" ["C102-monoglycosyl dimycocerosyl phenolphthiocerol", "C102-(2-O-methyl-α-L-rhamnopyranosyl) dimycocerosyl phenol-phthiocerol", "C102-PGL", "C102-dimycocerosyl monoglycosyl phenolphthiocerol"] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c2(ccc(O[C@@H]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H](OC)1))cc2))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18680" "an (α-L-rhamnopyranosyl) dimycocerosyl phenol-phthiocerol" ["demethylmycoside B"] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c2(ccc(O[C@@H]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)1))cc2))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18681" "an [α-L-rhamnopyranosyl-(1→3)-2-O-methyl-α-L-rhamnopyranosyl] dimycocerosyl phenol-phthiocerol" ["L-rhamnosyl-mycoside B", "PGL-2S"] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c3(ccc(O[C@@H]2(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)1))[C@@H](OC)2))cc3))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18682" "an [α-L-fucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→3)-2-O-methyl-α-L-rhamnopyranosyl] dimycocerosyl phenol-phthiocerol" [] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c4(ccc(O[C@@H]3(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)1))[C@@H](O)2))[C@@H](OC)3))cc4))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18683" "a [2-O-methyl-α-L-fucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→3)-2-O-methyl-α-L-rhamnopyranosyl] dimycocerosyl phenol-phthiocerol" [] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c4(ccc(O[C@@H]3(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](OC)1))[C@@H](O)2))[C@@H](OC)3))cc4))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18684" "a [2,4-di-O-methyl-α-L-fucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→3)-2-O-methyl-α-L-rhamnopyranosyl] dimycocerosyl phenol-phthiocerol" [] null null 0 "C(CCCCCCCCCCCC[C@@H]([R4])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c4(ccc(O[C@@H]3(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H](OC)1))[C@@H](O)2))[C@@H](OC)3))cc4))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([R3])CCCCCCCCCCCCC[R5])CCCC[C@H](C)[C@H](OC)C[R1])=O)[R6]"
"CPD-18692" "PGL-1" ["[3,6-di-O-methyl-β-D-glucopyranosyl-(1→4)-2,3-di-O-methyl-α-L-rhamnopyranosyl-(1→3)-3-O-methyl-α-L-rhamnopyranosyl] dimycocerosyl phenol-phthiocerol"] null null 0 "C(CCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O[C@H](CCCCCCCCCCCCCCCCc4(ccc(O[C@@H]3(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@H](O[C@@H]1(O[C@H](COC)[C@@H](O)[C@H](OC)[C@@H](O)1))[C@@H](OC)[C@@H](OC)2))[C@@H](OC)3))cc4))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CCCCCCCCCCCCC[R1])CCCC[C@H](C)[C@H](OC)CC)=O)[R2]"
"CPD-18696" "a mycoketide-CoA" [] null null -4 "C([R])CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-187" "4-hydroxy-4-methyl-2-oxoglutarate" ["4-hydroxy-4-carboxy-2-oxovalerate", "4-hydroxy-4-methyl-2-ketoglutarate", "HMG"] "C6H6O6" 174.11 -2 "CC(O)(CC(C([O-])=O)=O)C([O-])=O"
"CPD-18702" "a 2-(long-chain-fatty acyl)-trehalose" [] null null 0 "C([R])CCCCCCCCCCCCCC(O[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO))CO)O)O))=O"
"CPD-18715" "2'-palmitoyl/stearoyl-2-O-sulfo-α,α-trehalose" ["2'-palmitoyl/stearoyl-trehalose-2 sulfate"] null null -1 "C([R])CCCCCCCCCCCCCC(O[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS([O-])(=O)=O))CO)O)O))=O"
"CPD-18717" "3-sulfolactaldehyde" ["2-hydroxy-3-oxopropane 1-sulfonate"] "C3H5O5S" 153.129 -1 "C(=O)C(O)CS(=O)(=O)[O-]"
"CPD-18718" "(2S)-3-sulfolactaldehyde" ["(2S)-2-hydroxy-3-oxopropane 1-sulfonate", "L-3-sulfolactaldehyde"] "C3H5O5S" 153.129 -1 "C(=O)[C@H](O)CS(=O)(=O)[O-]"
"CPD-18719" "D-fructofuranose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(OC(CO)(O)[C@@H](O)[C@H](O)1)"
"CPD-18720" "α-D-fructofuranose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@](CO)(O)[C@@H](O)[C@H](O)1)"
"CPD-18727" "rifampicin" ["rifampin", "3-[(4-methylpiperazin-1-yl)iminomethyl]rifamycin"] "C43H58N4O12" 822.951 0 "C[C@@H]5([C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)/C=C/O[C@]2(C)(C(=O)c3(c4(c(O)c(/C=N/N1(CC[NH+](C)CC1))c(c(O)c(c([O-])c(C)c(O2)3)4)NC(=O)C(/C)=C/C=C/5))))"
"CPD-18734" "5-phospho-D-arabinonate" [] "C5H8O9P" 243.087 -3 "C(=O)([O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]"
"CPD-18739" "diphenyl ether" [] "C12H10O" 170.21 0 "c1(ccc(cc1)Oc2(ccccc2))"
"CPD-18804" "a peptidoglycan internal segment (with L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine tetrapeptide)" [] null null -4 "C[C@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-18805" "a mature peptidoglycan (with L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine tetrapeptide) (non-reducing terminus)" [] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@H]([C@@H](O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O[R])NC(=O)C))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-18807" "a nascent peptidoglycan (meso-DAP containing)" [] null null -6 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)4))([O-])=O)(=O)[O-]"
"CPD-18808" "a nascent peptidoglycan (meso-DAP containing) with GlcNAc non-reducing terminus" [] "C92H147N7O27P2" 1845.151 -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"CPD-18809" "a mature peptidoglycan with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-glycine) tetrapeptide" [] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(NCC(=O)[O-])=O)C(=O)[O-])=O"
"CPD-18866" "a 3-(1-hydroxyethyl) chlorophyllide d" [] null null -2 "C([R2])([R1])CC6(\C7(/C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C)=6)/N=7)))))))"
"CPD-18867" "a bacteriochlorophyllide c" [] null null -2 "C([R2])([R1])CC6(\C7(/C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)[O-])[C@H](C)C(\N=1)=C(C)\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C)=6)/N=7)))))))"
"CPD-18899" "a chlorophyll a" [] null null -1 "C=Cc1(c(C)c4(\C=C7([C@@H](C)[C@H](CCC(=O)O[R])C(\C6(/[C@@H-](C(OC)=O)C(=O)c5(c(C)c2(\n([Mg]n(c1\C=C3(C(/C)=C(CC)/C(\C=2)=N3))4)c\5=6))))=N7)))"
"CPD-189" "a CMP-N-acyl-neuraminate" [] null null -2 "C(OP(OC1(C[C@H](O)[C@@H](NC(=O)[R])[C@@H](O1)[C@H](O)[C@H](O)CO)C(=O)[O-])(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(N)nc2=O))O3)O)O)"
"CPD-18901" "D-myo-inositol (2,3,4,5) tetrakisphosphate" ["1D-myo-inositol (2,3,4,5) tetrakisphosphate", "myo-inositol (2,3,4,5) tetrakisphosphate", "Ins(2,3,4,5)P₄", "I(2,3,4,5)P₄"] "C6H8O18P4" 492.013 -8 "[C@@H]1(O)([C@H](O)[C@@H](OP([O-])(=O)[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP([O-])([O-])=O)1)"
"CPD-18902" "D-myo-inositol (2,4,5) trisphosphate" ["1D-myo-inositol (2,4,5) trisphosphate", "I(2,4,5)P₃"] "C6H9O15P3" 414.049 -6 "[C@@H]1(O)([C@H](O)[C@@H](OP([O-])(=O)[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP([O-])([O-])=O)1)"
"CPD-18903" "D-myo-inositol (2,5) bisphosphate" ["I(2,5)P₂", "1D-myo-inositol (2,5) bisphosphate", "inositol (2,5) bisphosphate"] "C6H10O12P2" 336.085 -4 "[C@@H]1(O)([C@H](O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)1)"
"CPD-18906" "molybdenum cofactor (within MsrP)" [] null null -2 "C(OP([O-])(=O)[O-])[C@@H]1(C4(\S[Mo](OC(N)C[C@@H](C(=O)[R4])N[R3])(O)(=O)(SC[C@H](N[R1])C([R2])=O)SC(/C2(\[C@@H](O1)Nc3(c(/N=2)c(=O)[nH]c(N)n3)))=4))"
"CPD-18909" "β-1,2-D-mannobiose" ["β-D-mannopyranosyl-(1→2)-D-mannopyranose", "2-O-β-D-mannopyranosyl-D-mannopyranose"] "C12H22O11" 342.299 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))C(O)O2)"
"CPD-18966" "dehydrodiconiferyl alcohol" ["DCA"] "C20H22O6" 358.39 0 "COc1(cc(ccc(O)1)C2(Oc3(c(C(CO)2)cc(/C=C/CO)cc(OC)3)))"
"CPD-18967" "dehydrodiconiferyl aldehyde" ["DCA-L", "(2E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylaldehyde"] "C20H20O6" 356.374 0 "COc1(cc(ccc(O)1)C2(Oc3(c(C(CO)2)cc(/C=C/C=O)cc(OC)3)))"
"CPD-18968" "dehydrodiconiferyl acid" ["DCA-C", "(2E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylate"] "C20H19O7" 371.366 -1 "COc1(cc(ccc(O)1)C2(Oc3(c(C(CO)2)cc(/C=C/C([O-])=O)cc(OC)3)))"
"CPD-18969" "dehydrodiconiferyl acid ketone" ["DCA-CL", "(2E)-3-[3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate"] "C20H17O7" 369.35 -1 "COc1(cc(ccc(O)1)C2(Oc3(c(C(C=O)2)cc(/C=C/C([O-])=O)cc(OC)3)))"
"CPD-18970" "dehydrodiconiferyl acid carboxylate" ["DCA-CC", "5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate"] "C20H16O8" 384.342 -2 "COc1(cc(ccc(O)1)C2(Oc3(c(C(C([O-])=O)2)cc(/C=C/C([O-])=O)cc(OC)3)))"
"CPD-18991" "pentan-2-ol" ["2-pentyl alcohol", "2-pentanol"] "C5H12O" 88.149 0 "CCCC(O)C"
"CPD-190" "N-acetyl-α-D-glucosaminyl-diphosphodolichol" ["N-acetyl-α-D-glucosaminyldiphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(C)CCOP(OP(O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))(=O)[O-])(=O)[O-]"
"CPD-19093" "a leucoanthocyanidin" [] null null 0 "c3(c([R2])c([R1])c(C2(Oc1(c([R9])c(c([R7])c(c1C(C2O)O)[R6])[R8])))c([R5])c([R4])3)[R3]"
"CPD-19111" "3-(6-sulfo-α-D-quinovosyl)-sn-glycerol" [] "C9H17O10S" 317.287 -1 "C(O)[C@@H](O)CO[C@@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CS(=O)(=O)[O-])O1)O)"
"CPD-19144" "(7Z)-hexadecenoyl-CoA" ["cis-hexadec-7-enoyl-CoA", "(7Z)-hexadec-7-enoyl-CoA", "16:1 cis-7", "16:1(n-9)"] "C37H60N7O17P3S" 999.899 -4 "CCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19147" "(7Z)-tetradecenoyl-CoA" ["14:1-Δ7-CoA", "cis-7-tetradecenoyl-CoA", "14:1(n-7)-CoA", "(7Z)-tetradec-7-enoyl-CoA"] "C35H56N7O17P3S" 971.845 -4 "CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19148" "(5Z)-dodecenoyl-CoA" ["12:1-Δ5-CoA", "cis-5-dodecenoyl-CoA", "12:1(n-7)-CoA", "(5Z)-dodec-5-enoyl-CoA"] "C33H52N7O17P3S" 943.792 -4 "CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19150" "(2E,5Z)-dodec-2,5-dienoyl-CoA" ["12:2-Δ2,Δ5-CoA", "2-trans,5-cis-dodecenoyl-CoA", "(2E,5Z)-dodecenoyl-CoA"] "C33H50N7O17P3S" 941.776 -4 "CCCCCC\C=C/C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19151" "(S)-3-hydroxy-(5Z)-dodecenoyl-CoA" ["(S)-3-hydroxy-12:1-Δ5-CoA", "(S)-3-hydroxy-5-cis-dodecenoyl-CoA"] "C33H52N7O18P3S" 959.791 -4 "CCCCCC\C=C/C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19153" "3-oxo-(5Z)-dodecenoyl-CoA" ["3-oxo-12:1-Δ5-CoA", "3-oxo-5-cis-dodecenoyl-CoA"] "C33H50N7O18P3S" 957.775 -4 "CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19154" "(S)-3-hydroxy-(7Z)-tetradecenoyl-CoA" ["(S)-3-hydroxy-14:1-Δ7-CoA", "(S)-3-hydroxy-7-cis-tetradecenoyl-CoA"] "C35H56N7O18P3S" 987.845 -4 "CCCCCC\C=C/CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19155" "(S)-3-hydroxy-(9Z)-hexadecenoyl-CoA" ["(S)-3-hydroxy-16:1-Δ9-CoA", "(S)-3-hydroxy-9-cis-hexadecenoyl-CoA"] "C37H60N7O18P3S" 1015.898 -4 "CCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19157" "3-oxo-(7Z)-tetradecenoyl-CoA" ["3-oxo-14:1-Δ7-CoA", "3-oxo-7-cis-tetradecenoyl-CoA"] "C35H54N7O18P3S" 985.829 -4 "CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19158" "3-oxo-(9Z)-hexadecenoyl-CoA" ["3-oxo-16:1-Δ9-CoA", "3-oxo-9-cis-hexadecenoyl-CoA"] "C37H58N7O18P3S" 1013.883 -4 "CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19159" "(S)-3-hydroxy-(11Z)-octadecenoyl-CoA" ["(S)-3-hydroxy-18:1-Δ11-CoA", "(S)-3-hydroxy-11-cis-octadecenoyl-CoA"] "C39H64N7O18P3S" 1043.952 -4 "CCCCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19160" "3-oxo-(11Z)-octadecenoyl-CoA" ["3-oxo-18:1-Δ11-CoA", "3-oxo-11-cis-octadecenoyl-CoA"] "C39H62N7O18P3S" 1041.936 -4 "CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19161" "(2E,7Z)-tetradec-2,7-enoyl-CoA" ["14:2-Δ2,Δ7-CoA", "2-trans,7-cis-tetradecenoyl-CoA", "(2E,7Z)-tetradecenoyl-CoA"] "C35H54N7O17P3S" 969.83 -4 "CCCCCC\C=C/CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19162" "(2E,9Z)-hexadec-2,9-enoyl-CoA" ["16:2-Δ2,Δ9-CoA", "2-trans,9-cis-hexadecenoyl-CoA", "(2E,9Z)-hexadecenoyl-CoA"] "C37H58N7O17P3S" 997.883 -4 "CCCCCC\C=C/CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19163" "(2E,11Z)-octadec-2,11-enoyl-CoA" ["18:2-Δ2,Δ11-CoA", "2-trans,11-cis-octadecenoyl-CoA", "(2E,11Z)-octadecenoyl-CoA"] "C39H62N7O17P3S" 1025.937 -4 "CCCCCC\C=C/CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19167" "3-oxo-(7Z)-hexadecenoyl-CoA" ["3-oxo-16:1-Δ7-CoA", "3-oxo-7-cis-hexadecenoyl-CoA"] "C37H58N7O18P3S" 1013.883 -4 "CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19168" "(S)-3-hydroxy-(7Z)-hexadecenoyl-CoA" ["(S)-3-hydroxy-16:1-Δ7-CoA", "(S)-3-hydroxy-7-cis-hexadecenoyl-CoA"] "C37H60N7O18P3S" 1015.898 -4 "CCCCCCCC\C=C/CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19169" "3-oxo-(9Z)-octadecenoyl-CoA" ["3-oxo-18:1-Δ9-CoA", "3-oxo-9-cis-octadecenoyl-CoA"] "C39H62N7O18P3S" 1041.936 -4 "CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19170" "(2E,7Z)-hexadec-2,7-dienoyl-CoA" ["16:2-Δ2,Δ7-CoA", "2-trans,7-cis-hexadecenoyl-CoA", "(2E,7Z)-hexadecenoyl-CoA"] "C37H58N7O17P3S" 997.883 -4 "CCCCCCCC\C=C/CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19171" "(S)-3-hydroxy-(9Z)-octadecenoyl-CoA" ["(S)-3-hydroxy-18:1-Δ9-CoA", "(S)-3-hydroxy-9-cis-octadecenoyl-CoA"] "C39H64N7O18P3S" 1043.952 -4 "CCCCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19172" "(2E,9Z)-octadec-2,9-enoyl-CoA" ["18:2-Δ2,Δ9-CoA", "2-trans,9-cis-octadecenoyl-CoA", "(2E,9Z)-octadecenoyl-CoA"] "C39H62N7O17P3S" 1025.937 -4 "CCCCCCCC\C=C/CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19179" "(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate" ["3',8-cH2GTP"] "C10H12N5O14P3" 519.151 -4 "C(OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])[C@H]1(O[C@H]2(N3(c4(nc(N)[nH]c(=O)c(N[C@H]([C@](O)1[C@@H](O)2)3)4))))"
"CPD-19186" "an O⁴-methylthymine in DNA" ["a DNA 4-O-methylthymine", "a DNA containing 4-O-methylthymine", "DNA 4-O-methylthymine"] null null -2 "Cc1(c(OC)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))"
"CPD-19217" "S-(hydroxysulfenamide)glutathione" ["GSNHOH"] "C10H17N4O7S" 337.327 -1 "C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-19233" "3,3',5,5'-tetramethoxydiphenoquinone" ["coerulignone", "cerulignone", "TMPQ"] "C16H16O6" 304.299 0 "COc2(cc(c1(cc(OC)c(=O)c(OC)c1))cc(OC)c(=O)2)"
"CPD-19235" "α-D-ribose 1-(acetamidomethylphosphonate) 5-triphosphate" ["5-triphospho-α-D-ribosyl-1-(2-N-acetamidomethylphosphonate)"] "C8H14NO17P4" 520.09 -5 "CC(=O)NCP([O-])(=O)O[C@@H]1([C@@H]([C@@H]([C@H](O1)COP([O-])(OP([O-])(=O)OP(=O)([O-])[O-])=O)O)O)"
"CPD-19236" "α-D-ribose-1-(2-N-acetamidomethylphosphonate) 5-phosphate" ["1-(2-N-acetamidomethylphosphonato) 5-phospho-α-D-ribose"] "C8H14NO11P2" 362.146 -3 "CC(=O)NCP([O-])(=O)O[C@@H]1([C@@H]([C@@H]([C@H](O1)COP([O-])([O-])=O)O)O)"
"CPD-19237" "N-methylacetamide" [] "C3H7NO" 73.094 0 "CC(=O)NC"
"CPD-19240" "[(1S)-1-acetamidoethyl]phosphonate" [] "C4H8NO4P" 165.085 -2 "CC(=O)N[C@@H](P([O-])([O-])=O)C"
"CPD-19241" "[(R)-1-aminoethyl]phosphonate" [] "C2H7NO3P" 124.056 -1 "C[C@H]([NH3+])P([O-])([O-])=O"
"CPD-19242" "[(1R)-1-acetamidoethyl]phosphonate" [] "C4H8NO4P" 165.085 -2 "CC(=O)N[C@H](P([O-])([O-])=O)C"
"CPD-19243" "(2-acetamidoethyl)phosphonate" [] "C4H8NO4P" 165.085 -2 "CC(=O)NCCP([O-])([O-])=O"
"CPD-19259" "minocycline" ["7-dimethylamino-6-demethyl-6-deoxytetracycline"] "C23H26N3O7" 456.474 -1 "CN(C)c2(ccc(O)c1(C(\[O-])=C3([C@H](Cc12)C[C@H]4([C@@](C3=O)(O)C(=O)C(\C(=O)N)=C([C@@H]([NH+](C)C)4)\[O-]))))"
"CPD-19296" "cefsulodin" [] "C22H20N4O8S2" 532.542 0 "C([n+]1(ccc(C(=O)N)cc1))C3(\CS[C@@H]4([C@H](NC([C@@H](c2(ccccc2))S(O)(=O)=O)=O)C(=O)N(C(/C([O-])=O)=3)4))"
"CPD-19297" "polymyxin B" [] null null 0 null
"CPD-19298" "N,N',N'',N'''-tetraacetyl chitotetraose" ["chitotetraose", "tetra-N-acetyl chitotetraose"] "C32H54N4O21" 830.793 0 "CC(=O)N[C@@H]4([C@@H](O)[C@H](O[C@H]1([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@H]2([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]3(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(C)=O)3)CO))))[C@@H](CO)OC4O)"
"CPD-19299" "N,N',N'',N''',N''''-pentaacetyl chitopentaose" ["chitopentaose", "penta-N-acetyl chitopentaose"] "C40H67N5O26" 1033.987 0 "CC(=O)N[C@H]1([C@H](O)O[C@H](CO)[C@H]([C@H](O)1)O[C@@H]5(O[C@@H]([C@@H](O[C@H]2([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@H]3([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O3)O[C@@H]4(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(C)=O)4)CO))))[C@H](O)[C@@H](NC(C)=O)5)CO))"
"CPD-19300" "N,N',N'',N''',N'''',N'''''-hexaacetyl chitohexaose" ["chitohexaose", "hexa-N-acetyl chitohexaose"] "C48H80N6O31" 1237.182 0 "CC(=O)N[C@H]1(C(O)O[C@H](CO)[C@H]([C@H](O)1)O[C@H]2([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O2)O[C@@H]6(O[C@@H]([C@@H](O[C@H]3([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O3)O[C@H]4([C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O4)O[C@@H]5(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(C)=O)5)CO))))[C@H](O)[C@@H](NC(C)=O)6)CO)))"
"CPD-19318" "diferric dicitrate" ["di-iron dicitrate", "[Fe₂(Cit₂)]^2-"] null null 0 null
"CPD-19319" "daptomycin" ["Cubicin"] "C72H98N17O26" 1617.664 -3 "CCCCCCCCCC(=O)N[C@@H](Cc2(c1(ccccc1[nH]c2)))C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H]4([C@@H](C)OC([C@H](CC(=O)c3(c(N)cccc3))NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(CNC([C@H](CC(=O)[O-])NC([C@@H](C)NC([C@H](CC(=O)[O-])NC(=O)[C@@H](NC(CNC(=O)4)=O)CCC[NH3+])=O)=O)=O)=O)[C@H](C)CC([O-])=O)=O))CC(N)=O"
"CPD-19329" "[(Chol-P-GalNAc)-(Chol-P-GalNAc)-(Rib-ol)-P-Glc-AATGal]_n-PP-undecaprenol" ["{[6-O-(choline-phospho)-N-acetyl-α-D-galactosaminyl]-(1→3)-[6-O-(choline-phospho)-N-acetyl-β-D-galactosaminyl]-[6-O-(phosphoribitol)]-β-D-glucosyl-(1→3)-2-acetamido-4-amino-2,4,6-trideoxy-β-D-galactosyl}_n-diphospho-ditrans,octacis-undecaprenol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C)[NH3+])O[C@@H]8(O[C@H](COP(OC[C@H]([C@H]([C@H](CO[C@H]2([C@@H]([C@H]([C@H]([C@H](O2)COP(OCC[N+](C)(C)C)([O-])=O)O)O[C@@H]3([C@@H]([C@H]([C@H]([C@H](O3)COP(OCC[N+](C)(C)C)([O-])=O)O[C@@H]4([C@@H]([C@H]([C@H]([C@H](O4)C)[NH3+])O[C@@H]7(O[C@H](COP(OC[C@H]([C@H]([C@H](CO[C@H]5([C@@H]([C@H]([C@H]([C@H](O5)COP(OCC[N+](C)(C)C)([O-])=O)O)O[C@@H]6([C@@H]([C@H]([C@H]([C@H](O6)COP(OCC[N+](C)(C)C)([O-])=O)O[R])O)NC(C)=O))NC(C)=O))O)O)O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)7))NC(C)=O))O)NC(C)=O))NC(C)=O))O)O)O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)8))NC(C)=O)"
"CPD-19330" "[(Chol-P-GalNAc)-(Chol-P-GalNAc)-(D-Ala-Rib-ol)-P-Glc-AATGal]_n-PP-undecaprenol" ["{[6-O-(choline-phospho)-N-acetyl-α-D-galactosaminyl]-(1→3)-[6-O-(choline-phospho)-N-acetyl-β-D-galactosaminyl]-[6-O-(D-alanyl-phosphoribitol)]-β-D-glucosyl-(1→3)-2-acetamido-4-amino-2,4,6-trideoxy-β-D-galactosyl}_n-diphospho-ditrans,octacis-undecaprenol"] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C)[NH3+])O[C@@H]%10(O[C@H](COP(OC[C@@H](O[C@@H]2([C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O))[C@H]([C@H](CO[C@H]3([C@@H]([C@H]([C@H]([C@H](O3)COP(OCC[N+](C)(C)C)([O-])=O)O)O[C@@H]4([C@@H]([C@H]([C@H]([C@H](O4)COP(OCC[N+](C)(C)C)([O-])=O)O[C@@H]5([C@@H]([C@H]([C@H]([C@H](O5)C)[NH3+])O[C@@H]9(O[C@H](COP(OC[C@@H](O[C@@H]6([C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(C)=O))[C@H]([C@H](CO[C@H]7([C@@H]([C@H]([C@H]([C@H](O7)COP(OCC[N+](C)(C)C)([O-])=O)O)O[C@@H]8([C@@H]([C@H]([C@H]([C@H](O8)COP(OCC[N+](C)(C)C)([O-])=O)O[R])O)NC(C)=O))NC(C)=O))OC([C@H]([NH3+])C)=O)O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)9))NC(C)=O))O)NC(C)=O))NC(C)=O))OC([C@H]([NH3+])C)=O)O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)%10))NC(C)=O)"
"CPD-19347" "[β-D-glucuronosyl-(1→3)-N-acetyl-α-D-galactosaminyl]_n-diphospho-ditrans,octacis-undecaprenol" ["[β-D-GlcA-(1→3)-α-D-GalNAc]_n-diphospho-ditrans,octacis-undecaprenol"] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]4(O[C@H](C(=O)[O-])[C@H](O[C@@H]2([C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3(O[C@H](C(=O)[O-])[C@H](O[R])[C@H](O)[C@@H](O)3))NC(C)=O))[C@H](O)[C@@H](O)4))NC(C)=O)"
"CPD-19352" "a polyisoprenyl-wall teichuronic acid (B. subtilis 168)" ["[β-D-glucuronosyl-(1→4)-β-D-glucuronosyl-(1→3)-N-acetyl-α-D-galactosaminyl-(1→6)-N-acetyl-β-D-galactosaminyl]_n-β-D-glucuronosyl-(1→4)-β-D-glucuronosyl-(1→3)-N-acetyl-α-D-galactosaminyl-(1→6)-N-acetyl-α-D-galactosaminyl-diphospho-ditrans,octacis-undecaprenol", "[β-D-GlcA-(1→4)-β-D-GlcA-(1→3)-α-D-GalNAc-(1→6)-β-D-GalNAc]-β-D-GlcA-(1→4)-β-D-GlcA-(1→3)-α-D-GalNAc-(1→6)-α-D-GalNAc-diphospho-ditrans,octacis-undecaprenol"] null null -6 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]8(O[C@H](CO)[C@H](O)[C@H](O[C@@H]7(O[C@H](C(=O)[O-])[C@@H](O[C@@H]6(O[C@H](C(=O)[O-])[C@@H](O[C@H]2([C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@@H]3(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)4))[C@@H](NC(=O)C)5))O)O)NC(C)=O))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H](O)7))[C@@H](NC(=O)C)8))O)O)NC(C)=O))([O-])=O"
"CPD-19353" "bacitracin A" [] "C66H103N17O16S" 1422.704 0 "CC[C@H](C)[C@H]([NH3+])C1(\SC[C@H](\N=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H]4(CCCCNC([C@@H](NC([C@H](NC(=O)[C@H](Cc2(nc[nH]c2))NC(=O)[C@@H](Cc3(ccccc3))NC(=O)[C@H]([C@H](CC)C)NC([C@@H](CCC[NH3+])NC(=O)4)=O)CC([O-])=O)=O)CC(=O)N)=O))"
"CPD-19395" "γ-L-glutamyl-glycylglycine" ["γ-L-Glu-Gly-Gly"] "C9H14N3O6" 260.226 -1 "C(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O"
"CPD-194" "4-nitrophenyl phosphate" ["para-nitrophenyl phosphate", "nitrophenol-P", "NO2-phen-P", "nitrophenol-phosphate", "p-nitrophenyl phosphate", "pNPP"] "C6H4NO6P" 217.074 -2 "c1(cc(OP([O-])(=O)[O-])ccc([N+](=O)[O-])1)"
"CPD-19411" "(2S)-2-amino-4-pentenoate" ["(2S)-2-amino-4-pent-4-enoate", "L-allylglycine"] "C5H9NO2" 115.132 0 "C=CC[C@H]([NH3+])C(=O)[O-]"
"CPD-19425" "oxomaritinamine" [] "C16H19NO3" 273.331 0 "COc1(c(O)cc2(CN4(CCC3(c(c1)2)(CCC(CC34)=O))))"
"CPD-19426" "noroxomaritidine" ["8-hydroxy-9-methoxy-4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one"] "C16H17NO3" 271.315 0 "COc1(c(O)cc2(CN4(CCC3(c(c1)2)(\C=C/C(CC34)=O))))"
"CPD-19427" "normaritidine" [] "C16H19NO3" 273.331 0 "COc1(c(O)cc2(CN4(CCC3(c(c1)2)(\C=C/C(CC34)O))))"
"CPD-19461" "cyclobis-(1→6)-α-nigerosyl" ["cyclic tetrasaccharide IV", "cyclobis-(1→3)-α-isomaltosyl", "cycloalternan"] "C24H40O20" 648.568 0 "C(O)[C@H]2(O[C@@H]1(OC[C@H]5(O[C@H](O[C@@H]4([C@@H](O)[C@@H](OC[C@H]3(O[C@H](O[C@H]([C@@H](O)1)[C@H](O)2)[C@H](O)[C@@H](O)[C@H](O)3))O[C@H](CO)[C@@H](O)4))[C@H](O)[C@@H](O)[C@H](O)5)))"
"CPD-19472" "an (E)-ω-(methylsulfanyl)alkanal oxime" [] null null 0 "CS[R]CC/C=N/O"
"CPD-19473" "a 1-(methylsulfanyl)-n-aci-nitroalkane" ["a 1-(methylthio)-n-aci-nitroalkane", "an n-(methylsulfanyl)alkan-1-ylideneazinate"] null null 0 "CS[R]CCC=[N+](O)[O-]"
"CPD-19474" "a (Z)-1-(glutathion-S-yl)-N-hydroxy-ω-(methylsulfanyl)alkan-1-imine" [] null null -1 "CS[R]CCC(\SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)=N\O"
"CPD-19475" "a (Z)-1-(L-cysteinylglycin-S-yl)-N-hydroxy-ω-(methylsulfanyl)alkan-1-imine" [] null null 0 "CS[R]CCC(\SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N\O"
"CPD-19482" "a 2-[(ω-methylsulfanyl)alkyl]malate" ["a 2-[(ω-methylthio)alkyl]malate"] null null -2 "CS[R]CC(CC([O-])=O)(O)C(=O)[O-]"
"CPD-19483" "a 3-[(ω-methylsulfanyl)alkyl]malate" ["a 3-[(ω-methylthio)alkyl]malic acid", "a 3-[(ω-methylthio)alkyl]malate"] null null -2 "C(C(C[R]SC)C(O)C(=O)[O-])(=O)[O-]"
"CPD-19484" "a 2-[(ω-methylsulfanyl)alkyl]maleate" ["a 2-[(ω-methylthio)alkyl]maleate"] null null -2 "CS[R]CC(\C(=O)[O-])=C\C([O-])=O"
"CPD-19485" "an ω-(methylsulfanyl)-2-oxoalkanoate" ["an ω-(methylthio)-2-oxoalkanoate"] null null -1 "CS[R]CC(C([O-])=O)=O"
"CPD-195" "octanoate" ["C-8 acid", "n-caprylic acid", "caprylic acid", "capryloate", "1-heptanecarboxylic acid", "neo-fat 8", "octanoic acid", "n-octanoic acid", "octanoate (n-C8:0)", "n-octic acid", "octoic acid", "n-octylic acid"] "C8H15O2" 143.205 -1 "CCCCCCCC(=O)[O-]"
"CPD-19512" "isothiocyanate" ["isothiocyanic acid"] "CNS" 58.078 -1 "C(=[N-])=S"
"CPD-19513" "bis(5'-adenosyl) diphosphate" ["Ap2A", "diadenosine pyrophosphate", "adenosine-5'-diphospho-5'-adenosine", "diadenosine 5',5'''-P1,P2-diphosphate", "diadenosine 5',5'-diphosphate", "diadenosine 5',5'''-diphosphate"] "C20H24N10O13P2" 674.416 -2 "C(OP(=O)([O-])OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))[C@H]6(O[C@@H](n4(c5(c(nc4)c(N)ncn5)))[C@H](O)[C@H](O)6)"
"CPD-19517" "αNeuNAc-(2→3)-βGal-(1→4)-βGlcNAc-(1→3)-βGal-(1→4)-βGlcNAc-R" ["NeuNAca2→3Galβl→4GlcNAcβ1→3Galβl→4GlcNAc-R"] null null -1 "CC(=O)N[C@@H]5([C@H](C[C@](C(=O)[O-])(O[C@@H]1([C@@H](O)[C@@H](O[C@H](CO)[C@H](O)1)O[C@@H]4([C@@H](CO)O[C@@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H](CO)O[C@H]([C@H](NC(C)=O)[C@@H](O)2)O[R]))O[C@H](CO)[C@H](O)3))[C@H](NC(C)=O)[C@@H](O)4)))O[C@H]5[C@H](O)[C@H](O)CO)O)"
"CPD-19542" "tetraethylammonium" [] "C9H24N" 146.295 1 "CC[N+](CC)(CC)CC.C"
"CPD-19547" "N-propargylglycine" ["(S)-2-(prop-2-ynylamino)acetate", "(2S)-2-(ethynylamino)propanoate"] "C5H6NO2" 112.108 -1 "C#CN[C@H](C(=O)[O-])C"
"CPD-19571" "dibenziodolium" ["iodonium diphenyl chloride", "(1,1'-biphenyl)-2,2'-diyliodonium", "2,2'-biphenylyleneiodonium", "diphenyleneiodonium"] "C12H8I" 279.1 1 "c1(ccc3(c(c1)c2(c(cccc2)[I+]3)))"
"CPD-196" "octanoyl-CoA" ["Octanoyl-CoA (n-C8:0CoA)", "capryloyl-CoA"] "C29H46N7O17P3S" 889.7 -4 "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19659" "tridecanoate" ["C13:0", "tridecanoic acid"] "C13H25O2" 213.339 -1 "CCCCCCCCCCCCC([O-])=O"
"CPD-19670" "a thermozeaxanthin" ["a zeaxanthin glucoside ester"] null null 0 "CC(C)C[R]CCC(=O)OC[C@@H]3([C@@H](O)[C@H](O)[C@@H](O)C(O[C@@H]2(CC(/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[C@H](O)CC(/C)=1))/C(C)(C)C2))O3)"
"CPD-19683" "an N-acetyl-β-D-glucosaminyl-(1,3)-[N-acetyl-β-D-glucosyl-(1,6)]-β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-R" ["an N-acetyl-β-D-glucosaminyl-1,3-[N-acetyl-β-D-glucosyl-1,6]-β-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-[glycoprotein]"] null null 0 "CC(=O)N[C@H]4([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)3))[C@H](O)4)"
"CPD-19703" "4H-imidazole" [] "C3H4N2" 68.078 0 "C1(\C\N=C/N=1)"
"CPD-19712" "mesoheme" [] "C34H34N4O4Fe" 618.514 -2 "CCc1(c(C)c5(\C=C6(C(/C)=C(CCC(=O)[O-])/C7(\C=c8(c(CCC(=O)[O-])c(C)c2(\n([Fe-2]4(n(c1\C=C3(C(/C)=C(CC)/C(\C=2)=[N+]3/4))5)([N+]/6=7))8))))))"
"CPD-19745" "glycolaldehyde phosphate" [] "C2H3O5P" 138.016 -2 "C(OP([O-])(=O)[O-])C=O"
"CPD-19747" "3-aminobutanoyl-CoA" ["3-aminobutyryl-CoA"] "C25H40N8O17P3S" 849.616 -3 "CC([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-19751" "2-formylpyridine" ["2-pyridaldehyde", "picolinal", "picolinic aldehyde", "picolinaldehyde", "2-pyridinecarboxaldehyde", "2-picolinaldehyde", "pyridine-2-aldehyde"] "C6H5NO" 107.112 0 "C(=O)c1(ccccn1)"
"CPD-19753" "2-dehydro-3-deoxy-D-octonate" ["keto-3-deoxy-D-manno-octulosonate", "3-deoxy-D-manno-octulosonate", "keto-3-deoxy-D-manno-oct-2-ulosonate"] "C8H13O8" 237.186 -1 "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C([O-])=O"
"CPD-19763" "2,3,5-trichloro-6-(glutathion-S-yl)-hydroquinone" ["GS-TriCH", "S-glutathionyl-TriCH", "S-glutathionyl-trichloro-p-hydroquinone"] "C16H17N3O8SCl3" 517.745 -1 "C(Sc1(c(O)c(Cl)c(Cl)c(O)c(Cl)1))[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-19766" "factor 430" ["nickel (I) porphinoid", "factor F430", "cofactor F430", "coenzyme F430"] "C42H46N6O13Ni" 901.558 -2 "C[C@@]4([C@@H]([C@@H]5(C[C@@]7%10([C@]([C@H](CCC(=O)[O-])C8(\C=C9([C@H]([C@H](CCC(=O)[O-])C2(/N([Ni]6([N+]3(/C([C@@H](CC(=O)[O-])[C@H]1(C(\C(\C(CC1)=O)=2)=3))CC\4=[N+]5\6))([N+]7=8))9))CC([O-])=O)))(CC(=O)N%10)C)))CCC([O-])=O)(CC(=O)N)"
"CPD-19786" "a 2-acylphloroglucinol" [] null null 0 "C([R])(c1(c(cc(cc1O)O)O))=O"
"CPD-19787" "a 2-acyl-4-prenylphloroglucinol" ["4-dimethylallyl-acylphloroglucinol"] null null -1 "CC(C)=CCc1(c(cc(c(c1O)C([R])=O)O)[O-])"
"CPD-19788" "a 2-acyl-4,6-bisprenylphloroglucinol" [] null null -1 "CC(C)=CCc1(c(c(c(c(c1[O-])CC=C(C)C)O)C([R])=O)O)"
"CPD-198" "an N-long-chain-fatty-acyl-L-glutamate" [] null null -2 "C(CCCCCCCCCCCC(=O)N[C@@H](CCC([O-])=O)C(=O)[O-])[R]"
"CPD-19809" "2,2'-piperazine-1,4-diylbisethanesulfonate" ["PIPES", "2,2'-piperazine-1,4-diyldiethanesulfonate"] "C8H16N2O6S2" 300.344 -2 "C1(N(CCN(CCS(=O)(=O)[O-])C1)CCS(=O)([O-])=O)"
"CPD-19814" "tuberonic acid glucoside" ["12-hydroxyjasmonate 12-O-β-D-glucoside"] "C18H27O9" 387.406 -1 "C(O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))C\C=C/CC2(C(=O)CCC2CC([O-])=O)"
"CPD-19821" "a 12-hydroxyjasmonoyl-L-amino acid" [] null null -1 "C(O)C\C=C/CC1(C(=O)CCC1CC(N[C@@H]([R])C([O-])=O)=O)"
"CPD-19832" "3-amino-3-phenylpropanoyl-CoA" [] "C30H42N8O17P3S" 911.686 -3 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC([NH3+])c1(ccccc1))=O)COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD-19841" "2-deoxy-D-glucono-1,5-lactone" [] "C6H10O5" 162.142 0 "C(O)[C@H]1(OC(C[C@H]([C@@H]1O)O)=O)"
"CPD-19853" "an (2R)-2-alkyl-3-oxoalkanoate" [] null null -1 "C(=O)([O-])[C@H]([R1])C(=O)[R2]"
"CPD-19854" "a cis-3-alkyl-4-alkyloxetan-2-one" [] null null 0 "[C@H]1([R2])(OC(=O)[C@H]([R1])1)"
"CPD-19877" "D-erythronate" ["(2R,3R)-2,3,4-trihydroxybutanoate"] "C4H7O5" 135.096 -1 "C(O)[C@@H](O)[C@@H](O)C([O-])=O"
"CPD-19886" "a 2,6-di-O-(α-D-mannosyl)-1-phosphatidyl-1D-myo-inositol" ["PIM2"] null null -1 "C(O)[C@H]3(O[C@H](O[C@@H]2([C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1(O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO))[C@H](OP(=O)([O-])OC[C@@H](COC(=O)[R1])OC(=O)[R2])2))[C@H]([C@H]([C@@H]3O)O)O)"
"CPD-19916" "showdomycin" ["2-β-D-ribofuranosylmaleimide", "3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrole-2,5-dione"] "C9H11NO6" 229.189 0 "C2(\C(NC(C(/[C@H]1([C@@H]([C@@H]([C@@H](CO)O1)O)O))=2)=O)=O)"
"CPD-19941" "a 2-oxo-3-(phosphooxy)propyl 3-oxoalkanoate" ["a 2-oxo-3-(phosphooxy)propyl medium-chain 3-oxo-fatty acid"] null null -2 "C([R])C(CC(=O)OCC(=O)COP([O-])(=O)[O-])=O"
"CPD-19942" "a 3-hydroxy-2-oxopropyl 3-oxoalkanoate" [] null null 0 "C([R])C(CC(=O)OCC(=O)CO)=O"
"CPD-19943" "a (4-alkanoyl-5-oxo-2H-furan-3-yl)methyl phosphate" [] null null -2 "C([R])C(C1(C(=O)OCC(COP([O-])([O-])=O)=1))=O"
"CPD-19944" "a [(3S,4R)-4-alkanoyl-5-oxooxolan-3-yl]methyl phosphate" [] null null -2 "C([R])C([C@H]1([C@H](COP([O-])([O-])=O)COC(=O)1))=O"
"CPD-19952" "piperacillin" [] "C23H26N5O7S" 516.54803 -1 "CCN1(CCN(C(=O)C(=O)1)C(=O)N[C@H](c2(ccccc2))C(=O)N[C@@H]4(C(=O)N3([C@H](SC(C)(C)[C@H](C(=O)[O-])3)4)))"
"CPD-19953" "cefoperazone" [] "C25H26N9O8S2" 644.656 -1 "CCN1(C(=O)C(=O)N(CC1)C(=O)N[C@H](c2(ccc(cc2)O))C(=O)N[C@H]5(C(=O)N4(C(C([O-])=O)=C(CSc3(nnnn(C)3))CS[C@@H]45)))"
"CPD-2" "Cs⁺" ["cesium(I)", "Cs^I"] "Cs" 132.905 1 "[Cs+]"
"CPD-20033" "1,N²-ethenoguanine" ["1,N(2)-ethenoguanine", "1,4-dihydro-9H-imidazo[1,2-a]purin-9-one", "epsilonG", "εG"] "C7H5N5O" 175.149 0 "c1(cn2(c(n1)[nH]c3([nH]cnc(c(=O)2)3)))"
"CPD-20034" "1,N⁶-ethanoadenine" ["1,N(6)-ethanoadenine", "EA"] "C7H7N5" 161.166 0 "C2(C\N=C1(c3([nH]cnc(\N=C/N12)3)))"
"CPD-20035" "1-methyl-dAMP" ["N¹-methyl-2'deoxyadenosine 5'-monophosphate", "1-methyldeoxyadenosine monophosphate"] "C11H14N5O6P" 343.235 -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])[O-])[C@@H](O)C3)))=N)"
"CPD-20036" "1-methyl-dATP" ["N¹-methyl-2'-deoxyadenosine 5'-triphosphate", "1-methyldeoxyadenosine triphosphate"] "C11H14N5O12P3" 501.179 -4 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)C3)))=N)"
"CPD-20058" "polymyxin Ile-B1" [] "C56H103N16O13" 1208.529 5 "CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(NC(C(C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD-20059" "polymyxin B3" [] "C55H101N16O13" 1194.502 5 "CCCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD-20060" "polymyxin B4" [] "C54H99N16O13" 1180.475 5 "CCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD-20061" "polymyxin B5" [] "C56H103N16O13" 1208.529 5 "CCCCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD-20062" "polymyxin B6" [] "C56H103N16O14" 1224.528 5 "CC[C@@H](C)CCC(O)CC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD-20071" "[α-D-Man-(1→3)-α-D-Man-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)]_n-α-D-Man-(1→3)-α-D-Man-(1→3)-α-D-Man-(1→3)-α-D-GlcNAc-PP-Und" [] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O[C@H]%16(O[C@H](CO)[C@@H](O)[C@H](O[C@H]%15(O[C@H](CO)[C@@H](O)[C@H](O[C@H]%14(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]%13(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]%12(O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11(O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]9(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]8(O[C@H](CO)[C@@H](O)[C@H](O[C@H]7(O[C@H](CO)[C@@H](O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[R])2))[C@H](O)3))[C@H](O)4))5))6))[C@H](O)7))[C@H](O)8))9))%10))[C@H](O)%11))[C@H](O)%12))%13))%14))[C@H](O)%15))[C@H](O)%16))NC(C)=O)"
"CPD-201" "4-hydroxybenzoyl-CoA" ["p-hydroxybenzoyl-CoA"] "C28H36N7O18P3S" 883.61 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(c1(ccc(O)cc1))=O)COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD-20105" "(L-glutamyl)adenylate" ["L-glutamyl-AMP", "L-glutamyl-adenylate"] "C15H20N6O10P" 475.331 -1 "C(OP(OC(=O)[C@@H]([NH3+])CCC([O-])=O)(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-20107" "an oxyvinylglycine" [] null null 0 null
"CPD-20122" "palatinose" ["6-O-α-D-glucopyranosyl-D-fructofuranose", "6-O-α-D-glucopyranosyl-D-fructose", "isomaltulose"] "C12H22O11" 342.299 0 "C([C@H]2(O[C@H](OC[C@H]1(OC(O)(CO)[C@H]([C@@H]1O)O))[C@@H]([C@H]([C@@H]2O)O)O))O"
"CPD-20133" "deoxynybomycin" ["DNM"] "C16H14N2O3" 282.298 0 "Cc1(c2(c(n(C)c(=O)c1)c3(OCn4(c(=O)cc(C)c(c2)c34))))"
"CPD-20213" "6DNM-NH3" [] "C18H20N3O3" 326.374 1 "Cc2(c1(cc4(c3(n(C(C[NH3+])COc(c1n(C)c(=O)c2)3)c(=O)cc(C)4))))"
"CPD-20235" "an excited coelenteramide monoanion" [] null null -1 "C([R2])c3(c([N-]C(=O)Cc1(ccc([R1])cc1))ncc(c2(ccc([R3])cc2))n3)"
"CPD-20303" "a polyprenal" ["a prenal"] null null 0 "CC(/C[R])=C\C=O"
"CPD-20304" "an enal" [] null null 0 "C(=C([R1])C=O)([R2])[R3]"
"CPD-20305" "an S-prenyl-L-cysteine" [] null null 0 "C([R])C(\C)=C/CSC[C@H]([NH3+])C(=O)[O-]"
"CPD-20314" "trans-stilbene oxide" ["rel-(2R,3R)-2,3-diphenyloxirane"] null null 0 null
"CPD-20315" "stilbene oxide" [] "C14H12O" 196.248 0 "c1(ccc(cc1)C3(OC(c2(ccccc2))3))"
"CPD-20332" "2,6-diaminopimelate" ["diaminopimelate"] "C7H14N2O4" 190.199 0 "C(C(CCCC(C([O-])=O)[NH3+])[NH3+])([O-])=O"
"CPD-20333" "pipecolate" ["piperidine-2-carboxylate", "piperidine-2-carboxylic acid", "pipecolinic acid", "homoproline", "2-piperidinecarboxylic acid"] "C6H11NO2" 129.158 0 "C1(CCCC(C(=O)[O-])[NH2+]1)"
"CPD-20340" "ophthalmate" ["ophthalmic acid", "N-{(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}-L-glutamine", "(γ-L-glutamyl-(S)-2-aminobutanoyl-glycine"] "C11H18N3O6" 288.28 -1 "CC[C@@H](C(NCC(=O)[O-])=O)NC(CC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD-20431" "(+)-kolavelool" ["(2ξ)-3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol"] "C20H34O" 290.488 0 "C=CC(O)(C)CC[C@@]1(C)([C@H]2([C@](C)(CC[C@H](C)1)C(/C)=C/CC2))"
"CPD-205" "pimelate" ["heptanedioate", "6-carboxyhexanoate", "pimelic acid"] "C7H10O4" 158.154 -2 "C([O-])(=O)CCCCCC([O-])=O"
"CPD-20511" "a [LarE]-S-[5-carboxy-1-(5-O-phosphono-β-D-ribofuranosyl)pyridin-1-ium-3-carbonyl]-L-cysteine" [] null null -2 "c2(c(cc(C(SC[C@@H](C(=O)[a LarE protein])N[a LarE protein])=O)c[n+]([C@@H]1(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)1))2)C([O-])=O)"
"CPD-20517" "a [LarE]-S-[1-(5-O-phosphono-β-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium-3-carbonyl]-L-cysteine" [] null null -1 "c2(c(cc(C(SC[C@@H](C(=O)[a LarE protein])N[a LarE protein])=O)c[n+]([C@@H]1(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)1))2)C(S)=O)"
"CPD-20571" "(L-prolyl)adenylate" ["L-prolyl-AMP", "L-prolyl-adenylate"] "C15H21N6O8P" 444.34 0 "C1([NH2+][C@@H](CC1)C(=O)OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])"
"CPD-20645" "a dipeptide with an N-terminal L-histidine" ["His-Xaa"] null null 0 "c1([nH]cnc1C[C@H]([NH3+])C(=O)N[C@H](C([O-])=O)[R])"
"CPD-207" "phenylacetyl-CoA" ["phenylacetate-CoA"] "C29H38N7O17P3S" 881.637 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1(ccccc1))COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD-20735" "two adjacent 2'-deoxycytidines in DNA" [] null null -3 "c1(n(c(=O)nc(N)c1)[C@@H]4(O[C@H](COP(O[C@H]3(C[C@H](n2(c(=O)nc(N)cc2))O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])3))([O-])=O)[C@@H](OP([O-])(O[a deoxyribonucleic acid])=O)C4))"
"CPD-20746" "Nα,Nε-diacetyl-lysyl-D-alanine" ["diacetyl-lys-D-ala"] "C13H22N3O5" 300.334 -1 "C[C@H](C([O-])=O)NC(=O)[C@@H](NC(=O)C)CCCCNC(C)=O"
"CPD-20750" "L-alanyl-γ-D-glutamyl-L-lysyl-D-alanine" ["L-Ala-γ-D-glu-L-Lys-D-Ala", "peptidoglycan tetrapeptide"] "C17H31N5O7" 417.461 0 "C[C@H]([NH3+])C(=O)N[C@@H](CCC(N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C([O-])=O)=O)C([O-])=O"
"CPD-20756" "N-acetyl-muramoyl-(L-alanyl-γ-D-glutamyl-L-lysyl-D-alanyl-D-alanine)" ["NAM-(L-Ala-D-isoGlu-L-Lys-D-Ala-D-Ala)", "NAM-pentapeptide"] "C31H52N7O15" 762.79 -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]1([C@@H](NC(=O)C)C(O)O[C@H](CO)[C@@H](O)1))C)=O)C)C(=O)[O-]"
"CPD-20757" "N-acetyl-muramoyl-(L-alanyl-γ-D-glutamyl-L-lysyl-D-alanine)" ["NAM-(L-Ala-D-isoGlu-L-Lys-D-Ala", "NAM-tetrapeptide"] "C28H47N6O14" 691.711 -1 "C[C@H](NC([C@H](O[C@@H]1([C@@H](NC(=O)C)C(O)O[C@H](CO)[C@@H](O)1))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-20861" "1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine" [] "C38H76NO8P" 705.994 0 "CCCCCCCCCCCCCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O"
"CPD-20862" "hexadecanesulfonyl fluoride" ["hexadecane-1-sulfonyl fluoride", "1-hexadecanesulfonyl fluoride"] "C16H33O2FS" 308.494 0 "CCCCCCCCCCCCCCCCS(F)(=O)=O"
"CPD-20888" "cetylpyridinium" ["1-hexadecylpyridinium"] "C21H38N" 304.538 1 "CCCCCCCCCCCCCCCC[n+]1(ccccc1)"
"CPD-20889" "domiphen" [] "C22H40NO" 334.564 1 "CCCCCCCCCCCC[N+](C)(C)CCOc1(ccccc1)"
"CPD-20890" "tetraphenylphosphonium" ["TPP⁺"] "C24H20P" 341.412 1 "c4(ccc([P+](c1(ccccc1))(c2(ccccc2))c3(ccccc3))cc4)"
"CPD-20893" "N-oxalylglycine" ["2-oxo-3-azaglutaric acid", "NOG", "oxaloglycine", "oxalylglycine"] "C4H5NO5" 147.087 0 "C(NC(=O)C(=O)O)C(=O)O"
"CPD-20894" "dequalinium" ["DEQ"] "C30H40N4" 456.673 2 "Cc3(cc(N)c4(ccccc([n+](CCCCCCCCCC[n+]2(c1(ccccc1c(N)cc(C)2)))3)4))"
"CPD-20896" "chlorhexidine" [] "C22H34N10Cl2" 509.48404 4 "C(CCCCCNC(NC(Nc1(ccc(Cl)cc1))=[NH2+])=[NH2+])NC(NC(Nc2(ccc(Cl)cc2))=[NH2+])=[NH2+]"
"CPD-20897" "pentamidine" [] "C19H24N4O2" 340.424 0 "C(Oc1(ccc(C(N)=N)cc1))CCCCOc2(ccc(C(N)=N)cc2)"
"CPD-20898" "nigericin" [] "C40H68O11" 724.971 0 "C[C@@H]6([C@@H](O[C@H](C[C@H]5(O[C@@]1([C@H](C)C[C@](C)(O1)[C@H]4(CC[C@]([C@@H]3(O[C@@H]([C@H]2(O[C@](CO)(O)[C@H](C)C[C@H](C)2))C[C@H](C)3))(C)O4))([C@H](C)[C@H](OC)C5)))CC6)[C@@H](C)C(O)=O)"
"CPD-20899" "valinomycin" [] "C54H90N6O18" 1111.334 0 "CC(C)[C@H]1(NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)1)C(C)C)"
"CPD-209" "UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-L-lysine" [] "C34H52N7O24P2" 1004.765 -3 "C[C@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C(=O)[O-])=O"
"CPD-20900" "benzalkonium" [] "C21H38N" 304.538 1 "CCCCCCCCCCCC[N+](C)(C)Cc1(ccccc1)"
"CPD-20901" "rhodamine 6G" [] "C28H31N2O3Cl" 479.017 0 "CCNc1(c(C)cc4(c(c1)[o+]c2(cc(NCC)c(C)cc2c(c3(c(C(=O)OCC)cccc3))4))).[Cl-]"
"CPD-20903" "cob(II)inamide" ["Cbi(II)"] "C48H72N11O8Co" 990.096 1 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-2]([N+]\2=3)([N+]4=5)[N+]\6=7)8))))))))"
"CPD-20904" "cob(II)alamin-[corrinoid adenosyltranferase]" [] null null 0 "Cc%11(c(C)cc%10(n([C@H]9(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]8([C@@]4(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C5(\C(/C)=C6([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C7(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-2]([N+]\2=3)([N+]\4=5)[N+]6=7)8)))))))))[C@@H](O)9))cnc%10c%11)).[a [corrinoid adenosyltransferase]]"
"CPD-20905" "cob(I)alamin-[corrinoid adenosyltranferase]" [] null null -1 "Cc%11(c(C)cc%10(n([C@H]9(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]8([C@@]4(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C5(\C(/C)=C6([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C7(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3]([N+]\2=3)([N+]\4=5)[N+]6=7)8)))))))))[C@@H](O)9))cnc%10c%11)).[a [corrinoid adenosyltransferase]]"
"CPD-20906" "[corrinoid adenosyltranferase]-cob(II)inamide" [] null null 1 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-2]([N+]\2=3)([N+]4=5)[N+]\6=7)8)))))))).[a [corrinoid adenosyltransferase]]"
"CPD-20907" "[corrinoid adenosyltranferase]-cob(I)inamide" [] null null 0 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3]([N+]\2=3)([N+]4=5)[N+]\6=7)8)))))))).[a [corrinoid adenosyltransferase]]"
"CPD-20920" "tetrachlorosalicylanilide" ["TSA", "3,3',4',5-tetrachlorosalicylanilide"] "C13H7NO2Cl4" 351.016 0 "c2(ccc(NC(c1(c(Cl)c(Cl)c(Cl)c(Cl)c(O)1))=O)cc2)"
"CPD-20921" "bicozamycin" ["bicyclomycin"] "C12H18N2O7" 302.283 0 "C=C1(CCO[C@]2(C(=O)N[C@@](O)1C(=O)N2)([C@@H](O)[C@](O)(C)CO))"
"CPD-20922" "bacillosamine" ["2,4-diamino-2,4,6-trideoxy-D-glucose"] "C6H16N2O3" 164.204 2 "C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H]([NH3+])C=O"
"CPD-20938" "an alkylcobalamin" [] null null 0 "Cc%12(cc4(c(n3([C@H]%11(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@@]1([C@@H](CC(N)=O)[C@@H]2([C@@]7(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C8(\C(/C)=C9([C@@](CC(=O)N)([C@H](CCC(N)=O)C%10(\C=C5(C(C)(C)[C@H](CCC(N)=O)C6(\C(/C)=C1/N2[Co-3]([n+](c3)4)([R])([N+]\5=6)([N+]\7=8)[N+]9=%10))))C)))))(C))[C@@H](O)%11)))cc(C)%12))"
"CPD-20939" "an S-alkylglutathione" ["a γ-L-glutamyl-(S-alkyl)-L-cysteinyl-glycine"] null null -1 "C(S[R])[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-20940" "sulfadiazine" [] "C10H10N4O2S" 250.275 0 "c1(nc(ncc1)NS(=O)(=O)c2(ccc(N)cc2))"
"CPD-20944" "crystal violet" [] "C25H30N3" 372.532 1 "C[N+](C)=c1(ccc(cc1)=C(c2(ccc(cc2)N(C)C))c3(ccc(cc3)N(C)C))"
"CPD-20952" "amphetamine" [] "C9H14N" 136.216 1 "CC(Cc1(ccccc1))[NH3+]"
"CPD-20966" "β-D-Glc-PP-Und" ["β-D-glucosyl ditrans,octacis-undecaprenyl phosphate", "β-D-glucosyl-phospho-ditrans,octacis-undecaprenol"] "C61H100O9P" 1008.429 -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])O[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)"
"CPD-20969" "5,6-diaminouracil" ["5,6-diamino-2,4-dihydroxypyrimidine", "5,6-diaminopyrimidine-2,4-dione"] "C4H6N4O2" 142.117 0 "c1(N)(c(N)c(=O)[nH]c(=O)[nH]1)"
"CPD-20970" "tellurate" ["tetraoxotellurate(2-)", "tetraoxotellurate(VI)", "Te(VI)", "TeO₄^2-"] "O4Te" 191.598 -2 "O=[Te]([O-])([O-])=O"
"CPD-20973" "lariciresinol" [] "C20H24O6" 360.406 0 "COc1(cc(ccc(O)1)CC3(C(CO)C(c2(ccc(O)c(OC)c2))OC3))"
"CPD-20974" "pinoresinol" [] "C20H22O6" 358.39 0 "COc1(cc(ccc(O)1)C4(OCC3(C(c2(ccc(O)c(OC)c2))OCC34)))"
"CPD-20975" "secoisolariciresinol" [] "C20H26O6" 362.422 0 "COc1(cc(ccc1O)CC(C(Cc2(ccc(c(c2)OC)O))CO)CO)"
"CPD-21" "Tl⁺" ["thallium(I)", "Tl^I"] "Tl" 204.37 1 "[Tl+]"
"CPD-21003" "(L-tryptophanyl)adenylate" ["L-tryptophanyl-AMP", "L-tryptophanyl-adenylate"] "C21H24N7O8P" 533.436 0 "c5([nH]c1(ccccc1c(C[C@H]([NH3+])C(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])=O)5))"
"CPD-21008" "(L-arginyl)adenylate" ["L-arginyl-AMP", "L-arginyl-adenylate"] "C16H27N9O8P" 504.419 1 "C(NC(N)=[NH2+])CC[C@H]([NH3+])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"CPD-21015" "norfloxacin" ["1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid", "1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure", "1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid", "NFLX", "norfloxacin", "norfloxacine", "norfloxacino", "norfloxacinum"] "C16H18N3O3F" 319.335 0 "CCn3(cc(C(O)=O)c(=O)c1(c(cc(c(F)c1)N2(CCNCC2))3))"
"CPD-21016" "enoxacin" [] "C15H17N4O3F" 320.323 0 "CCn3(cc(C(O)=O)c(=O)c1(c(nc(c(F)c1)N2(CCNCC2))3))"
"CPD-21022" "3,6-diaminoacridine" ["proflavine", "proflavin"] "C13H11N3" 209.25 0 "c3(cc(N)cc2(nc1(cc(N)ccc1cc23)))"
"CPD-21025" "nalidixic acid" ["nalidixate"] "C12H11N2O3" 231.23 -1 "CCn1(cc(C(=O)[O-])c(=O)c2(c1nc(C)cc2))"
"CPD-21029" "sulfachloropyridazine" [] "C10H9N4O2SCl" 284.72 0 "c1(Cl)(nnc(cc1)NS(=O)(=O)c2(ccc(N)cc2))"
"CPD-21030" "sulfamethazine" [] "C12H14N4O2S" 278.328 0 "Cc1(nc(nc(C)c1)NS(=O)(=O)c2(ccc(N)cc2))"
"CPD-21032" "sulfamethoxazole" [] "C10H11N3O3S" 253.275 0 "Cc1(onc(c1)NS(=O)(=O)c2(ccc(N)cc2))"
"CPD-21033" "sulfamonomethoxine" [] "C11H12N4O3S" 280.301 0 "COc1(ncnc(c1)NS(=O)(=O)c2(ccc(cc2)N))"
"CPD-21036" "3-hydroxyhexadecanoyl-CoA" ["3-hydroxypalmitoyl-CoA"] "C37H62N7O18P3S" 1017.914 -4 "CCCCCCCCCCCCCC(CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"CPD-21070" "3,6-diamino-10-methylacridinium" ["acriflavine", "10-methyl-3,6-diaminoacridinium chloride", "Trypaflavin", "acriflavin", "euflavine"] "C14H14N3" 224.285 1 "C[n+]2(c3(cc(ccc(cc1(ccc(N)cc12))3)N))"
"CPD-21081" "an N^α-acyl-L-glutamine" [] null null -1 "C(N[C@H](C([O-])=O)CCC(N)=O)(=O)[R]"
"CPD-21098" "3-hydroxydecanoate" [] "C10H19O3" 187.258 -1 "CCCCCCCC(O)CC([O-])=O"
"CPD-21103" "3-methyl-2-oxopentanoate" [] "C6H9O3" 129.135 -1 "CCC(C)C(=O)C(=O)[O-]"
"CPD-21112" "a sulfanylalkanol" [] null null 0 null
"CPD-21142" "mezlocillin" [] "C21H24N5O8S2" 538.569 -1 "CC3(C)(S[C@@H]4([C@H](NC([C@H](NC(N1(C(=O)N(S(C)(=O)=O)CC1))=O)c2(ccccc2))=O)C(=O)N([C@@H](C(=O)[O-])3)4))"
"CPD-21145" "azlocillin" [] "C20H22N5O6S" 460.484 -1 "CC3(C)(S[C@@H]4([C@H](NC([C@H](NC(=O)N1(CCNC(=O)1))c2(ccccc2))=O)C(=O)N([C@@H](C(=O)[O-])3)4))"
"CPD-21160" "(glutathion-S-yl)-bimane" ["bimane-S-glutathione"] "C20H26N5O8S" 496.514 -1 "Cc2(c(n1(n(c(=O)c(C)c(CSC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)1)c(=O)2))C)"
"CPD-21167" "monochlorobimane" [] "C10H11N2O2Cl" 226.662 0 "Cc1(c(n2(n(c1C)c(c(c2=O)C)CCl))=O)"
"CPD-21221" "4-oxo-2-pentenal" [] "C5H6O2" 98.101 0 "CC(/C=C/C=O)=O"
"CPD-21252" "β-D-idopyranuronate" ["β-D-idopyranuronic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@H]1(O[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-21253" "α-D-idopyranuronate" ["α-D-idopyranuronic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@H]1(O[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-21254" "β-L-idopyranuronate" [] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@@H]1(O[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"CPD-21255" "aldehydo-D-quinovose" ["6-deoxy-D-glucose"] "C6H12O5" 164.158 0 "C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O"
"CPD-21258" "α-L-xylopyranose" [] "C5H10O5" 150.131 0 "[C@H]1(O)(OC[C@H](O)[C@@H](O)[C@H](O)1)"
"CPD-21259" "3-deoxy-D-glycero-β-D-galacto-nonulosonate" ["3-deoxy-D-glycero-D-galacto-nononate", "3-deoxy-D-glycero-D-galacto-nonulosonate", "3-deoxy-D-glycero-D-galacto-nonulosonic acid", "3-deoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid", "3-deoxy-D-glycero-D-galacto-nononic acid", "3-deoxy-D-glycero-D-galacto-non-2-ulopyranosonate", "β-Kdn", "3-deoxy-D-glycero-β-D-galacto-non-2-ulopyranosonate"] "C9H15O9" 267.212 -1 "C(O)[C@@H](O)[C@H]([C@@H]1(O[C@@](C([O-])=O)(O)C[C@@H]([C@H]1O)O))O"
"CPD-21260" "3-deoxy-D-glycero-α-D-galacto-nonulosonate" ["α-Kdn", "3-deoxy-D-glycero-α-D-galacto-non-2-ulopyranosonate"] "C9H15O9" 267.212 -1 "C(O)[C@@H](O)[C@H]([C@@H]1(O[C@](C([O-])=O)(O)C[C@@H]([C@H]1O)O))O"
"CPD-21261" "3-deoxy-β-D-manno-2-octulosonate" ["β-2-keto-3-deoxyoctulosonic acid pyranose", "3-deoxy-β-D-manno-octulosonate", "3-deoxy-β-D-manno-oct-2-ulosonate"] "C8H13O8" 237.186 -1 "C(O)[C@@H](O)[C@H]1(O[C@](O)(C([O-])=O)C[C@H]([C@H]1O)O)"
"CPD-21282" "florfenicol" [] "C12H14NO4FSCl2" 358.211 0 "CS(c1(ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1))(=O)=O"
"CPD-21283" "nafcillin" [] "C21H21N2O5S" 413.467 -1 "CCOc1(ccc4(ccccc(c1C(=O)N[C@@H]2(C(=O)N3([C@@H](C(=O)[O-])C(C)(C)S[C@H]23)))4))"
"CPD-21304" "alloxanthine" ["oxypurinol"] "C5H4N4O2" 152.112 0 "c1(n[nH]c2(c1c(=O)[nH]c(=O)[nH]2))"
"CPD-21336" "2-chlorophenylhydrazine" [] "C6H7N2Cl" 142.588 0 "c1(cc(Cl)c(NN)cc1)"
"CPD-21340" "all-trans-nonaprenyl diphosphate" ["(hydroxy-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenoxy)phosphinoyl)oxyphosphonic acid", "solanyl pyrophosphate", "all-trans-nonaprenyl diphosphate", "solanesyl pyrophosphate", "solanesyl diphosphate"] "C45H73O7P2" 788.015 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP(OP(=O)([O-])[O-])(=O)[O-]"
"CPD-21342" "cetyldimethlethylammonium" ["ethylhexadecyldimethylammonium", "Mecetronium"] "C20H44N" 298.574 1 "CCCCCCCCCCCCCCCC[N+](C)(C)CC"
"CPD-21351" "3-deoxy-D-manno-2-octulosonate" ["2-keto-3-deoxyoctulosonic acid pyranose", "3-deoxy-D-manno-octulosonate", "3-deoxy-D-manno-oct-2-ulosonate"] "C8H13O8" 237.186 -1 "C(O)[C@@H](O)[C@H]1(OC(O)(C([O-])=O)C[C@H]([C@H]1O)O)"
"CPD-21352" "lipid A-core oligosaccharide (E. coli R1 core type)" ["core oligosaccharide-lipid A (E. coli R1 core type)"] "C161H280N2O88P4" 3775.838 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O[C@H]4(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O[C@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))4))5))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-21354" "lipid A-core oligosaccharide (E. coli R2 core type)" ["core oligosaccharide-lipid A (E. coli R2 core type)"] "C163H283N3O88P4" 3816.891 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)3))4))5))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-21356" "lipid A-core oligosaccharide (E. coli R3 core type)" ["core oligosaccharide-lipid A (E. coli R3 core type)"] "C163H283N3O88P4" 3816.891 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)2))[C@@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))4))5))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-21357" "lipid A-core oligosaccharide (E. coli R4 core type)" ["core oligosaccharide-lipid A (E. coli R4 core type)"] "C161H280N2O88P4" 3775.838 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O[C@H]4(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O[C@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))4))5))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-21358" "L-glycero-D-manno-heptose" [] "C7H14O7" 210.183 0 "C([C@@H]([C@H]1(OC(O)[C@H]([C@H]([C@@H]1O)O)O))O)O"
"CPD-21359" "lipid A-core oligosaccharide (E. coli K-12 core type)" ["core oligosaccharide-lipid A (E. coli K-12 core type)"] "C162H282N2O89P4" 3805.864 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]5(O[C@H](CO[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O)[C@H](O)[C@@H](O)5)))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-21374" "bis(guanylyl tungstenpterin) cofactor" ["W-bisPGD", "W-bis(pyranopterin guanosine dinucleotide)"] "C40H44N20O27P4S4W" 1672.89 -4 "C(OP([O-])(=O)OP([O-])(=O)OC[C@H]8(O[C@H]%10(Nc%11(nc(N)[nH]c(=O)c(N[C@@H](C9(\S[W]4(=O)(SC5(/[C@@H](COP([O-])(=O)OP(=O)([O-])OC[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)n2(cnc3(c(=O)[nH]c(N)nc23))))O[C@@H]6([C@H](C(\S4)=5)Nc7(c(=O)[nH]c(N)nc(N6)7))))SC\8=9))%10)%11))))[C@@H]%12([C@@H](O)[C@@H](O)[C@@H](O%12)n%13(cnc%14(c%13nc(N)[nH]c(=O)%14)))"
"CPD-21381" "4-hydroxy-2-oxohexanoate" [] "C6H9O4" 145.135 -1 "CCC(O)CC(=O)C(=O)[O-]"
"CPD-21382" "4-hydroxy-2-oxopentanoate" ["4-hydroxy-2-oxovalerate"] "C5H7O4" 131.108 -1 "CC(O)CC(=O)C(=O)[O-]"
"CPD-21398" "a [protein]-phospho-L-aspartate" [] null null -2 "C(=O)([a protein])[C@@H](N[a protein])CC(=O)OP(=O)([O-])[O-]"
"CPD-21406" "a partially deacetylated poly-β-1,6-N-acetyl-D-glucosamine (fragment 1)" [] null null 1 "CC(=O)N[C@H]2([C@H](O)O[C@H](COC1(O[C@H](CO[R1])[C@@H](O)[C@H](O)[C@@H]([NH3+])1))[C@@H](O)[C@H](O)2)"
"CPD-21407" "a partially deacetylated poly-β-1,6-N-acetyl-D-glucosamine (fragment 2)" [] null null 1 "CC(=O)N[C@H]3([C@H](O[R2])O[C@H](CO[C@@H]2(O[C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]([NH3+])1))[C@@H](O)[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)[C@H](O)3)"
"CPD-21409" "a partially deacetylated poly-β-1,6-N-acetyl-D-glucosamine I" [] null null 2 "CC(=O)N[C@H]5([C@H](O[R2])O[C@H](CO[C@@H]4(O[C@H](CO[C@@H]3(O[C@H](CO[C@@H]2(O[C@H](CO[C@@H]1(O[C@H](CO[R1])[C@@H](O)[C@H](O)[C@@H]([NH3+])1))[C@@H](O)[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)[C@H](O)[C@@H]([NH3+])3))[C@@H](O)[C@H](O)[C@@H](NC(C)=O)4))[C@@H](O)[C@H](O)5)"
"CPD-21504" "colanic acid (E. coli K-12)" ["E unit", "M-antigen"] null null -6 "C[C@@H]%17(O[C@H](O[C@@H]%16([C@H](C)O[C@@H](O[C@@H]%15([C@@H](O)[C@H](O[C@@H]%10([C@@H](O[C@H](O[C@@H]9([C@H](C)O[C@@H](O[C@@H]8([C@@H](O)[C@H](O[C@@H]3([C@@H](O[C@H](O[C@@H]2([C@H](C)O[C@@H](O[C@@H]1([C@@H](O)[C@H](O[R2])O[C@H](CO)[C@@H](O)1))[C@@H](O)[C@H](OC(=O)C)2))[C@H]([C@@H]3O[C@H]7(O[C@H](CO)[C@H](O)[C@H](O[C@@H]6(O[C@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H]4([C@H](O[C@](C)(C([O-])=O)OC4)[C@H](O)[C@@H](O)5)))[C@H](O)[C@@H](O)6))[C@@H](OC(=O)C)7))O)C))O[C@H](CO)[C@@H](O)8))[C@@H](O)[C@H](OC(=O)C)9))[C@H]([C@@H]%10O[C@H]%14(O[C@H](CO)[C@H](O)[C@H](O[C@@H]%13(O[C@H](C(=O)[O-])[C@@H](O[C@H]%12(O[C@H]%11([C@H](O[C@](C)(C([O-])=O)OC%11)[C@H](O)[C@@H](O)%12)))[C@H](O)[C@@H](O)%13))[C@@H](OC(=O)C)%14))O)C))O[C@H](CO)[C@@H](O)%15))[C@@H](O)[C@H](OC(=O)C)%16))[C@H]([C@@H]([C@@H]%17O[R1])O[C@H]%21(O[C@H](CO)[C@H](O)[C@H](O[C@@H]%20(O[C@H](C(=O)[O-])[C@@H](O[C@H]%19(O[C@H]%18([C@H](O[C@](C)(C([O-])=O)OC%18)[C@H](O)[C@@H](O)%19)))[C@H](O)[C@@H](O)%20))[C@@H](OC(=O)C)%21))O)"
"CPD-21519" "Batimastat" [] "C23H31N3O4S2" 477.636 0 "CC(C)C[C@@H](C(N[C@@H](Cc1(ccccc1))C(NC)=O)=O)[C@H](CSc2(cccs2))C(NO)=O"
"CPD-21521" "a 3-carboxy-ω-(methylsulfanyl)-2-oxoalkanoate" [] null null -2 "C(C(C([R]SC)C(=O)[O-])=O)(=O)[O-]"
"CPD-21522" "colanic acid (E. coli K12) repeat unit" ["4,6-pyruvoyl-α-D-galactosyl-(1→4)-β-D-glucoronosyl-(1→3)-2-O-acetyl-α-D-galactosyl-(1→4)-α-L-fucosyl-(1→4)-3-O-acetyl-α-L-fucosyl-(1→3)-β-D-glucose"] "C43H64O34" 1124.958 -2 "C[C@@H]3(O[C@@H](O[C@@H]2([C@H](C)O[C@@H](O[C@@H]1([C@@H](O)[C@H](O)O[C@H](CO)[C@@H](O)1))[C@@H](O)[C@H](OC(=O)C)2))[C@H]([C@@H]([C@@H]3O)O[C@H]7(O[C@H](CO)[C@H](O)[C@H](O[C@@H]6(O[C@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H]4([C@H](O[C@](C)(C([O-])=O)OC4)[C@H](O)[C@@H](O)5)))[C@H](O)[C@@H](O)6))[C@@H](OC(=O)C)7))O)"
"CPD-21533" "a [protein]-N⁶-[1,1-(5-adenosylyl-α-D-ribose-1,2-di-O-yl)ethyl]-L-lysine" [] null null -1 "CC1([NH2+]CCCC[C@@H](C([a protein])=O)N[a protein])(O[C@H]2(O[C@@H]([C@@H](O)[C@@H](O1)2)COP(=O)([O-])OP([O-])(=O)OC[C@H]3(O[C@H]([C@H](O)[C@@H]3O)n5(c4(c(c(ncn4)N)nc5)))))"
"CPD-21542" "malondialdehyde" ["malonaldehyde", "1,3-propanedial"] "C3H4O2" 72.063 0 "C(C=O)C=O"
"CPD-21599" "8-azido-3,8-dideoxy-D-manno-2-octulosonate" ["8-azido-3,8-dideoxy-D-manno-oct-2-ulosonic acid", "Kdo-N₃"] "C8H12N3O7" 262.199 -1 "C(N=[N+]=[N-])[C@@H](O)[C@H]1(OC(O)(C([O-])=O)C[C@H]([C@H]1O)O)"
"CPD-216" "D-phenylalanine" ["D-α-amino-β-phenylpropionic acid"] "C9H11NO2" 165.191 0 "C([O-])(=O)[C@H]([NH3+])Cc1(ccccc1)"
"CPD-21605" "enterobacterial common antigen-phosphatidylglycerol" ["ECA_PG", "ECA phosphatidylglycerol"] null null -4 "C[C@H]9(O[C@H](O[C@H]1([C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C(=O)[O-])1)O[C@H]8([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2([C@@H](O)[C@H](O[C@H](C)[C@H](NC(C)=O)2)O[C@H]3([C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C(=O)[O-])3)O[C@H]7([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4([C@@H](O)[C@H](O[C@H](C)[C@H](NC(C)=O)4)O[C@H]5([C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C(=O)[O-])5)O[C@H]6([C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@@H](OC(=O)[R2])COC(=O)[R1])O[C@H](CO)6))))O[C@H](CO)7))))O[C@H](CO)8)))[C@H](O)[C@@H](O[R])[C@@H](NC(C)=O)9)"
"CPD-21612" "iron(III)-[(2,3-dihydroxybenzoylserine)₂] complex" ["ferric-[(2,3-dihydroxybenzoylserine)₂] complex"] "C20H15N2O11Fe" 515.192 -2 "c2(cc1(O[Fe-]34(Oc1c(c2)C(=O)N[C@@H](CO)C(OC[C@@H](NC(=O)c5(cccc(O3)c(O4)5))C([O-])=O)=O)))"
"CPD-21655" "2-nitrophenyl-β-D-glucopyranoside" ["o-nitrophenyl β-D-glucopyranoside", "ONP-β-D-glucopyranoside", "o-NPGlc", "ortho-nitrophenyl β-D-glucopyranoside"] "C12H15NO8" 301.252 0 "c1(cc(c(cc1)O[C@H]2([C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O))[N+]([O-])=O)"
"CPD-21685" "6-sulfo-α-D-quinovose" ["α-D-sulphoquinovose", "6-deoxy-6-α-D-sulfoglucose", "6-deoxy-6-sulfo-α-D-glucopyranose", "α-sulfoquinovose"] "C6H11O8S" 243.208 -1 "C([C@H]1(O[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1))S(=O)(=O)[O-]"
"CPD-21686" "6-sulfo-β-D-quinovose" ["β-D-sulphoquinovose", "6-deoxy-6-β-D-sulfoglucose", "6-deoxy-6-sulfo-β-D-glucopyranose", "β-sulfoquinovose"] "C6H11O8S" 243.208 -1 "C([C@H]1(O[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1))S(=O)(=O)[O-]"
"CPD-21702" "3-hydroxypropanal dimer" ["2-(2-hydroxyethyl)-1,3-dioxan-4-ol"] "C6H12O4" 148.158 0 "C(O)CC1(OC(O)CCO1)"
"CPD-21703" "3-hydroxypropanal hydrate" ["reuterin hydrate"] "C3H8O3" 92.094 0 "C(C(O)O)CO"
"CPD-21707" "N⁶-(D-glucosyl)-L-lysine" ["glucoselysine", "glucosyllysine"] "C12H25N2O7" 309.339 1 "C(O)[C@H]1(O[C@@H](O)[C@H]([NH2+]CCCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H](O)1)"
"CPD-21757" "laudanosoline" ["N-methylnorlaudanosoline", "N-methylntetrahydropapaveroline"] "C17H20NO4" 302.349 1 "C[NH+]1(C(c2(c(CC1)cc(c(c2)O)O))Cc3(cc(c(O)cc3)O))"
"CPD-21758" "norlaudanosoline" ["tetrahydropapaveroline"] "C16H18NO4" 288.322 1 "C1([NH2+]C(c2(c(C1)cc(c(c2)O)O))Cc3(cc(c(O)cc3)O))"
"CPD-21759" "norreticuline" [] "C18H22NO4" 316.376 1 "COc1(c(O)cc(cc1)CC2([NH2+]CCc3(c2cc(O)c(OC)c3)))"
"CPD-21764" "norcoclaurine" ["1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol"] "C16H18NO3" 272.323 1 "C1([NH2+]C(c2(c(C1)cc(c(c2)O)O))Cc3(ccc(cc3)O))"
"CPD-21765" "6-O-methylnorlaudanosoline" ["4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinol-1-yl)methyl] benzene-1,2-diol"] "C17H20NO4" 302.349 1 "C3(Cc1(cc(c(cc1C(Cc2(ccc(c(c2)O)O))[NH2+]3)O)OC))"
"CPD-21777" "D-selenomethionine" [] "C5H10NO2Se" 195.099 -1 "C[Se]CC[C@@H](N)C([O-])=O"
"CPD-21785" "4-amino-L-phenylalanyl-[CmlP-peptidyl-carrier-protein]" [] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1(ccc(N)cc1)"
"CPD-21786" "2-(4-aminophenyl)-L-seryl-[CmlP-peptidyl-carrier-protein]" ["2-amino-3-(4-aminophenyl)-3-hydroxypropanoyl-[CmlP-peptidyl-carrier-protein]"] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1(ccc(N)cc1)"
"CPD-21798" "4-nitrobenzoyl-[aureothin polyketide synthase]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a holo acp domain within a [polyketide synthase]])C(=O)[a holo acp domain within a [polyketide synthase]])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1(ccc([N+](=O)[O-])cc1)"
"CPD-21799" "(8E,10E)-2,4,8,10-tetramethyl-11-(4-nitrophenyl)-3,5-dioxoundeca-8,10-dienoyl-[aureothin polyketide synthase]" [] null null -1 "CC(/CCC(=O)C(C)C(=O)C(C)C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OC[C@H](N[a holo acp domain within a [polyketide synthase]])C(=O)[a holo acp domain within a [polyketide synthase]])=O)=O)=C\C(/C)=C\c1(ccc([N+](=O)[O-])cc1)"
"CPD-218" "D-methionine" ["D-2-amino-4-(methylthio)butyric acid"] "C5H11NO2S" 149.207 0 "CSCC[C@@H]([NH3+])C([O-])=O"
"CPD-21833" "(2Z,4Z,8E,10E,12E,14E)-3,5-dihydroxy-2,4,8,10,12,14-hexamethyl-15-(4-nitrophenyl)pentadeca-2,4,8,10,12,14-hexaenoyl-[spectinabilin polyketide synthase]" [] null null -1 "CC(/CCC(\O)=C(C)\C(\O)=C(C)\C(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OC[C@H](N[a holo acp domain within a [polyketide synthase]])C(=O)[a holo acp domain within a [polyketide synthase]])=O)=C\C(/C)=C\C(/C)=C\C(/C)=C\c1(ccc([N+](=O)[O-])cc1)"
"CPD-21834" "4-nitrobenzoyl-[spectinabilin polyketide synthase]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a holo acp domain within a [polyketide synthase]])C(=O)[a holo acp domain within a [polyketide synthase]])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1(ccc([N+](=O)[O-])cc1)"
"CPD-219" "D-lysine" ["D-2,6-diaminohexanoic acid"] "C6H15N2O2" 147.197 1 "C([NH3+])CCC[C@@H]([NH3+])C([O-])=O"
"CPD-21965" "a mitomycin" [] null null 0 null
"CPD-22030" "muscimol" ["5-(aminomethyl)-1,2-oxazol-3-ol", "3-hydroxy-5-aminomethylisoxazole", "agarin", "pantherine"] "C4H7N2O2" 115.111 1 "C([NH3+])c1(onc(O)c1)"
"CPD-22070" "an N-(stearoyl)-sphingoid base" ["a C18 ceramide"] null null 0 "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[R]"
"CPD-2209" "N-acetyl-α-D-glucosaminyl-diphospho-trans,octacis-decaprenol" ["GlcNAc-PP-C₅₀", "GlcNAc-pyrophosphoryldecaprenol", "N-acetyl-glucosaminyl-pyrophosphoryldecaprenol", "decaprenyl diphospho N-acetyl-glucosamine", "decaprenyl-N-acetyl-D-glucosaminyl-pyrophosphate", "N-acetyl-D-glucosaminyldiphosphodecaprenol", "N-acetyl-D-glucosaminyldiphospho-decaprenol", "glycolipid 1", "mono-trans, poly-cis-decaprenyl-N-acetyl-α-D-glucosaminyl-pyrophosphate", "lipid I"] "C58H95NO12P2" 1060.335 -2 "CC(C)=CCCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C))(=O)[O-])(=O)[O-]"
"CPD-22115" "de(cyclohexane-1-carbonyl)-thiazinotrienomycin E" [] "C31H42N3O6S" 584.749 1 "CC1(\[C@@H]([C@@H](C)[C@@H](OC(=O)[C@@H](C)[NH3+])C/C=C/C=C/C=C/[C@@H](CC(Nc2(cc3(NC(=O)CSc(c(CC\C=1)c2)3)))=O)OC)O)"
"CPD-22116" "de(cyclohexane-1-carbonyl-D-alanyl)-thiazinotrienomycin E" [] "C28H36N2O5S" 512.663 0 "CC1(\[C@@H]([C@@H](C)[C@@H](O)C/C=C/C=C/C=C/[C@@H](CC(Nc2(cc3(NC(=O)CSc(c(CC\C=1)c2)3)))=O)OC)O)"
"CPD-22307" "3-deoxy-D-arabino-heptulopyranuronate 7-phosphate" ["(2R,4R,5S,6R)-2,4,5-trihydroxy-6-[(phosphonatooxy)methyl]oxane-2-carboxylate", "cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate"] "C7H10O10P" 285.124 -3 "C(OP(=O)([O-])[O-])[C@@H]1([C@@H](O)[C@H](O)C[C@](O)(C(=O)[O-])O1)"
"CPD-22313" "(3S)-3-hydroxyoctanoyl-CoA" ["(3S)-3-hydroxycapryloy-CoA", "(S)-3-hydroxyoctanoyl-CoA", "(S)-3-hydroxycapryloy-CoA"] "C29H46N7O18P3S" 905.7 -4 "CCCCC[C@@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"CPD-22314" "cyanocob(II)inamide" [] "C49H72N12O8Co" 1016.113 0 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3](C#N)([N+]\2=3)([N+]4=5)[N+]\6=7)8))))))))"
"CPD-22315" "aquacob(II)inamide" ["aquocob(II)inamide"] "C48H74N11O9Co" 1008.111 1 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3]([OH2+])([N+]\2=3)([N+]4=5)[N+]\6=7)8))))))))"
"CPD-22316" "aquacyanocob(III)inamide" ["cyano-aquo-cob(III)inamide"] "C49H74N12O9Co" 1034.129 1 "C[C@@H](O)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]8([C@@]6(C)([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C7(\C(/C)=C4([C@@](C)(CC(N)=O)[C@H](CCC(N)=O)C5(\C=C2(C(C)(C)[C@H](CCC(N)=O)C3(\C(/C)=C1/N([Co-3]([OH2+])(C#N)([N+]\2=3)([N+]4=5)[N+]\6=7)8))))))))"
"CPD-22317" "a 2,2'-dilysocardiolipin" ["dilyso-CL", "DLCL", "diacylated CL", "sn-1(1')-diacyl-lysocardiolipin"] null null -2 "C([C@H](COP([O-])(OC[C@H](COP([O-])(OC[C@H](O)COC(=O)[R3])=O)O)=O)O)OC(=O)[R1]"
"CPD-22318" "microcin J25" ["MccJ25"] null null 0 null
"CPD-22328" "FAD-N5-oxide" [] "C27H32N9O16P2" 800.548 -1 "Cc5(c(C)cc6([N+](=O)c1(c(=O)[nH]c(=O)[nH]c1N(C[C@@H]([C@H](O)[C@H](O)COP(OP([O-])(OC[C@@H]4([C@@H](O)[C@@H](O)[C@H](n3(cnc2(c(N)ncnc23)))O4))=O)([O-])=O)O)c(c5)6)))"
"CPD-22329" "FMN-N⁵-oxide" ["flavin mononucleotide N⁵-oxide", "riboflavin 5'-phosphate N⁵-oxide"] "C17H18N4O10P" 469.324 -3 "Cc2(c(C)cc1([n+]([O-])c3(c(=O)[n-]c(=O)nc(n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-])c1c2)3)))"
"CPD-22331" "(Z)-2-methylureidoacrylate" ["(2Z)-3-(carbamoylamino)-2-methylprop-2-enoate"] "C5H7N2O3" 143.122 -1 "CC(\C(=O)[O-])=C\NC(N)=O"
"CPD-22332" "(Z)-2-methylaminoacrylate" [] "C4H6NO2" 100.097 -1 "CC(\C(=O)[O-])=C\N"
"CPD-22373" "(2E)-3,7-dimethylocta-2,6-diene-1-thiol" [] "C10H18S" 170.312 0 "CC(C)=CCCC(\C)=C/CS"
"CPD-22376" "ertapenem" [] "C22H23N3O7S" 473.50003 -2 "C[C@@H]2([C@@H]1([C@H](C(=O)N1C(\C([O-])=O)=C2/S[C@H]4(C[C@@H](C(Nc3(cc(C(=O)[O-])ccc3))=O)NC4))[C@H](C)O))"
"CPD-22419" "ferrioxamine B" [] "C25H46N6O8Fe" 614.521 1 "CC(=O)N2(O[Fe]1(ON(CCCCCNC(=O)CCC(=O)N(CCCCC[NH3+])O1)C(CCC(=O)NCCCCC2)=O))"
"CPD-225" "trans-aconitate" ["trans-aconitic acid", "(E)-prop-1-ene-1,2,3-tricarboxylate"] "C6H3O6" 171.086 -3 "C([O-])(=O)/C=C(CC([O-])=O)/C([O-])=O"
"CPD-22525" "p-aminophenyl-β-D-glucoside" ["4-aminophenyl-β-D-glucoside"] "C12H17NO6" 271.269 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc1(ccc(N)cc1))O2)"
"CPD-22526" "p-aminophenyl-α-D-glucoside" ["4-aminophenyl-α-D-glucoside"] "C12H17NO6" 271.269 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1(ccc(N)cc1))O2)"
"CPD-22527" "isopropyl β-D-thiogalactopyranoside" ["IPTG", "isopropyl thiogalactoside"] "C9H18O5S" 238.298 0 "CC(C)S[C@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)"
"CPD-22528" "phenylethyl-β-D-galactopyranoside" [] "C14H20O6" 284.308 0 "C(Cc1(ccccc1))O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2)"
"CPD-22536" "hepta-acylated Kdo₂ lipid A (E. coli)" ["hepta-acylated Re endotoxin", "palmitoylated Re endotoxin"] "C126H226N2O40P2" 2471.108 -6 "CCCCCCCCCCCCCCCC(O[C@@H](CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]4(O[C@H](CO[C@@]3(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]2(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C2)C(=O)[O-])C3))[C@H]([C@@H]([C@H]4NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP([O-])(=O)[O-])))CCCCCCCCCCC)=O"
"CPD-22538" "2-palmitoyl-sn-glycero-3-phosphoserine" [] "C22H43NO9P" 496.557 -1 "CCCCCCCCCCCCCCCC(=O)O[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)CO"
"CPD-22539" "lipid Y (E. coli)" ["palmitoylated lipid X"] "C50H94NO13P" 948.265 -2 "CCCCCCCCCCCCCCCC(O[C@@H](CC(N[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1OP([O-])(=O)[O-])CO)O)OC(C[C@@H](CCCCCCCCCCC)O)=O))=O)CCCCCCCCCCC)=O"
"CPD-22597" "6-deoxy-D-allose" ["D-allomethylose"] "C6H12O5" 164.158 0 "C[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O)C(O)O1)"
"CPD-22631" "(6R)-L-threo-6,7-dihydrobiopterin" ["threo-quinonoid dihydro-(6H)-biopterin", "threo-quinoid dihydrobiopterin"] "C9H13N5O3" 239.233 0 "C[C@H](O)[C@@H](O)[C@@H]2(/N=c1(c(nc(N)nc(=O)1)NC2))"
"CPD-22658" "arsenic triglutathione" ["ATG^III", "As(SG)₃"] "C30H45N9O18S3As" 990.836 -3 "C(NC([C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)CS[As](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(NCC([O-])=O)=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(NCC([O-])=O)=O)=O)C([O-])=O"
"CPD-22681" "3-O-methyl-D-mannose" ["3-O-methyl-D-mannopyranose"] "C7H14O6" 194.184 0 "CO[C@@H]1([C@H](O)C(O)O[C@H](CO)[C@@H](O)1)"
"CPD-22690" "5-fluorouridine 5'-monophosphate" ["5-F-UMP", "5-fluorouridine monophosphate", "fosfluoridine"] "C9H10N2O9FP" 340.158 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(cc(F)c(=O)[nH]c1=O))O2)O)O)"
"CPD-227" "α-D-lyxopyranose" ["α-D-lyxose"] "C5H10O5" 150.131 0 "C1(O[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-22724" "(L-asparaginyl)adenylate" ["L-asparaginyl-adenylate"] "C14H20N7O9P" 461.327 0 "C([C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))OP(OC([C@H](CC(N)=O)[NH3+])=O)([O-])=O"
"CPD-22802" "microcin B17 precursor peptide containing azole residues" [] null null -1 "CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCc1(nc(co1)c9(scc(C(=O)NCC(=O)NCC(N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCc2(nc(cs2)C(=O)NCC(=O)NCc8(nc(C(N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(NCc3(nc(cs3)c7(occ(C(NCC(=O)NCC(N[C@@H](CC(=O)N)C(=O)NCC(NCc6(nc(C(NCC(NCc5(nc(C(NCC(=O)N[C@@H](CO)C(N[C@H](Cc4(nc[nH]c4))C(=O)N[C@H]([C@@H](C)CC)C(=O)[O-])=O)=O)co5))=O)=O)co6))=O)=O)=O)n7)))=O)=O)sc8)))=O)n9)))=O)=O)=O)=O)NC(CNC(=O)[C@@H](NC([C@@H](N[a protein])[R])=O)C(C)C)=O"
"CPD-22805" "microcin B17" [] "C118H156N48O45S4" 3095.065 0 "CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCc1(nc(co1)c9(scc(C(=O)NCC(=O)NCC(N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCc2(nc(cs2)C(=O)NCC(=O)NCc8(nc(C(N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(NCc3(nc(cs3)c7(occ(C(NCC(=O)NCC(N[C@@H](CC(=O)N)C(=O)NCC(NCc6(nc(C(NCC(NCc5(nc(C(NCC(=O)N[C@@H](CO)C(N[C@H](Cc4(nc[nH]c4))C(=O)N[C@H]([C@@H](C)CC)C(=O)[O-])=O)=O)co5))=O)=O)co6))=O)=O)=O)n7)))=O)=O)sc8)))=O)n9)))=O)=O)=O)=O)NC(CNC(=O)[C@@H]([NH3+])C(C)C)=O"
"CPD-22841" "L-homocysteine thiolactone" ["3-aminothiolan-2-one"] "C4H8NOS" 118.173 1 "C1(SC(=O)[C@@H]([NH3+])C1)"
"CPD-22978" "4-hydroxy-2-pentenal-5-phosphate" [] "C5H7O6P" 194.08 -2 "C(=O)/C=C/C(COP([O-])(=O)[O-])O"
"CPD-23" "a [3Fe-3S] iron-sulfur cluster" ["Fe₃S₃", "a Fe₃S₃ center", "a Fe₃S₃ cluster", "a Fe₃S₃ iron-sulfur cluster", "a Fe₃S₃ iron-sulfur center", "[3Fe-3S]"] "HS3Fe3" 263.721 0 "[Fe]1(S[Fe]2(S1[Fe]S2))"
"CPD-230" "β-palatinose" ["6-O-α-D-glucopyranosyl-D-fructofuranose", "α-D-glucopyranose-(1→6)-β-D-fructofuranose"] "C12H22O11" 342.299 0 "C([C@H]2(O[C@H](OC[C@H]1(O[C@](O)(CO)[C@H]([C@@H]1O)O))[C@@H]([C@H]([C@@H]2O)O)O))O"
"CPD-23250" "a deoxyinosine in DNA" ["hypoxanthine in DNA"] null null -4 "C(OP(=O)O[a deoxyribonucleic acid])[C@H]6(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]5(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))C[C@H](OP(OC[C@H]4(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]3(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])3))(=O)[O-])4))(=O)[O-])5))(=O)[O-])6)"
"CPD-23251" "deoxyinosine-containing DNA after cleavage by EndoV" [] null null -2 "C(OP(=O)O[a deoxyribonucleic acid])[C@H]5(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]4(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))C[C@H](OP(OC[C@H]3(O[C@@H]([a nucleobase])C[C@H](O)3))(=O)[O-])4))(=O)[O-])5)"
"CPD-23305" "6-O-methyl-β-D-galacturonate" ["6-O-methyl-β-D-galacturonic acid"] "C7H12O7" 208.168 0 "COC(=O)[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)"
"CPD-23323" "2-(morpholin-4-yl)ethanesulfonate" ["MES", "2-(N-morpholino)ethanesulfonate", "2-(N-morpholino)ethanesulfonic acid"] "C6H12NO4S" 194.225 -1 "C(CS(=O)(=O)[O-])N1(CCOCC1)"
"CPD-23427" "aldehydo-L-arabinuronate" [] "C5H7O6" 163.107 -1 "C([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)=O"
"CPD-23428" "α-L-glycero-L-galacto-octulonopyranose 1-phosphate" [] "C8H12O12P" 331.149 -3 "C(OP([O-])(=O)[O-])[C@@]1(O)(O[C@@H](C(O)C(=O)[O-])[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-23429" "cis heme d" [] "C34H32N4O6Fe" 648.497 0 "C=CC3(\C8(\[N+]4(\[Fe]16([N+]5(\C(/[C@@]([C@@](C(\C=c2(c(c(c(\n12)=C\C(\C(/C)=3)=4)C=C)C))=5)(C)O)(CCC(=O)[O-])O)=C/c7(n6c(c(c7CCC(=O)[O-])C)\C=8))))))"
"CPD-2343" "3-dehydro-L-gulonate 6-phosphate" ["3-keto-L-gulonate 6-P", "3-keto-L-gulonate 6-phosphate"] "C6H8O10P" 271.097 -3 "C(OP([O-])([O-])=O)[C@H](O)[C@H](C([C@@H](C([O-])=O)O)=O)O"
"CPD-23430" "trans heme d" [] "C34H32N4O6Fe" 648.497 0 "C=CC3(\C8(\[N+]4(\[Fe]16([N+]5(\C(/[C@@]([C@](C(\C=c2(c(c(c(\n12)=C\C(\C(/C)=3)=4)C=C)C))=5)(C)O)(CCC(=O)[O-])O)=C/c7(n6c(c(c7CCC(=O)[O-])C)\C=8))))))"
"CPD-23431" "keto-L-glycero-L-galacto-octuluronate" [] "C8H13O9" 253.185 -1 "C(C([C@H]([C@@H]([C@@H]([C@H]([C@H](C([O-])=O)O)O)O)O)O)=O)O"
"CPD-23445" "cytidylyl MoO₂(OH)-molybdopterin cofactor" ["MoO₂-molybdopterin cytosine dinucleotide", "Mo(VI)-molybdopterin cytosine dinucleotide", "MoO₂(OH)Dtpp-mCDP", "MCD", "Mo-molybdopterin cytosine dinucleotide", "cytidylyl molybdenum cofactor (dioxo)"] "C19H22N8O16P2S2Mo" 840.434 -4 "C(OP(OP(OC[C@H]2(O[C@H]1(Nc4(nc([nH]c(=O)c(N[C@H]1C3(\S[Mo-](=O)(=O)([O-])SC\2=3))4)N))))([O-])=O)(=O)[O-])[C@@H]6([C@H]([C@H]([C@H](n5(ccc(N)nc5=O))O6)O)O)"
"CPD-23449" "sulfo-bis(guanylyl molybdopterin) cofactor" ["sulfo-bis(molybdopterin guanine dinucleotide)molybdenum cofactor", "MoS(Dtpp-mGDP)₂", "sulfo-bis-MGD", "sulfo-bis(molybdopterin guanine dinucleotide)molybdenum", "sulfo-molybdo-bis(pyranopterin guanine dinucleotide)", "sulfo-mo-bis(molybdopterin guanine dinucleotide)", "sulfo-Mo-bisPGD", "sulfo-Mo-bis(pyranopterin guanosine dinucleotide)"] null null -4 "C(OP([O-])(=O)OP([O-])(=O)OC[C@H]8(O[C@H]%10(Nc%11(nc(N)[nH]c(=O)c(N[C@@H](C9(\S[Mo]4([a bis(guanylyl molybdopterin) cofactor chaperone])(=S)(SC5(/[C@@H](COP([O-])(=O)OP(=O)([O-])OC[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)n2(cnc3(c(=O)[nH]c(N)nc23))))O[C@@H]6([C@H](C(\S4)=5)Nc7(c(=O)[nH]c(N)nc(N6)7))))SC\8=9))%10)%11))))[C@@H]%12([C@@H](O)[C@@H](O)[C@@H](O%12)n%13(cnc%14(c%13nc(N)[nH]c(=O)%14)))"
"CPD-23504" "darobactin" [] "C47H55N11O12" 966.018 0 "C(N)CC[C@H]6(c1(ccc2(c(c[nH]c(c1)2)[C@H]4(Oc3(cccc7(c3[nH]cc(C[C@H](N)C(N[C@@H](CC(=O)N)C(=O)NC4C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc5(ccccc5))C(=O)O)6)=O)7))))))"
"CPD-23531" "mechlorethamine" ["nitrogen mustard"] "C5H11NCl2" 156.055 0 "CN(CCCl)CCCl"
"CPD-23534" "a mechlorethamine derived bis-guanyl compound" [] "C15H21N11O2" 387.403 2 "CN(CC[n+]1(c2(c([nH]c(N)nc([nH]c1)2)=O)))CC[n+]3(c4(c([nH]c(N)nc([nH]c3)4)=O))"
"CPD-23638" "2-deoxy-2,3-dehydro-N-acetylneuraminate" ["2-deoxy-2,3-dehydro-N-acetylneuraminic acid", "Neu2en5Ac"] "C11H16NO8" 290.249 -1 "CC(=O)N[C@@H]1([C@H](\C=C(C([O-])=O)/O[C@H]1[C@H](O)[C@H](O)CO)O)"
"CPD-23688" "L-glycero-L-galacto-octuluronate" [] "C8H13O9" 253.185 -1 "C(C([C@H]([C@@H]([C@@H]([C@H]([C@H](C([O-])=O)O)O)O)O)O)=O)O"
"CPD-23690" "L-glycero-L-galacto-octuluronate-1-phosphate" [] "C8H12O12P" 331.149 -3 "C(C([C@H]([C@@H]([C@@H]([C@H]([C@H](C([O-])=O)O)O)O)O)O)=O)OP(=O)([O-])[O-]"
"CPD-23697" "sodium azide" ["N3Na"] "NaN3" 65.01 0 "[N-]=[N+]=[N-].[Na+]"
"CPD-23804" "an NDP-D-ribose" ["a nucleotide diphosphate D-ribose", "NDP-D-ribofuranose", "NDP-ribose"] null null -2 "C(O)[C@@H]1([C@@H](O)[C@@H](O)C(O1)OP(OP(OC[C@@H]2([C@H]([C@H]([C@H]([a nucleobase])O2)[R])O))([O-])=O)([O-])=O)"
"CPD-239" "cysteamine" ["2-aminoethanethiol", "β-aminoethanethiol", "β-mercaptoethylamine", "mercaptamine", "thioethanolamine"] "C2H8NS" 78.152 1 "C(CS)[NH3+]"
"CPD-23999" "2-heptyl-1-hydroxy-4(1H)-quinolinone" [] "C16H21NO2" 259.347 0 "CCCCCCCc1(cc(c2(ccccc(n1O)2))=O)"
"CPD-24126" "enterobacterial common antigen" ["ECA"] null null -5 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])O[C@H]9(O[C@H](CO)[C@@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O[C@@H]5(O[C@H](C(=O)[O-])[C@@H](O[C@H]4(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O[C@H]1(O[C@H](C)[C@H](NC(C)=O)[C@H](O[R])[C@@H](O)1))[C@H](O)[C@H](NC(C)=O)2))[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)4))[C@H](O)[C@H](NC(C)=O)5))[C@H](O)[C@@H](NC(C)=O)6))[C@@H](O)7))[C@H](O)[C@H](NC(C)=O)8))[C@H](O)[C@@H](NC(C)=O)9)"
"CPD-24196" "4,6-pyr-α-D-Gal-(1→4)-β-D-GlcA-(1→3)-2-O-Ac-α-D-Gal-(1→3)-α-L-Fuc-(1→4)-3-O-Ac-α-L-Fuc-(1→3)-α-D-Glc-PP-Und" ["4,6-pyruvoyl-α-D-galactosyl-(1→4)-β-D-glucoronosyl-(1→3)-2-O-acetyl-α-D-galactosyl-(1→3)-α-L-fucosyl-(1→4)-3-O-acetyl-α-L-fucosyl-(1→3)-α-D-glucosyldiphospho-ditrans,octacis-undecaprenol"] "C98H152O40P2" 2032.202 -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]7(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6(O[C@@H](C)[C@@H](O[C@@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O[C@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H]2([C@H](O[C@](C)(C([O-])=O)OC2)[C@H](O)[C@@H](O)3)))[C@H](O)[C@@H](O)4))[C@@H](OC(=O)C)5))O)C))[C@@H](OC(=O)C)[C@H](O)6))[C@@H](O)7))([O-])=O"
"CPD-24197" "α-D-Gal-(1→4)-β-D-GlcA-(1→3)-2-O-Ac-α-D-Gal-(1→3)-α-L-Fuc-(1→4)-3-O-Ac-α-L-Fuc-(1→3)-α-D-Glc-PP-Und" ["α-D-galactosyl-(1→4)-β-D-glucoronosyl-(1→3)-2-O-acetyl-α-D-galactosyl-(1→3)-α-L-fucosyl-(1→4)-3-O-acetyl-α-L-fucosyl-(1→3)-α-D-glucosyldiphospho-ditrans,octacis-undecaprenol"] "C95H151O38P2" 1963.162 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5(O[C@@H](C)[C@@H](O[C@@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O[C@H]4(O[C@H](CO)[C@H](O)[C@H](O[C@@H]3(O[C@H](C(=O)[O-])[C@@H](O[C@H]2(O[C@@H]([C@H](O)[C@H](O)[C@@H](O)2)CO))[C@H](O)[C@@H](O)3))[C@@H](OC(=O)C)4))O)C))[C@@H](OC(=O)C)[C@H](O)5))[C@@H](O)6))([O-])=O"
"CPD-24198" "β-D-GlcA-(1→3)-2-O-Ac-α-D-Gal-(1→3)-α-L-Fuc-(1→4)-3-O-Ac-α-L-Fuc-(1→3)-α-D-Glc-PP-Und" ["β-D-glucoronosyl-(1→3)-2-O-acetyl-α-D-galactosyl-(1→3)-α-L-fucosyl-(1→4)-3-O-acetyl-α-L-fucosyl-(1→3)-α-D-glucosyldiphospho-ditrans,octacis-undecaprenol"] "C89H141O33P2" 1801.02 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4(O[C@@H](C)[C@@H](O[C@@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O[C@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](OC(=O)C)3))O)C))[C@@H](OC(=O)C)[C@H](O)4))[C@@H](O)5))([O-])=O"
"CPD-24318" "arsenite^3-" ["arsorite", "trioxoarsenate(3-)", "trioxoarsenate(III)"] "O3As" 122.92 -3 "[As]([O-])([O-])[O-]"
"CPD-24319" "arsenite^2-" ["hydrogen arsenite", "HAsO₃^2-"] "HO3As" 123.928 -2 "[As](O)([O-])[O-]"
"CPD-24335" "acetic acid" ["ethanoic acid"] "C2H4O2" 60.052 0 "CC(O)=O"
"CPD-24463" "FMN-N⁵-peroxide" ["flavin mononucleotide N⁵-peroxide", "riboflavin 5'-phosphate N⁵-peroxide"] "C17H19N4O11P" 486.331 -4 "Cc2(c(C)cc1(N(O[O-])c3(c(=O)[nH]c(=O)[n-]c(N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-])c1c2)3)))"
"CPD-24487" "α-Hep-(1→3)-4-O-phospho-α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-lipid A (E. coli)" ["Rc LPS", "(heptosyl)₂-Kdo₂-lipid A phosphate (E. coli)"] "C124H219N2O54P3" 2694.996 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]5([C@H]([C@@H](O[C@H](CO[C@@]4(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]1(O[C@H]([C@@H](CO)O)[C@@H](O)[C@H](O)[C@H](O)1))[C@H](O)2))[C@H](O[C@]3(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C3)C(=O)[O-])C4))[C@H]5OP([O-])([O-])=O)OC[C@@H]6([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O6))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-24488" "(heptosyl)₃-Kdo₂-lipid A-phosphate (E. coli)" [] "C131H231N2O60P3" 2887.164 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]6([C@H]([C@@H](O[C@H](CO[C@@]5(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](O)[C@H](O)[C@H](O)2))[C@H](O)3))[C@H](O[C@]4(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C4)C(=O)[O-])C5))[C@H]6OP([O-])([O-])=O)OC[C@@H]7([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O7))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-24496" "a cobinamide" [] null null 1 "C[C@@H](O)CNC(=O)CC[C@@]1([C@@H](CC(N)=O)[C@@H]2([C@@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C4(\C(/C)=C7([C@@](CC(=O)N)([C@H](CCC(N)=O)C8(\C=C5(C(C)(C)[C@H](CCC(N)=O)C6(\C(/C)=C1/N2[Co-2]([N+]\3=4)([N+]\5=6)([N+]7=8)[a cobamide upper ligand]))))C)))))(C)"
"CPD-24509" "a cobinamide phosphate" ["a cobinamide-P"] null null -1 "C[C@@H](OP([O-])(=O)[O-])CNC(=O)CC[C@@]1([C@@H](CC(N)=O)[C@@H]2([C@@]3(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C4(\C(/C)=C7([C@@](CC(=O)N)([C@H](CCC(N)=O)C8(\C=C5(C(C)(C)[C@H](CCC(N)=O)C6(\C(/C)=C1/N2[Co-2]([N+]\3=4)([N+]\5=6)([N+]7=8)[a cobamide upper ligand]))))C)))))(C)"
"CPD-24513" "an α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-[lipid A]" ["a heptosyl-Kdo₂-[lipid A]"] null null -2 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@H]2(O[C@H](O[R6])[C@H](N[R4])[C@@H](O[R3])[C@H](O)2))[C@H](N[R2])[C@@H](O[R1])[C@@H]3O[R5]))C4)O[C@H]5(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)5)))"
"CPD-24514" "an α-Hep-(1→3)-α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-[lipid A]" ["a heptosyl₂-Kdo₂-[lipid A]", "a heptosyl-heptosyl-Kdo₂-[lipidA]", "a(heptosyl)₂-Kdo₂-[lipid A]"] null null -2 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@H]2(O[C@H](O[R6])[C@H](N[R4])[C@@H](O[R3])[C@H](O)2))[C@H](N[R2])[C@@H](O[R1])[C@H](O[R5])3))C4)O[C@H]6(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5(O[C@H]([C@@H](CO)O)[C@@H](O)[C@H](O)[C@H](O)5))[C@H](O)6)))"
"CPD-24515" "an α-Hep-(1→3)-4-O-phospho-α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-[lipid A]" ["a (heptosyl)₂-Kdo₂-[lipid A] phosphate"] null null -4 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@H]2(O[C@H](O[R6])[C@H](N[R4])[C@@H](O[R3])[C@H](O)2))[C@H](N[R2])[C@@H](O[R1])[C@H](O[R5])3))C4)O[C@H]6(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]5(O[C@H]([C@@H](CO)O)[C@@H](O)[C@H](O)[C@H](O)5))[C@H](O)6)))"
"CPD-24516" "an α-Hep-(1→7)-α-Hep-(1→3)-4-O-phospho-α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-[lipid A]" ["a (heptosyl)₃-Kdo₂-[lipid A]-phosphate"] null null -4 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@H]2(O[C@H](O[R6])[C@H](N[R4])[C@@H](O[R3])[C@H](O)2))[C@H](N[R2])[C@@H](O[R1])[C@H](O[R5])3))C4)O[C@H]7(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]6(O[C@H]([C@@H](CO[C@H]5(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)5))O)[C@@H](O)[C@H](O)[C@H](O)6))[C@H](O)7)))"
"CPD-24549" "gemcitabine" [] "C9H11N3O4F2" 263.2 0 "C(O)[C@@H]1([C@@H](O)C(F)(F)[C@@H](O1)n2(ccc(N)nc(=O)2))"
"CPD-24804" "lipid A-core oligosaccharide phosphoethanolamine (KdoII)" [] "C164H288N3O92P5" 3928.913 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]5(O[C@H](CO[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O)[C@H](O)[C@@H](O)5)))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)OP(=O)(OCC[NH3+])[O-])[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD-24805" "a peptidoglycan internal segment with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-glycine) tetrapeptide" [] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(NCC(=O)[O-])=O)C(=O)[O-])=O"
"CPD-24813" "D-fructose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)C(=O)[C@@H](O)[C@@H]([C@H](O)COP([O-])(=O)[O-])O"
"CPD-2482" "D-cycloserine" ["D-4-amino-3-isoxazolidinone", "D-4-amino-3-isoxazolidone", "orientomycin", "Seromycin"] "C3H7N2O2" 103.1 1 "C1(ONC(=O)[C@H]([NH3+])1)"
"CPD-2483" "L-cycloserine" ["L-4-amino-3-isoxazolidinone", "L-4-amino-3-isoxazolidone"] "C3H7N2O2" 103.1 1 "C1(ONC(=O)[C@@H]([NH3+])1)"
"CPD-24843" "(R)-lactic acid" [] "C3H6O3" 90.079 0 "C[C@@H](O)C(O)=O"
"CPD-24844" "(S)-lactic acid" ["L-lactic acid"] "C3H6O3" 90.079 0 "C[C@H](O)C(O)=O"
"CPD-24845" "lactic acid" ["2-hydroxypropanoic acid", "(RS)-lactic acid", "DL lactic acid"] "C3H6O3" 90.079 0 "CC(C(O)=O)O"
"CPD-24859" "a peptidoglycan internal segment with (L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine) tetrapeptide" [] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R4])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R3])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD-24862" "NiFe(CO)(CN)₂ cofactor" ["an [NiFeS] cluster", "a nickel-iron-sulfur cluster", "an NiFeS cluster", "an NiFeS center", "Ni-Fe bimetallic cofactor", "Ni-Fe active site", "[NiFe]-(CN)₂CO"] null 87.907 1 "C(#N)[Fe](C#[O+])C#N.S([a protein])[Ni](S[a protein])(S[a protein])S[a protein]"
"CPD-24871" "S-(2-succinyl)-glutathione" [] "C14H18N3O10S" 420.37 -3 "C(SC(CC([O-])=O)C(=O)[O-])[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-24906" "a (2E)-unsaturated fatty acid" ["an α,β-unsaturated fatty acid", "a trans-2-unsaturated fatty acid"] null null -1 "C(=O)([O-])/C=C/[R]"
"CPD-24910" "(L-lysyl)adenylate" ["L-lysylAMP", "L-lysyl-adenylate"] "C16H27N7O8P" 476.405 1 "C([NH3+])CCC[C@H]([NH3+])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"CPD-24931" "β-D-tagatopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@]1(O)([C@@H](O)[C@@H](O)[C@H](O)CO1)"
"CPD-24935" "α-D-ribulofuranose" [] "C5H10O5" 150.131 0 "C(O)[C@@]1(O)([C@H](O)[C@H](O)CO1)"
"CPD-24936" "keto-D-ribulose" [] "C5H10O5" 150.131 0 "C(O)[C@@H](O)[C@@H](O)C(=O)CO"
"CPD-24938" "α-L-ribulofuranose" [] "C5H10O5" 150.131 0 "C(O)[C@]1(O)([C@@H](O)[C@@H](O)CO1)"
"CPD-24939" "β-D-ribulofuranose" ["β-D-erythro-2-pentulofuranose"] "C5H10O5" 150.131 0 "C(O)[C@]1(O)([C@H](O)[C@H](O)CO1)"
"CPD-24954" "keto-D-tagatose" [] "C6H12O6" 180.157 0 "C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO"
"CPD-24959" "β-L-ribulofuranose" [] "C5H10O5" 150.131 0 "C(O)[C@@]1(O)([C@@H](O)[C@@H](O)CO1)"
"CPD-24961" "α-D-xylulofuranose" [] "C5H10O5" 150.131 0 "C(O)[C@@]1(O)([C@H]([C@@H](CO1)O)O)"
"CPD-25003" "β-L-galactopyranose" ["β-L-galactose"] "C6H12O6" 180.157 0 "C([C@@H]1(O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O))O"
"CPD-25021" "β-D-rhamnopyranose" ["β-D-rhamnose"] "C6H12O5" 164.158 0 "C[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)"
"CPD-25028" "α-D-xylopyranose" ["α-D-xylose"] "C5H10O5" 150.131 0 "C1(O[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"CPD-25235" "N-(1-deoxy-D-fructos-1-yl)-L-leucine" ["deoxyfructosyl-L-leucine"] "C12H23NO7" 293.316 0 "CC(C)C[C@@H](C(=O)[O-])[NH2+]C[C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-25236" "N-(1-deoxy-D-fructos-1-yl)-L-valine" ["fructosylvaline"] "C11H21NO7" 279.289 0 "CC(C)[C@@H](C(=O)[O-])[NH2+]C[C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-25240" "N¹-(1-deoxy-D-fructos-1-yl)-L-lysine" ["N^α-(D-fructosyl)-L-lysine"] "C12H25N2O7" 309.339 1 "C([C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1))[NH2+][C@H](C(=O)[O-])CCCC[NH3+]"
"CPD-25241" "N-(1-deoxy-D-fructos-1-yl)-L-alanine" ["deoxyfructosyl-L-alanine"] "C9H17NO7" 251.236 0 "C[C@@H](C(=O)[O-])[NH2+]C[C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-25244" "an N-(1-deoxy-D-fructos-1-yl)amine" ["a fructosamine"] null null 1 "C([R])[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD-25248" "N-(1-deoxy-D-fructos-1-yl)-L-glutamine" ["deoxyfructosyl-L-glutamine", "santhopine"] "C11H20N2O8" 308.288 0 "C([C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1))[NH2+][C@@H](CCC(N)=O)C(=O)[O-]"
"CPD-253" "4,5-seco-dopa" ["4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde"] "C9H10NO6" 228.181 -1 "C(=O)\C=C(C[C@H]([NH3+])C(=O)[O-])/C=C(C([O-])=O)/O"
"CPD-25317" "(L-valyl)adenylate" [] "C15H23N6O8P" 446.356 0 "CC(C)[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-25375" "waldiomycin" [] "C38H34O13" 698.679 -4 "C[C@@H]6([C@@H](OC(=O)/C=C/C=C/C=C/[C@H]1([C@H](C)O[C@@](C(=O)[O-])(C)O1))CC[C@H](c5(ccc4(c(c3(c(ccc2(c(C([C@@H]([O-])[C@@]([O-])(C)C2)=O)3))c(c4c5[O-])=O))=O)))O6)"
"CPD-25382" "(R)-4'-phosphopantothenoyl-cytidylate" [] "C18H27N4O15P2" 601.377 -3 "CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-]"
"CPD-25444" "2''-O-lipoyl-ADP-D-ribose" [] "C23H33N5O15P2S2" 745.606 -2 "C1(SS[C@H](C1)CCCCC(O[C@@H]5([C@H](O)[C@@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])O[C@@H](O)5))=O)"
"CPD-255" "(S)-acetoin" ["(S)-2-acetoin", "L-(+)-acetoin", "(+)-acetoin", "(S)-acetylmethylcarbinol"] "C4H8O2" 88.106 0 "C[C@H](O)C(=O)C"
"CPD-25513" "(L-tryrosyl)adenylate" ["L-tryrosyl-AMP", "L-tryrosyl-adenylate"] "C19H23N6O9P" 510.399 0 "C(OP(OC([C@H](Cc1(ccc(O)cc1))[NH3+])=O)(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"CPD-25639" "a mannosylerythritol lipid" [] null null 0 "C([R2])C(=O)OC1([C@H](OC(=O)C[R1])[C@H](OC[C@@H]([C@H](O)CO)O)O[C@H](CO[R4])[C@@H](O[R3])1)"
"CPD-25747" "2-amino-3-carboxy-1,4-naphthoquinone" [] "C11H7NO4" 217.181 0 "c1(ccc2(c(c(c(C(=O)[O-])c(c(c1)2)=O)[NH3+])=O))"
"CPD-258" "2-nitrophenol" ["o-nitrophenol"] "C6H4NO3" 138.102 -1 "c1(ccc(c(c1)[N+](=O)[O-])[O-])"
"CPD-25849" "2-methylcitrate" ["2-hydroxybutane-1,2,3-tricarboxylate", "2-methylcitric acid"] "C7H7O7" 203.128 -3 "CC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-]"
"CPD-25858" "homocysteine" ["2-amino-4-mercaptobutyric acid"] "C4H9NO2S" 135.181 0 "C(S)CC(C(=O)[O-])[NH3+]"
"CPD-25891" "ferricrocin" [] "C28H44N9O13Fe" 770.555 0 "CC4(=[O+][Fe-3]1236(ON(CCC[C@@H]5(NC(=O)[C@H](CCCN(C(C)=[O+]1)O2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O3)4)NC(=O)5))C(=[O+]6)C))"
"CPD-259" "4-aminophenol" ["4-hydroxyaniline", "p-aminophenol", "4-aminobenzenol", "p-hydroxyaniline", "p-aminobenzenol"] "C6H7NO" 109.127 0 "c1(cc(ccc1N)O)"
"CPD-26024" "N-(1-deoxy-D-fructos-1-yl)-L-asparagine" ["fructosylasparagine", "fructose-L-asparagine", "D-fructose-L-asparagine"] "C10H18N2O8" 294.261 0 "C([C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1))[NH2+][C@@H](CC(N)=O)C(=O)[O-]"
"CPD-26189" "ornidazole" ["1-(2-hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazole", "1-(3-chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole", "alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol", "alpha-(chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol", "ornidazol", "ornidazole", "ornidazolum", "Ro 7-0207"] "C7H10N3O3Cl" 219.627 0 "Cc1(ncc([N+](=O)[O-])n(CC(CCl)O)1)"
"CPD-26204" "CDP-glycerol" ["rac-CDP-glycerol"] "C12H19N3O13P2" 475.242 -2 "C(O)C(O)COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O"
"CPD-26208" "glycerophosphoinositol" ["1-(sn-glycerophospho)-1D-myo-inositol", "GPI", "1-glyceryl-1-myo-Inosityl Phosphate"] "C9H18O11P" 333.208 -1 "C(O)C(O)COP([O-])(O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))=O"
"CPD-26279" "(2R)-tartronate semialdehyde" ["(2R)-2-hydroxy-3-oxopropanoate", "D-tartronate semialdehyde"] "C3H3O4" 103.054 -1 "C([C@H](C([O-])=O)O)=O"
"CPD-26396" "a hexonate" ["a hexonic acid"] null null 0 null
"CPD-264" "3-hydroxybenzoyl-CoA" [] "C28H36N7O18P3S" 883.61 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(c1(cc(ccc1)O))=O)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD-26400" "a macromolecule" [] null null 0 null
"CPD-26449" "methyltriphenylphosphonium" ["MTPP⁺"] "C19H18P" 277.325 1 "C[P+](c1(ccccc1))(c2(ccccc2))c3(ccccc3)"
"CPD-26469" "(L-histidyl)adenylate" ["L-histidyl-adenylate"] "C16H21N8O8P" 484.364 0 "c4([nH]cnc(C[C@@H](C(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))([O-])=O)=O)[NH3+])4)"
"CPD-26470" "(L-leucyl)adenylate" [] "C16H25N6O8P" 460.383 0 "CC(C)C[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-26471" "(L-phenylalanyl)adenylate" ["L-phenylalanyl-AMP", "L-phenylalanyl-adenylate"] "C19H23N6O8P" 494.4 0 "C(OP(OC([C@H](Cc1(ccccc1))[NH3+])=O)(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"CPD-26472" "(L-methionyl)adenylate" ["L-methionyl-adenylate"] "C15H23N6O8PS" 478.416 0 "CSCC[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-26473" "(L-isoleucyl)adenylate" [] "C16H25N6O8P" 460.383 0 "CC[C@H](C)[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-26474" "(L-glutaminyl)adenylate" ["L-glutaminyl-AMP", "L-glutaminyl-adenylate"] "C15H22N7O9P" 475.354 0 "C(OP(OC(=O)[C@@H]([NH3+])CCC(=O)N)(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-26475" "3-aminopiperidine-2-one" ["3-amino-2-piperidone", "cyclo-ornithine"] "C5H11N2O" 115.155 1 "C1(NC(=O)C([NH3+])CC1)"
"CPD-26476" "(L-ornithyl)adenylate" ["L-ornithyl-AMP", "L-ornithyl-adenylate"] "C15H25N7O8P" 462.378 1 "C([NH3+])CC[C@H]([NH3+])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"CPD-26477" "(L-homocysteinyl)adenylate" ["L-homocysteinyl-AMP", "L-homocysteinyl-adenylate"] "C14H21N6O8PS" 464.389 0 "C(S)C[C@H]([NH3+])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"CPD-26478" "(L-homoseryl)adenylate" [] "C14H21N6O9P" 448.328 0 "C(O)C[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-26479" "(D-aspartyl)adenylate" [] "C14H18N6O10P" 461.304 -1 "C([C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))OP(OC(=O)[C@H]([NH3+])CC([O-])=O)([O-])=O"
"CPD-26481" "(D-tryptophanyl)adenylate" ["D-tryptophanyl-AMP", "D-tryptophanyl-adenylate"] "C21H24N7O8P" 533.436 0 "c2(c(c1(ccccc1[nH]2))C[C@@H]([NH3+])C(=O)OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](O)[C@H](O)5))(=O)[O-])"
"CPD-26482" "(D-tyrosyl)adenylate" ["D-tyrosyl-AMP", "D-tyrosyl-adenylate"] "C19H23N6O9P" 510.399 0 "C(OP(OC(=O)[C@H]([NH3+])Cc1(ccc(O)cc1))(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"CPD-26483" "(L-norvalyl)adenylate" [] "C15H23N6O8P" 446.356 0 "CCC[C@H]([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"CPD-26488" "5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-carboxylate" ["5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-carboxylic acid"] "C7H8NO3S" 186.205 -1 "Cc1(c(CCO)sc(C(=O)[O-])n1)"
"CPD-26564" "triglycine" ["Gly-Gly-Gly"] "C6H11N3O4" 189.171 0 "C(C(NCC(NCC([O-])=O)=O)=O)[NH3+]"
"CPD-26565" "triglycylspermidine" [] "C13H31N6O3" 319.426 3 "C([NH3+])CC[NH2+]CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+]"
"CPD-26593" "carmofur" ["1-hexylcarbamoyl-5-fluorouracil", "mifurol", "yamaful"] "C11H16N3O3F" 257.264 0 "CCCCCCNC(n1(c(=O)[nH]c(=O)c(F)c1))=O"
"CPD-26594" "(octanoyl)adenylate" ["octanoyl-AMP"] "C18H27N5O8P" 472.414 -1 "CCCCCCCC(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])=O"
"CPD-26607" "(S)-2-bromopropanoate" ["(S)-2-bromopropionate"] "C3H4O2Br" 151.967 -1 "C[C@H](Br)C([O-])=O"
"CPD-26609" "(1R,5S,6S)-2-succinyl-5-enolpyruvyl-6-hydroxycyclohex-2-ene-1-carboxylate" [] "C14H13O9" 325.251 -3 "C=C(C(=O)[O-])O[C@H]1(C/C=C([C@H]([C@H](O)1)C(=O)[O-])/C(=O)CCC(=O)[O-])"
"CPD-26635" "albicidin" ["4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoate"] "C44H37N6O12" 841.809 -1 "CC(/C(Nc1(ccc(cc1)C(N[C@@H](CC#N)C(Nc4(ccc(C(Nc3(ccc(C(Nc2(ccc(C(=O)[O-])c(c2OC)O))=O)c(c3OC)O))=O)cc4))=O)=O))=O)=C\c5(ccc(cc5)O)"
"CPD-26676" "S-lactoylglutathione hemithioacetal" [] "C13H20N3O8S" 378.376 -1 "CC(=O)C(O)SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD-26678" "hypothiocyanous acid" ["HOSCN", "nitrilomethane-SO-thioperoxol", "hypothiocyanite"] "CHNOS" 75.085 0 "C(SO)#N"
"CPD-26685" "adenylyl MoO₂(OH)-molybdopterin cofactor" ["MoCo-AMP (dioxo)", "adenylated molybdenum cofactor (dioxo)"] "C20H22N10O15P2S2Mo" 864.45905 -4 "C(OP(OP(=O)([O-])OC[C@@H]1(C4(\S[Mo-](=O)(=O)([O-])SC(/[C@H]2([C@@H](O1)Nc3(c(N2)c(=O)[nH]c(N)n3)))=4)))(=O)[O-])[C@H]7(O[C@@H](n5(c6(c(nc5)c(N)ncn6)))[C@H](O)[C@H](O)7)"
"CPD-26686" "adenylyl MoO₃-molybdopterin cofactor" ["MoCo-AMP (trioxo)", "adenylated molybdenum cofactor (trioxo)"] "C20H22N10O15P2S2Mo" 864.459 -4 "C(OP(OP(=O)([O-])OC[C@@H]1(C4(\S[Mo-2](=O)(=O)(=O)SC(/[C@H]2([C@@H](O1)Nc3(c(N2)c(=O)[nH]c(N)n3)))=4)))(=O)[O-])[C@H]7(O[C@@H](n5(c6(c(nc5)c(N)ncn6)))[C@H](O)[C@H](O)7)"
"CPD-26731" "N-(1-deoxy-D-fructopyranos-1-yl)glycine" ["N-(1-deoxy-D-fructos-1-yl)glycine", "deoxyfructosylglycine", "fructoseglycine"] "C8H15NO7" 237.209 0 "C([NH2+]CC(=O)[O-])[C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"CPD-26745" "a viologen" [] null null 2 "c1([n+]([R])ccc(c1)c2(cc[n+]([R])cc2))"
"CPD-26748" "GlcNAc-1,6-anhMurNAc-L-Ala-γ-D-Glu-meso-DAP" ["GlcNAc-anhMurNAc-tripeptide"] "C34H52N6O19" 848.814 -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])=O"
"CPD-27" "phosphinate" ["hypophosphite"] "H2O2P" 64.988 -1 "[O-]P=O"
"CPD-270" "an N-acyl-D-glucosamine" [] null null 0 "C(N[C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O))(=O)[R]"
"CPD-27104" "lipid I (containing a pentapeptide)" [] null null -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)1))([O-])=O)(=O)[O-]"
"CPD-27111" "4-nitrophenyl-α-D-maltohexaoside" ["PG6"] "C42H65NO33" 1111.962 0 "c1(c(ccc(c1)O[C@@H]2([C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]3([C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]4([C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@@H]5([C@@H]([C@H]([C@@H]([C@@H](CO)O5)O[C@@H]6([C@@H]([C@H]([C@@H]([C@@H](CO)O6)O[C@@H]7([C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O))O)O))O)O))O)O))O)O))O)O))[N+](=O)[O-])"
"CPD-27208" "dimethylguanidinium" ["1,1-dimethylguanidine", "1.1-diMethylGdm⁺"] "C3H10N3" 88.132 1 "CN(C)C(N)=[NH2+]"
"CPD-273" "N-glycolylneuraminate" ["N-glycoloyl-neuraminate", "N--glycolylneuraminic acid", "Neu5Gc"] "C11H18NO10" 324.264 -1 "C(O)[C@@H](O)[C@@H](O)[C@@H]1(OC(O)(C([O-])=O)C[C@H](O)[C@@H](NC(CO)=O)1)"
"CPD-27301" "4-sulfobutanoate" ["4-sulfobutanoic acid"] "C4H6O5S" 166.14801 -2 "C(S(=O)(=O)[O-])CCC(=O)[O-]"
"CPD-27332" "4-(carboxyamino)butanoate" [] "C5H7NO4" 145.115 -2 "C(NC(=O)[O-])CCC(=O)[O-]"
"CPD-27358" "an α-Kdo-(2->4)-α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IV_A" ["an α-Kdo-(2→4)-α-Kdo-(2→4)--α-Kdo-(2→6)-Lipid A", "a Kdo₃-lipid IV_A"] null null -7 "C(O)[C@@H](O)[C@@H]5([C@H](O)[C@H](O)C[C@@](O[C@H]4([C@@H](O)[C@@H]([C@@H](CO)O)O[C@](O[C@H]3([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]2(O[C@@H](OC[C@@H]1([C@@H](O)[C@H](OC(=O)C[C@H](O)C[R3])[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O1))[C@H](NC(=O)C[C@H](O)C[R2])[C@@H](OC(=O)C[C@H](O)C[R1])[C@@H]2OP([O-])([O-])=O))C3)O))(C4)C(=O)[O-]))(O5)C(=O)[O-])"
"CPD-27360" "malachite green" [] "C23H25N2" 329.46402 1 "CN(C)c1(ccc(cc1)C(c2(ccccc2))=c3(ccc(cc3)=[N+](C)C))"
"CPD-27507" "UDP-N-acetyl-α-D-muramoyl-L-serine" ["UDP-MurNAc-L-Ser"] "C23H33N4O21P2" 763.47504 -3 "C[C@@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C(=O)N[C@@H](CO)C(=O)[O-]"
"CPD-27514" "carbonate radical" ["(CO3)(.-)", "carbonate radical", "CO3(.-)"] "CO3" 60.009003 -1 "C(=O)(O)[O-]"
"CPD-27768" "aldehydo 3,6-anhydro-α-L-galactose" [] "C6H10O5" 162.142 0 "C[C@@H]([C@H](C([C@@H](C=O)O)=O)O)O"
"CPD-280" "glutarate semialdehyde" ["5-oxopentanoate"] "C5H7O3" 115.108 -1 "C(CCCC(=O)[O-])=O"
"CPD-2841" "azide" ["trinitride (1-)"] "N3" 42.02 -1 "[N-]=[N+]=[N-]"
"CPD-288" "(1R,2S)-cyclohexa-3,5-diene-1,2-diol" ["cis-benzene glycol", "cis-cyclohexa-3,5-diene-1,2-diol", "cis-1,2-dihydrobenzene-1,2-diol", "ciscis-dihydrocatechol"] "C6H8O2" 112.128 0 "C1(\C=C/[C@H]([C@H](\C=1)O)O)"
"CPD-29" "p-chloromercuribenzoate" ["4-chloromercuribenzoic acid", "(4-carboxyphenyl)-chloro-mercury", "p-CMB", "p-chloromercuribenzoic acid"] "C7H4O2ClHg" 356.15 -1 "c1(ccc(cc1)C(=O)[O-])[Hg]Cl"
"CPD-291" "2-oxopimelate" ["2-oxoheptanedionic acid", "α-ketopimelate"] "C7H8O5" 172.137 -2 "C(=O)([O-])CCCCC(=O)C([O-])=O"
"CPD-296" "dihydrolipoate" ["Dihydrolipoic acid", "Dihydrothioctic acid", "DHLP"] "C8H15O2S2" 207.325 -1 "C(S)C[C@H](S)CCCCC(=O)[O-]"
"CPD-2961" "D-gluconate 6-phosphate" ["6-p gluconate", "6-phospho gluconate", "6-phosphogluconic acid", "6-phospho D-gluconate"] "C6H10O10P" 273.113 -3 "C([C@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O)O)OP([O-])([O-])=O"
"CPD-298" "N-methyl-L-alanine" ["N-methylalanine"] "C4H9NO2" 103.121 0 "C[C@H]([NH2+]C)C(=O)[O-]"
"CPD-3" "molybdate" ["MoO₄^2-", "molybdate ion", "MoO₄^-2"] "O4Mo" 159.938 -2 "[Mo](=O)(=O)([O-])[O-]"
"CPD-302" "D-aspartate" ["D-aspartic acid"] "C4H6NO4" 132.096 -1 "C(C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]"
"CPD-306" "D-lysopine" ["N²-(D-1-carboxyethyl)-L-lysine", "(R)-N(2)-(1-carboxyethyl)-L-lysine"] "C9H18N2O4" 218.252 0 "C[C@@H]([NH2+][C@H](C([O-])=O)CCCC[NH3+])C([O-])=O"
"CPD-31" "(R)-citramalate" ["(R)-2-methylmalic acid", "(3R)-citramalate", "(3R)-citramalic acid", "(3R)-α-hydroxypyrotartaric acid", "D-citramalate", "D-citramalic acid", "D-α-hydroxypyrotartaric acid", "(R)-2-methylmalate", "(R)-(-)-citramalic acid"] "C5H6O5" 146.099 -2 "C[C@](O)(C(=O)[O-])CC(=O)[O-]"
"CPD-313" "propane-1,3-diamine" ["trimethylenediamine", "1,3-propanediamine", "1,3-diaminopropane", "1,3-DAP"] "C3H12N2" 76.141 2 "C(CC[NH3+])[NH3+]"
"CPD-315" "cyanocob(III)alamin" ["cyanocobalamin", "rubramin", "vitamin B₁₂", "alphamine", "crystamine", "cyanoject", "cyomin", "cytamen", "hydrobexan", "rubesol"] "C63H88N14O14PCo" 1355.377 0 "Cc4(c(C)cc3(n2([C@H]%12(O[C@H](CO)[C@@H](OP(=O)(O[C@@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]%11([C@@]7(C)([C@](CC(=O)N)(C)[C@H](CCC(=O)N)C8(\C(/C)=C9([C@](CC(=O)N)(C)[C@H](CCC(=O)N)C%10(\C=C5(C(C)(C)[C@H](CCC(=O)N)C6(\C(/C)=C1/N([Co-3]([n+](c2)c3c4)(C#N)([N+]\5=6)([N+]\7=8)[N+]9=%10)%11)))))))))[O-])[C@@H](O)%12))))"
"CPD-316" "reduced riboflavin" ["4a,5-dihydroriboflavine", "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine", "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione"] "C17H22N4O6" 378.384 0 "Cc1(cc3(c(cc(C)1)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2(\C(C(=O)NC(=O)/N=2)N3)))"
"CPD-318" "monodehydroascorbate radical" ["monodehydroascorbic acid", "semidehydroascorbic acid", "semidehydroascorbate", "ascorbyl radical"] "C6H7O6" 175.118 0 "C(O)[C@H](O)[C@@H]1(C(\O)=C(C(=O)O1)\O)"
"CPD-326" "butan-2-ol" ["2-butyl alcohol", "1-methylpropyl alcohol", "1-methyl-1-propanol", "2-butanol", "sec-butyl alcohol", "butylene hydrate", "methyl ethyl carbinol", "2-hydroxybutane"] "C4H10O" 74.122 0 "CCC(O)C"
"CPD-330" "L-galactono-1,4-lactone" ["L-galactono-γ-lactone", "L-galactonate-γ-lactone", "L-galactonic acid-γ-lactone", "L-galactonic acid-g-lactone"] "C6H10O6" 178.141 0 "C(O)[C@H](O)[C@@H]1([C@@H](O)[C@H](O)C(=O)O1)"
"CPD-334" "2,3-didehydro-L-gulonate" ["(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate", "2,3-diketo-L-gulonate", "DKG", "L-xylo-hex-2-enonic acid", "L-xylo-hex-2-enonate", "2,3-dioxo-L-gulonate"] "C6H7O7" 191.117 -1 "C([C@@H]([C@H](C(C(C([O-])=O)=O)=O)O)O)O"
"CPD-3344" "pyruvic oxime" [] "C3H4NO3" 102.069 -1 "CC(/C(=O)[O-])=N\O"
"CPD-335" "(R)-3-hydroxybutanoate" ["D-3-hydroxybutyrate", "D-β-hydroxybutyrate", "(R)-3-hydroxybutanoic acid", "(R)-3-hydroxybutyric acid", "β-hydroxybutyric acid", "b-hydroxybutyric acid", "(R)-3-hydroxybutyrate"] "C4H7O3" 103.097 -1 "C[C@H](CC([O-])=O)O"
"CPD-343" "3-deoxy-D-glycero-2,5-hexodiulosonate" ["(4S)-4,6-dihydroxy-2,5-dioxohexanoate", "2,5-diketo-3-deoxy-D-gluconate", "2,5-diketo-3-deoxygluconate", "DKII", "2,5-didehydro-3-deoxy-L-galactonate"] "C6H7O6" 175.118 -1 "C(C([C@H](CC(C([O-])=O)=O)O)=O)O"
"CPD-3462" "N⁸-acetylspermidine" ["N-[4-(3-aminopropylamino)butyl]acetamide"] "C9H23N3O" 189.3 2 "CC(=O)NCCCC[NH2+]CCC[NH3+]"
"CPD-347" "1,3-propanediol" ["propane-1,3-diol", "Trimethylene glycol", "PDO", "TMG"] "C3H8O2" 76.095 0 "C(CCO)O"
"CPD-352" "17β-estradiol" ["estradiol", "β-estradiol", "oestradiol"] "C18H24O2" 272.386 0 "C[C@]12([C@@H](CC[C@H](O)1)[C@@H]4([C@H](CC2)c3(c(cc(O)cc3)CC4)))"
"CPD-355" "D-arabinitol" ["D-arabitol", "D-arabinol", "D-lyxitol", "(2R,4R)-pentane-1,2,3,4,5-pentol"] "C5H12O5" 152.147 0 "C(O)[C@@H](O)[C@@H](O)[C@H](O)CO"
"CPD-3561" "lactulose" ["β-D-Gal-(1→4)-D-Fruf"] "C12H22O11" 342.299 0 "C(O)[C@H]2(O[C@@H](O[C@@H]1([C@@H](CO)O[C@](O)(CO)[C@@H](O)1))[C@H](O)[C@@H](O)[C@@H](O)2)"
"CPD-3563" "Tween 80" ["polysorbate 80"] "C32H60O10" 604.82 0 "CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1(C(C(CO1)OCCO)OCCO))OCCO"
"CPD-3564" "(S)-2-hydroxybutanoate" ["L-2-hydroxybutyric acid", "L-2-hydroxybutyrate", "L-α-hydroxybutyrate", "a-hydroxybutyric acid", "(S)-2-hydroxybutyrate"] "C4H7O3" 103.097 -1 "CC[C@H](O)C(=O)[O-]"
"CPD-3565" "methyl-α-D-galactopyranoside" ["1-Methyl-D-galactopyranoside", "α-methylgalactoside", "α-methyl-D-galactopyranoside", "α-methyl-D-galactoside", "methyl-α-D-galactoside", "1-O-methyl-α-D-galactopyranose", "a-methyl-D-galactoside"] "C7H14O6" 194.184 0 "CO[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1)"
"CPD-3566" "Tween 20" ["POE (20) sorbitan monolaurate", "POE (6) sorbitol monolaurate", "polyoxyethylene (20) sorbitan monolaurate", "polyoxyethylene sorbitan monolaurate", "polysorbate 20", "sorbitan", "tween (R) 20"] "C26H50O10" 522.675 0 "CCCCCCCCCCCC(=O)OCCOCC(C1(C(C(CO1)OCCO)OCCO))OCCO"
"CPD-3567" "Tween 40" [] "C26H50O3" 410.679 0 "CCCCCCCCCCCCCCCC(=O)OCCC(C)C1([C@@H](C)C(C)CO1)"
"CPD-3569" "glycyl-L-glutamate" ["glycyl-L-glutamic acid", "Gly-Glu"] "C7H11N2O5" 203.174 -1 "C([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C([O-])=O"
"CPD-3570" "methyl β-D-glucoside" ["methyl-β-D-glucose", "methyl-β-D-glucopyranoside", "1-O-methyl-β-D-glucopyranose", "methyl-β-D-glucopyranoside hemihydrate", "β-methyl-D-glucoside", "b-methyl-D-glucoside"] "C7H14O6" 194.184 0 "CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-3571" "propane-1,2,3-tricarboxylate" ["propane 1,2,3-tricarboxylic acid", "beta-carboxyglutaric acid", "tricarballylate", "tricarballylic acid", "1,2,3-propanetricarboxylic acid"] "C6H5O6" 173.102 -3 "C(C(=O)[O-])C(C(=O)[O-])CC(=O)[O-]"
"CPD-3572" "mono-methyl hydrogen succinate" ["butanedioic acid monomethyl ester", "methyl hydrogen succinate", "monomethylsuccinate"] "C5H7O4" 131.108 -1 "COC(=O)CCC(=O)[O-]"
"CPD-3573" "methyl pyruvate" ["propanoic acid, 2-oxo-, methyl ester", "pyruvic acid methylester"] "C4H6O3" 102.09 0 "CC(=O)C(=O)OC"
"CPD-358" "(R)-lactaldehyde" ["D-lactaldehyde", "D-2-hydroxy-propionaldehyde"] "C3H6O2" 74.079 0 "C[C@H](C=O)O"
"CPD-3582" "methyl α-D-glucoside" ["α-methyl-D-glucoside", "α-methylglucoside", "methyl α-D-glucopyranose", "methyl α-D-glucopyranoside", "methyl-D-glucoside", "a-methyl-D-glucoside", "αMG"] "C7H14O6" 194.184 0 "CO[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-3602" "laminaran" ["a laminarin", "laminarin"] null null 0 "C([C@H]4(O[C@@H](OC[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[R2])O)O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[R1])O))O))O))[C@@H]([C@H]([C@@H]4O)O)O))O"
"CPD-3604" "N-acetyl-α-D-galactosamine" ["N-acetylgalactosamine", "acetylgalactosamine", "2-acetamido-2-deoxy-D-galactopyranose", "2-acetamido-2-deoxy-D-galactose", "N-acetyl-D-chondrosamine", "α-D-galactopyranose, 2-(acetylamino)-2-deoxy-", "N-acetyl-D-galactosamine", "α-GalNAc"] "C8H15NO6" 221.21 0 "CC(N[C@@H]1([C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O))=O"
"CPD-3605" "β-gentiobiose" ["gentiobiose", "β-D-Glcp-(1→6)-β-D-Glcp", "β-D-glucopyranose-(1→6)-β-D-glucopyranose"] "C12H22O11" 342.299 0 "C(O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@H]2(O[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)2)"
"CPD-3607" "α-L-glucopyranose" ["α-L-glucose"] "C6H12O6" 180.157 0 "C(O)[C@@H]1(O[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-3609" "maltitol" ["α-D-glucopyranosyl-(1→4)-D-glucitol", "4-O-α-D-glucopyranosyl-D-glucitol"] "C12H24O11" 344.315 0 "C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O))[C@H](O)CO"
"CPD-3611" "1-O-methyl-β-D-glucuronate" ["methyl-β-D-glucopyranosiduronic acid", "methylglucopyranosiduronic acid", "methyl-β-D-glucuronide", "1-O-methyl-β-D-glucuronic acid", "β-methyl-D-glucuronate", "b-methyl-D-glucuronic acid", "β-methyl-D-glucuronic acid"] "C7H11O7" 207.16 -1 "CO[C@@H]1(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD-3612" "methyl α-D-mannopyranoside" ["α-methyl mannopyranoside", "1-O-methyl-α-D-mannopyranoside", "methyl α-D-mannoside", "α-D-methyl mannoside", "α-methyl-D-(-)-mannoside", "a-methyl-D-mannoside"] "C7H14O6" 194.184 0 "CO[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1)"
"CPD-3613" "1-O-methyl-β-D-xylopyranose" ["methyl β-D-xyloside", "methyl β-D-xylopyranoside", "β-methyl-D-xyloside", "b-methyl-D-xyloside"] "C6H12O5" 164.158 0 "CO[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)"
"CPD-3614" "sedoheptulose anhydride" ["sedoheptulosan", "2,7-anhydro-β-D-altro-2-heptulopyranose"] "C7H12O6" 192.168 0 "C1(O[C@@]2(CO)([C@@H](O)[C@H](O)[C@H](O)[C@@H]1O2))"
"CPD-3615" "N-acetyl -D- glucosaminitol" ["2-Acetamido-2-deoxy-D-glucitol", "D-Glucitol, 2-(acetylamino)-2-deoxy-", "2-Acetamido-2-deoxyglucitol"] "C8H17NO6" 223.225 0 "CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD-3617" "decanoate" ["caprate", "decanoic acid", "n-decanoate", "n-capric acid", "caprinic acid", "caprinate", "capric acid"] "C10H19O2" 171.259 -1 "CCCCCCCCCC(=O)[O-]"
"CPD-3618" "2-oxovalerate" ["2-ketopentanoate", "2-oxopentanoate", "α-ketovaleric acid", "2-ketovalerate", "α-ketovalerate", "a-ketovaleric acid"] "C5H7O3" 115.108 -1 "CCCC(=O)C(=O)[O-]"
"CPD-362" "apiitol" [] "C5H12O5" 152.147 0 "C(C(CO)(O)C(O)CO)O"
"CPD-3621" "methyl D-lactate" ["methyl (R)-lactate", "D-lactic acid methyl ester", "D-lactate methyl ester"] "C4H8O3" 104.105 0 "C[C@H](C(OC)=O)O"
"CPD-3623" "sebacate" ["sebacic acid", "1,10-decanedioic acid", "1,8-Octanedicarboxylic acid", "n-decanedioic acid", "decanedioic acid", "decanedicarboxylic acid"] "C10H16O4" 200.234 -2 "C(CCCCC(=O)[O-])CCCC(=O)[O-]"
"CPD-3624" "sorbate" ["sorbic acid", "2-propenylacrylic acid", "1,3-pentadiene-1-carboxylic acid", "2,4-hexadienoic acid", "(2-butenylidene)acetic acid", "crotylidene acetic acid", "(E,E)-2,4-hexadienoic acid", "hexa-2,4-dienoic acid", "panosorb", "hexadienoic acid", "sorbistat", "trans,trans-2,4-hexadienoic acid", "trans,trans-sorbic acid", "preservastat", "α-trans-γ-trans-Sorbic acid"] "C6H7O2" 111.12 -1 "C/C=C/C=C/C(=O)[O-]"
"CPD-3627" "sec-butylamine" ["2-aminobutane", "2-aminobutane base", "2-butanamine", "2-butylamine", "butafume", "deccotane", "butanamine", "frucote", "methylpropylamine"] "C4H12N" 74.145 1 "CCC(C)[NH3+]"
"CPD-3633" "D-asparagine" [] "C4H8N2O3" 132.119 0 "C(C[C@H](C(=O)[O-])[NH3+])(N)=O"
"CPD-3642" "D-valine" ["2-amino-3-methylbutanoic acid(D)", "D-2-amino-3-methylbutyric acid", "D-2-amino-3-methylbutanoic acid", "(R)-valine"] "C5H11NO2" 117.147 0 "CC(C)[C@@H]([NH3+])C([O-])=O"
"CPD-3662" "2-phthalimidoglutarate" ["2-phthalimidoglutaric acid", "2-(1,3-dioxoisoindol-2-yl)glutaric acid", "L-2-phthalimidoglutaric acid", "N-phthaloyl-L-glutamic acid", "N-phthalyl-L-glutamic acid", "phthaloyl-L-glutamic acid", "N-phthaloyl-L-glutamate"] "C13H9NO6" 275.217 -2 "c1(ccc2(C(=O)N(C(=O)c(c1)2)[C@@H](CCC(=O)[O-])C(=O)[O-]))"
"CPD-3681" "n-amylamine" ["1-pentanamine", "1-aminopentane", "1-pentylamine", "monoamylamine", "norleucamine", "n-pentylamine"] "C5H14N" 88.172 1 "CCCCC[NH3+]"
"CPD-3682" "ethylenediamine" ["ethanediamine", "1,2-diaminoethane", "1,2-ethanediamine", "dimethylenediamine"] "C2H9N2" 61.106 1 "C([NH3+])CN"
"CPD-3684" "alloxan" ["2,4,5,6(1H,3H)-pyrimidinetetrone", "5,6-dioxouracil", "2,4,5,6-tetraoxohexahydropyrimidine"] "C4H2N2O4" 142.071 0 "c1(=O)(c(=O)[nH]c(=O)[nH]c(=O)1)"
"CPD-3685" "parabanate" ["parabanic acid", "2,4,5-trioxoimidazolidine"] "C3H2N2O3" 114.06 0 "C1(=O)(NC(=O)NC(=O)1)"
"CPD-3687" "2-aminocaprylate" ["2-aminocaprylic acid", "α-aminocaprylic acid", "2-aminooctanoic acid", "D,L-alpha-amino-caprylate", "DL-α-amino-caprylic acid"] "C8H17NO2" 159.228 0 "CCCCCCC([NH3+])C(=O)[O-]"
"CPD-369" "L-iditol" [] "C6H14O6" 182.173 0 "C([C@@H]([C@H]([C@@H]([C@@H](O)CO)O)O)O)O"
"CPD-37" "5-dehydro-4-deoxy-D-glucuronate" ["4-deoxy-L-threo-5-hexosulose uronate", "4,5-dihydroxy-2,6-dioxo-hexanoate", "(4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate", "5-keto-4-deoxyuronate", "DKI", "4-deoxy-5-ketouronic acid"] "C6H7O6" 175.118 -1 "C(=O)[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]"
"CPD-3703" "triethyl phosphate" ["phosphoric acid, triethyl ester", "TEP", "ethyl phosphate", "triethoxyphosphine oxide"] "C6H15O4P" 182.156 0 "CCOP(=O)(OCC)OCC"
"CPD-3705" "adenosine 2'-monophosphate" ["2'-adenylic acid", "adenosine-2'-monophosphate", "AMP 2'-phosphate"] "C10H12N5O7P" 345.208 -2 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](OP([O-])(=O)[O-])[C@H](O)3)"
"CPD-3706" "adenosine 3'-monophosphate" ["3'-adenylic acid", "adenosine 3'-phosphate", "adenosine-3'-monophosphoric acid", "adenosine-3'-monophosphate", "3'-adenosine monophosphate"] "C10H12N5O7P" 345.208 -2 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP([O-])(=O)[O-])3)"
"CPD-3707" "adenosine 2',3'-cyclic monophosphate" ["cyclic 2',3'-AMP", "2',3'-Cyclic AMP", "adenosine 2',3'-(hydrogen phosphate)", "(2R,3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide", "(3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide", "adenosine cyclic 2',3'-(hydrogen phosphate)", "cyclic 2',3'-adenosine monophosphate"] "C10H11N5O6P" 328.201 -1 "C([C@@H]3([C@@H]4([C@H]([C@H](n1(c2(c(nc1)c(N)ncn2)))O3)OP(O4)([O-])=O)))O"
"CPD-3708" "guanosine 3'-monophosphate" ["guanosine 3'-phosphate", "3'-guanylic acid"] "C10H12N5O8P" 361.207 -2 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP([O-])(=O)[O-])3)"
"CPD-3709" "guanosine 2',3'-cyclic monophosphate" ["2',3'-cyclic GMP", "cyclic 2',3'-guanosine monophosphate"] "C10H11N5O7P" 344.2 -1 "C([C@H]4(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@@H]3(OP([O-])(=O)O[C@@H]34)))O"
"CPD-371" "1-octanal" ["1-caprylaldehyde", "1-octylaldehyde", "1-octaldehyde", "n-octanal"] "C8H16O" 128.214 0 "CCCCCCCC=O"
"CPD-3710" "cytidine 2'-monophosphate" ["2'-cytidylic acid", "cytidine 2'-phosphate", "2'-CMP"] "C9H12N3O8P" 321.183 -2 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)OP([O-])(=O)[O-])O)"
"CPD-3711" "cytidine-3'-monophosphate" ["3'-CMP", "cytidine 3'-phosphate", "3'-cytidylic acid"] "C9H12N3O8P" 321.183 -2 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(c(nc(cc1)N)=O))O2)O)OP([O-])(=O)[O-])"
"CPD-3713" "cytidine 2',3'-cyclic monophosphate" ["2',3'-cyclic CMP", "cyclic cytidine 2',3'-monophosphate"] "C9H11N3O7P" 304.176 -1 "C(O)[C@@H]2([C@@H]3([C@H]([C@H](n1(ccc(N)nc1=O))O2)OP(=O)([O-])O3))"
"CPD-3721" "cysteamine S-phosphate" ["ethanethiol, 2-amino-, S-ester with phosphorothioic acid", "phosphocysteamine", "2-aminoethanethiol dihydrogen phosphate (ester)", "s-(2-aminoethyl) phosphorothioate", "phosphorothioic acid, s-(2-aminoethyl) ester", "ethanethiol, 2-amino-, dihydrogen phosphate (ester)"] "C2H7NO3PS" 156.116 -1 "C(C[NH3+])SP(=O)([O-])[O-]"
"CPD-3722" "O-phospho-D-serine" [] "C3H6NO6P" 183.057 -2 "C(OP([O-])([O-])=O)[C@@H]([NH3+])C(=O)[O-]"
"CPD-3723" "uridine 2'-monophosphate" ["2'-uridylic acid", "uridine 2'-phosphate"] "C9H11N2O9P" 322.168 -2 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)OP([O-])(=O)[O-])O)"
"CPD-3724" "uridine 3'-monophosphate" ["3'-uridylic acid"] "C9H11N2O9P" 322.168 -2 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)OP([O-])(=O)[O-])"
"CPD-3725" "uridine 2'3'-cyclic monophosphate" ["2',3'-Cyclic UMP"] "C9H10N2O8P" 305.16 -1 "C(O)[C@H]2(O[C@@H](n1(ccc(=O)[nH]c1=O))[C@@H]3(OP(=O)([O-])O[C@H]23))"
"CPD-3727" "cyclic-UMP" ["uridine 3',5'-cyclic monophosphate", "cyclic 3'5'-uridine monophosphate"] "C9H10N2O8P" 305.16 -1 "C2(OP(O[C@H]3([C@@H](O)[C@H](n1(ccc(=O)[nH]c1=O))O[C@H]23))([O-])=O)"
"CPD-3728" "O-phospho-L-tyrosine" ["phosphotyrosine", "O(4)-phosphonato-L-tyrosine(2-)", "(2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate"] "C9H10NO6P" 259.155 -2 "C([C@H](Cc1(ccc(OP([O-])([O-])=O)cc1))[NH3+])(=O)[O-]"
"CPD-3729" "O-phospho-D-tyrosine" [] "C9H10NO6P" 259.155 -2 "C([C@@H](Cc1(ccc(OP([O-])(=O)[O-])cc1))[NH3+])(=O)[O-]"
"CPD-3731" "methylenediphosphonate" ["methylenediphosphonic acid", "MDP", "methanediphosphonic acid", "methanebisphosphonic acid", "medronic acid"] "CH4O6P2" 173.987 -2 "C(P(=O)([O-])O)P(=O)([O-])O"
"CPD-3732" "thymidine 3'-monophosphate" ["T3P", "[2-(hydroxymethyl)-5-[(5-methyl-2,4-dioxo-1H-pyrimidin-1-yl)]tetrahydrofuran-3-yl]oxyphosphonic acid", "3' thymidylic acid", "deoxythymidine 3'-monophosphate"] "C10H13N2O8P" 320.195 -2 "Cc1(c(=O)[nH]c(n(c1)[C@H]2(C[C@H](OP([O-])(=O)[O-])[C@@H](CO)O2))=O)"
"CPD-3733" "cyclic-TMP" ["thymidine 3',5'-cyclic monophosphate", "cyclic 3',5'-thymidine monophosphate"] "C10H12N2O7P" 303.188 -1 "Cc3(c(=O)[nH]c(n([C@H]1(C[C@@H]2(OP([O-])(=O)OC[C@@H](O1)2)))c3)=O)"
"CPD-3734" "thiophosphate" ["phosphorothiolate", "phosphorothionate"] "HO3PS" 112.04 -2 "[O-]P([O-])(O)=S"
"CPD-3735" "dithiophosphate" [] "HO2PS2" 128.1 -2 "[O-]P(O)(=S)[S-]"
"CPD-3736" "lanthionine" ["3,3'-thiobis-L-alanine", "3,3'-thiodi-L-alanine", "L-lanthionine", "β,β'-thiodi-L-alanine", "S-((2R)-2-amino-2-carboxyethyl)-L-cysteine", "S-(2-amino-2-carboxyethyl)-, (R)-L-cysteine", "DL-lanthionine"] "C6H12N2O4S" 208.232 0 "C([C@H](CSC[C@@H](C(=O)[O-])[NH3+])[NH3+])(=O)[O-]"
"CPD-3738" "N-acetyl-DL-methionine" ["acetyl-DL-methionine"] "C6H9NO4S" 191.201 -2 "C(CC(NC(=O)[O-])C(=O)[O-])SC"
"CPD-3739" "L-methionine sulfone" ["(S)-amino-4-(methylsulphonyl)butyric acid"] "C4H8NO5S" 182.171 -1 "C(C[C@H]([NH3+])C(=O)[O-])S(=O)(=O)[O-]"
"CPD-374" "sepiapterin" ["6-lactoyl-7,8-dihydropterin"] "C9H11N5O3" 237.218 0 "C[C@H](O)C(=O)C1(\CNc2(nc(N)[nH]c(=O)c(/N=1)2))"
"CPD-3740" "L-djenkolate" ["L-cysteine thioacetal of formaldehyde", "L-djenkolic acid", "β,β'-methylenedithiodialanine", "3,3'-methylenedithiobis(2-aminopropanoic acid)", "3,3'-(methylenedithio)-di-L-alanine"] "C7H14N2O4S2" 254.319 0 "C([C@@H](C(=O)[O-])[NH3+])SCSC[C@@H](C(=O)[O-])[NH3+]"
"CPD-3741" "thiourea" ["2-thiopseudourea", "2-thiourea", "pseudothiourea", "sulfourea", "THU", "thiocarbamide", "thiocarbonic acid diamide", "β-thiopseudourea"] "CH4N2S" 76.116 0 "C(=[NH2+])(N)[S-]"
"CPD-3742" "1-thio-β-D-glucose" ["thioglucose", "2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3,4,5-triol", "1-thio-b-D-glucose"] "C6H12O5S" 196.218 0 "C([C@H]1(O[C@H]([C@@H]([C@H]([C@H](O)1)O)O)S))O"
"CPD-3743" "taurocholate" ["2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulphonic acid", "2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulfonic acid", "2-((3-α,7-α,12-α-trihydroxy-24-oxo-5-β-cholan- 24-yl)amino)ethanesulfonic acid", "3α,7α,12α-trihydroxy-5β-cholanic acid 24-taurine", "acidum cholatauricum", "cholaic acid", "cholyltaurine", "ethanesulfonic acid, 2-(((3α,5β,7α,12α)-3,7,12- trihydroxy-24-oxocholan-24-yl)amino)-", "N-choloyltaurine", "N-choloyl-taurine", "taurocholic acid"] "C26H44NO7S" 514.696 -1 "C[C@H](CCC(=O)NCCS([O-])(=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))))"
"CPD-3744" "1-butanesulfonate" ["1-butanesulfonic acid", "1-butane sulfonic acid", "butane-1-sulfonic acid", "butanesulfonate", "n-butyl-1-sulfonate", "butane sulfonic acid"] "C4H9O3S" 137.173 -1 "CCCCS(=O)(=O)[O-]"
"CPD-3745" "isethionate" ["isethionic acid", "2-hydroxyethanesulfonate", "2-hydroxyethanesulfonic acid", "2-hydroxyethane-1-sulfonic acid", "2-hydroxyethane-1-sulfonate"] "C2H5O4S" 125.119 -1 "C(CO)S(=O)(=O)[O-]"
"CPD-3746" "methanesulfonate" ["methylsulfonate", "MSA", "methanesulfonic acid"] "CH3O3S" 95.093 -1 "CS(=O)(=O)[O-]"
"CPD-3747" "sulfolane" ["2,3,4,5-tetrahydrothiophene-1,1-dioxide", "1,1-dioxidetetrahydrothiofuran", "1,1-dioxothiolan", "1,1-dioxidetetrahydrothiophene", "bondelane A", "bondolane A", "cyclic tetramethylene sulfone", "cyclotetramethylene sulfone", "dihydrobutadiene sulfone", "dihydrobutadiene sulphone", "dioxothiolan", "sulfalone", "sulfolan", "sulpholane", "tetramethylene sulfone", "sulphoxaline", "tetrahydrothiophene 1,1-dioxide", "tetrahydrothiophene 1-dioxide", "tetrahydrothiophene dioxide", "thiacyclopentane dioxide", "thiophene, tetrahydro-, 1,1-dioxide"] "C4H8O2S" 120.166 0 "C1(CCCS(=O)(=O)1)"
"CPD-3764" "desferrioxamine B" ["deferoxamine", "deferrioxamine B"] "C25H49N6O8" 561.697 1 "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+]"
"CPD-3766" "menadione" ["2-methylnaphthoquinone", "2-methyl-1,4-naphthalenedione", "vitamin K₃", "2-methyl-1,4-naphthoquinone"] "C11H8O2" 172.183 0 "Cc2(cc(c1(ccccc1c2=O))=O)"
"CPD-377" "2-keto-D-gluconate" ["2-dehydro-D-gluconate"] "C6H9O7" 193.133 -1 "C(C([C@H]([C@@H]([C@@H](CO)O)O)O)=O)([O-])=O"
"CPD-3781" "β-cyclodextrin" ["cycloheptaamylose", "cycloheptaglucan", "cycloheptaglucosan", "cyclomaltoheptaose", "kleptose", "kleptose B", "rhodocap N", "ringdex B", "ringdex BL", "cycloheptapentylose", "betadex", "b-cyclodextrin"] "C42H70O35" 1134.994 0 "C([C@H]4(O[C@@H]3(O[C@H]1([C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]8([C@H](O)[C@@H](O)[C@@H](O[C@H]7([C@H](O)[C@@H](O)[C@@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@@H]6([C@H](O[C@H](O[C@H]5([C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)3)4)O[C@@H]5CO))[C@H](O)[C@@H](O)6)CO)))O[C@@H]7CO))O[C@@H]8CO)))))O"
"CPD-3782" "α-cyclodextrin" ["alfadex", "cyclohexaamylose", "cyclomaltohexaose", "cyclomaltohexose", "α-cycloamylose", "cyclohexapentylose", "α-dextrin", "α-cyclodextrin"] "C36H60O30" 972.852 0 "[C@H]56(O[C@H]7([C@H](O)[C@@H](O)[C@@H](O[C@H]1([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](O[C@H](CO)4)O[C@@H]([C@H](O)[C@@H](O)5)[C@@H](CO)O6)))))O[C@H](CO)7))"
"CPD-3783" "γ-cyclodextrin" ["cyclooctaamylose", "ringdex c", "cyclooctapentylose", "γ-dextrin", "g-cyclodextrin"] "C48H80O40" 1297.136 0 "C([C@H]4(O[C@@H]3(O[C@H]9([C@H](O)[C@@H](O)[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]8([C@H](O)[C@@H](O)[C@@H](O[C@H]7([C@H](O)[C@@H](O)[C@@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@@H]6([C@H](O[C@H](O[C@H]5([C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)3)4)O[C@@H]5CO))[C@H](O)[C@@H](O)6)CO)))O[C@@H]7CO))O[C@@H]8CO)))O[C@@H]9CO))))O"
"CPD-3785" "3-O-β-D-galactopyranosyl-D-arabinose" ["3-O-β-D-galactopyranosyl-L-arabinose", "3-O-galactosylarabinose", "arabinosylgalactose", "galactosylarabinose", "3-O-b-D-galactopyranosyl-D-arabinose"] "C11H20O10" 312.273 0 "C([C@H]([C@H]([C@@H](C=O)O)O[C@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO))O)O"
"CPD-3801" "melibionate" ["melibionic acid", "6-O-α-D-galactopyranosyl-D-gluconic acid"] "C12H21O12" 357.291 -1 "C([C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O)O))O"
"CPD-381" "(S)-2-hydroxyglutarate" ["L-2-hydroxyglutarate", "(S)-2-hydroxyglutaric acid", "(2S)-2-hydroxypentanedioic acid", "L-2-hydroxyglutaric acid"] "C5H6O5" 146.099 -2 "C(=O)([O-])[C@@H](O)CCC(=O)[O-]"
"CPD-387" "iodide" ["I^-"] "I" 126.904 -1 "[I-]"
"CPD-389" "N-carbamoyl-2-oxoglycine" ["oxaluric acid", "monooxalylurea", "ureido(oxo)acetic acid", "carbamyl oxamate", "oxalureate", "N-carbamoyloxamate", "2-(carbamoylamino)-2-oxoacetate", "oxalurate"] "C3H3N2O4" 131.068 -1 "C([O-])(=O)C(=O)NC(=O)N"
"CPD-3923" "a nylon-6 linear oligomer" ["[N-(6-aminohexanoyl)]_n"] null null -1 "C(CCCCC(NCCCCCC(=O)NCCCCCC([O-])=O)=O)NC(=O)CCCCC[R1]"
"CPD-397" "S-methyl-L-methionine" ["S-methylmethionine"] "C6H14NO2S" 164.242 1 "C[S+](CC[C@H]([NH3+])C(=O)[O-])C"
"CPD-4" "molybdopterin" ["MPT", "pyranopterin-dithiolate", "ene-dithiol pyranopterin", "H₂Dtpp-mP", "[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate", "H2Dtpp-mP"] "C10H12N5O6PS2" 393.328 -2 "C(OP([O-])(=O)[O-])[C@@H]1(C(\S)=C([C@H]2([C@@H](O1)Nc3(c(N2)c(=O)[nH]c(N)n3)))\S)"
"CPD-400" "guaiacol" ["a hydroxlyated aryl lignin fragment", "O-methoxyphenol", "catechol monomethyl ether", "1-hydroxy-2-methoxybenzene", "2-hydroxyanisole", "o--methoxyphenol", "2-methoxyphenol"] "C7H8O2" 124.139 0 "COc1(ccccc1O)"
"CPD-404" "N-methyl-L-glutamate" ["N-methyl-L-glutamic acid", "NMG", "N-methyl-glutamic acid", "N-methyl-glutamate"] "C6H10NO4" 160.149 -1 "C[NH2+][C@H](C(=O)[O-])CCC([O-])=O"
"CPD-405" "a phosphatidyl-N-methylethanolamine" [] null null 0 "C[NH2+]CCOP([O-])(=O)OC[C@@H](COC(=O)[R1])OC(=O)[R2]"
"CPD-409" "a 2-acylglycerol" ["a 2-monoglyceride", "a 2-glyceride", "a 2-MAG"] null null 0 "C(O)C(CO)OC(=O)[R]"
"CPD-415" "a 1-long-chain acyl-glycerone 3-phosphate" [] null null -2 "C(CCCCCCCCCCCC(OCC(COP([O-])(=O)[O-])=O)=O)[R]"
"CPD-421" "N²-succinyl-L-arginine" ["N²-succinylarginine"] "C10H17N4O5" 273.268 -1 "C(CC[C@H](NC(=O)CCC([O-])=O)C(=O)[O-])NC(N)=[NH2+]"
"CPD-4211" "prenyl diphosphate" ["dimethylallyl-diphosphate", "prenyl-diphosphate", "δ-prenyl diphosphate", "δ2-isopentenyl-diphosphate", "2-isopentenyl diphosphate", "dimethylallyl diphosphate", "DPP", "di-CH3-allyl-PPi", "dimethylallyl-PP", "dimethylallyl-PPi", "DMPP", "dimethylallyl pyrophosphate", "3-methylbut-2-en-1-yl diphosphate", "gamma,gamma-dimethylallyl pyrophosphate"] "C5H9O7P2" 243.069 -3 "CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]"
"CPD-424" "N-acetyl-L-histidine" ["N2-Acetylhistidine", "N-acetylhistidine", "N-α-acetyl-L-histidine"] "C8H10N3O3" 196.185 -1 "CC(=O)N[C@@H](Cc1(c[nH]cn1))C(=O)[O-]"
"CPD-426" "an N-acylglycine" [] null null -1 "C(NCC(=O)[O-])([R])=O"
"CPD-427" "an N-acyl-L-glutamine" [] null null -1 "C(=O)([R])N[C@H](C([O-])=O)CCC(=O)N"
"CPD-43" "1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane" [] "C14H9Cl5" 354.49 0 "C(C(c1(ccc(cc1)Cl))c2(ccc(cc2)Cl))(Cl)(Cl)Cl"
"CPD-432" "a multi-methyl-branched acyl-CoA" [] null null 0 "CC(C(C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP(O)(=O)O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))O)O)=O)C)[R]"
"CPD-442" "an N-acetyl-α-neuraminyl-(2→6)-β-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-ceramide" [] null null -1 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]3([C@H](O)[C@@H](O)[C@H](O[C@H]1([C@@H]([C@@H](O)[C@@H](O)[C@H](O1)CO[C@]2(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO))O))[C@H](O3)CO))NC([R])=O"
"CPD-4422" "chromate" ["CrO₄^2-"] "O4Cr" 115.998 -2 "[Cr](=O)([O-])([O-])=O"
"CPD-444" "S-methyl-5-thio-α-D-ribose 1-phosphate" ["5-methylthioribose-1-phosphate", "5-methylthio-D-ribose-1-phosphate", "1-phosphomethylthioribose", "1-phospho-5-S-methylthioribose", "1-PMTR", "1-phospho-5-S-methylthio-α-D-ribofuranoside", "S-methyl-5-thio-D-ribose 1-phosphate"] "C6H11O7PS" 258.182 -2 "CSC[C@H]1(O[C@H](OP([O-])(=O)[O-])[C@@H]([C@@H]1O)O)"
"CPD-4461" "plumbagin" ["plumbagine", "5-hydroxy-2-methyl-1,4-naphthoquinone"] "C11H8O3" 188.182 0 "Cc2(c(c1(cccc(c1c(c2)=O)O))=O)"
"CPD-448" "β-D-glucopyranose 1-phosphate" ["β-D-glucose 1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OP([O-])([O-])=O)"
"CPD-4501" "miconazole" ["1-(2,4-dichloro-β-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole", "1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-", "imidazole, 1-(2,4-dichloro-β-((2,4-dichlorobenzyl)oxy) phenethyl)-", "imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)"] "C18H14N2OCl4" 416.133 0 "c1(cncn1CC(OCc2(ccc(Cl)cc(Cl)2))c3(ccc(Cl)cc(Cl)3))"
"CPD-452" "a 6-(N-acetyl-α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol" ["N-acetyl-α-D-glucosaminylphosphatidylinositol"] null null -1 "CC(=O)N[C@@H]2([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](O[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](OC([R2])=O)COC([R1])=O)1))2)"
"CPD-4544" "tellurite" ["TeO2", "trioxotellurate(IV)", "tellurite ion"] "O3Te" 175.598 -2 "[O-][Te]([O-])=O"
"CPD-4584" "vanadate" ["ortho-vanadate", "tetraoxovanadate"] "O4V" 114.938 -3 "O=[V]([O-])([O-])[O-]"
"CPD-468" "L-2-aminoadipate" ["L-aminoadipic acid", "L-aminoadipate", "L-2-amino-hexanedioic acid", "L-α-aminoadipate", "L-α-aminoadipic acid", "L-2-aminoadipic acid", "L-2-aminohexanedioate", "aminoadipate"] "C6H10NO4" 160.149 -1 "C([O-])(=O)CCC[C@@H](C(=O)[O-])[NH3+]"
"CPD-469" "N-acetyl-L-glutamate 5-semialdehyde" ["N-acetylglutamate γ-semialdehyde", "N-acetyl-L-glutamate-5-semialdehyde", "N-acetyl-L-glutamate semialdehyde", "N-acetylglutamate semialdehyde", "2-acetamido-5-oxopentanoate"] "C7H10NO4" 172.16 -1 "CC(=O)N[C@H](C([O-])=O)CCC=O"
"CPD-473" "4,5-dioxopentanoate" ["diketovalerate", "4,5-dioxovalerate", "4-ketoglutarate semialdehyde", "4-oxoglutarate semialdehyde"] "C5H5O4" 129.092 -1 "C(=O)C(CCC([O-])=O)=O"
"CPD-4748" "3-aminobutanoate" ["β-homoalanine", "DL-3-aminobutyric acid", "DL-β-amino-n-butyric acid", "3-aminobutyric acid", "3-aminobutanoic acid", "DL-3-aminobutyrate", "beta aminobutyric acid"] "C4H9NO2" 103.121 0 "CC(CC(=O)[O-])[NH3+]"
"CPD-476" "4-(2-aminophenyl)-2,4-dioxobutanoate" [] "C10H8NO4" 206.177 -1 "C(C(CC(c1(c(cccc1)N))=O)=O)([O-])=O"
"CPD-478" "1-pyrroline-5-carboxylate" ["3,4-dihydro-2H-pyrrole-2-carboxylate"] "C5H6NO2" 112.108 -1 "C1(\CCC(\N=1)C(=O)[O-])"
"CPD-479" "4-(methylsulfanyl)-2-oxobutanoate" ["2-keto-methyl-thio-butyrate", "2-keto-4-methylthiobutyrate", "4-methylthio-2-oxobutanoate", "α-keto-4-methylthiobutyrate", "4-methylthio-2-ketobutyrate", "4-methylthio-2-ketobutanoate", "4-methylthio-2-oxobutyrate", "2-ketomethiobutyrate", "KMTB", "α-ketomethiobutyrate", "2-keto-4-methylthiobutyric acid", "α-ketomethiobutyric acid", "α-keto-γ-methylthiobutyrate", "α-keto-γ-methylthiobutyric acid", "2-oxo-4-methylthiobutanoic acid", "2-oxomethionine", "2-keto-4-methylthiobutanoate", "4-(methylthio)-2-oxobutanoate", "ketomethiobutyrate"] "C5H7O3S" 147.168 -1 "CSCCC(C([O-])=O)=O"
"CPD-4821" "kanamycin A" [] "C18H40N4O11" 488.534 4 "C([NH3+])[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@H](O1)O[C@@H]2([C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]3(O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H](O)3))[NH3+]))"
"CPD-4841" "dipicolinate" ["DPAC", "pyridine-dicarboxylate", "pyridine-2,6-dicarboxylate", "2,6-pyridine dicarboxylate", "dipicolinic acid"] "C7H3NO4" 165.105 -2 "c1(cc(nc(c1)C(=O)[O-])C(=O)[O-])"
"CPD-487" "adenosine 5'-phosphoramidate" ["adenosine-5'-monophosphoramidate", "AMP-NH2"] "C10H14N6O6P" 345.231 -1 "C(OP(N)([O-])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-4893" "sabinene" [] "C10H16" 136.236 0 "CC(C)C12(C(C1)C(CC2)=C)"
"CPD-497" "pseudouridine" [] "C9H12N2O6" 244.204 0 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@H]2([C@@H]([C@@H]([C@@H](CO)O2)O)O))"
"CPD-50" "a 2,2-dialkylglycine" [] null null 0 "C(C([R2])([NH3+])[R1])(=O)[O-]"
"CPD-502" "a ceramide 1-phosphate" [] null null -2 "C(OP([O-])([O-])=O)[C@H](NC(=O)[R2])[C@H](O)[R1]"
"CPD-504" "a 1-monoglyceride" ["a monoglyceride", "a 1-acylglycerol", "a 1-MAG", "a 1-monoacyl-glycerol"] null null 0 "C(O)C(COC(=O)[R])O"
"CPD-507" "β-D-cellobiose 6'-phosphate" ["β-D-cellobiose-6'-p", "6-phospho-β-D-glucosyl-(1,4)-β-D-glucose"] "C12H21O14P" 420.263 -2 "C(O)[C@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O))O)O)O)"
"CPD-510" "α-D-glucuronate 1-phosphate" ["glucuronate-1-P", "glucuronate-1-phosphate", "D-glucuronate-1-P", "D-glucuronate-1-phosphate", "1-phospho-α-D-glucuronate"] "C6H8O10P" 271.097 -3 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)OP([O-])([O-])=O))(=O)[O-]"
"CPD-511" "pantetheine" ["pantotheine", "D-Pantetheine", "(R)-Pantetheine"] "C11H22N2O4S" 278.366 0 "CC([C@@H](O)C(=O)NCCC(NCCS)=O)(C)CO"
"CPD-5161" "α-D-Man-(1→3)-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["α-D-mannosyl-(1→3)-β-D-mannosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphosphodolichol", "a (mannosyl)₂-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]4(O[C@H](CO)[C@@H](O[C@H]3([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO)O[C@@H]2([C@@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O)))[C@@H](CO)O3)O))[C@H](O)[C@@H](NC(=O)C)4))(=O)[O-])(=O)[O-])C"
"CPD-5162" "α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["α-D-mannosyl-(1→3)-[α-D-mannosyl-(1→6)]-α-D-mannosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphosphodolichol", "a (mannosyl)₃-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]5(O[C@H](CO)[C@@H](O[C@H]4([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO)O))O[C@@H]3([C@@H](O)[C@@H](O)[C@@H]([C@H](O3)CO)O)))[C@@H](CO)O4)O))[C@H](O)[C@@H](NC(=O)C)5))(=O)[O-])(=O)[O-])C"
"CPD-5163" "a (mannosyl)₄-(N-acetylglucosaminyl)₂-diphosphodolichol" ["an {α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol"] "C120H198N2O37P2" 2322.823 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC[C@@H](CCOP(OP(OC1(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)1)O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3([C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4([C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O))O)O[C@@H]5([C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6([C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)))O))O)NC(=O)C)))(=O)[O-])(=O)[O-])C"
"CPD-5164" "α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["a (mannosyl)₅-(N-acetylglucosaminyl)₂-diphosphodolichol", "α-D-mannosyl-(1→2)-α-D-mannosyl-(1→2)-α-D-mannosyl-(1→3)-[α-D-mannosyl-(1→6)]-β-D-mannosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]7(O[C@H](CO)[C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO)O))O[C@@H]5([C@@H](O[C@@H]4([C@@H](O[C@@H]3([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O))[C@H]([C@H](O)[C@H](O4)CO)O))[C@@H](O)[C@@H]([C@H](O5)CO)O)))[C@@H](CO)O6)O))[C@H](O)[C@@H](NC(=O)C)7))(=O)[O-])(=O)[O-])C"
"CPD-5165" "α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→3)-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["an {α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->3)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "{α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->3)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "a (mannosyl)₆-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]8(O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO)O[C@@H]3([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O)))O[C@@H]6([C@@H](O[C@@H]5([C@@H](O[C@@H]4([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@H](O5)CO)O))[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)[C@@H](NC(=O)C)8))(=O)[O-])(=O)[O-])C"
"CPD-5166" "α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["an {α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "{α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "a (mannosyl)₇-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]9(O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO)O[C@@H]4([C@@H](O[C@@H]3([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O3)O))[C@H]([C@H](O)[C@@H](CO)O4)O)))O[C@@H]7([C@@H](O[C@@H]6([C@@H](O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@H](O6)CO)O))[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O))[C@H](O)[C@@H](NC(=O)C)9))(=O)[O-])(=O)[O-])C"
"CPD-5167" "α-D-Man-a-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["an {α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "{α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "a (mannosyl)₈-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]%10(O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO)O)))[C@@H](CO)O9)O))[C@H](O)[C@@H](NC(=O)C)%10))(=O)[O-])(=O)[O-])C"
"CPD-5168" "α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["an {α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "{α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "a (mannosyl)₉-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]%11(O[C@H](CO)[C@@H](O[C@H]%10([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]9([C@@H](O[C@@H]8([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O))[C@H]([C@H](O)[C@H](O8)CO)O))[C@@H](O)[C@@H]([C@H](O9)CO)O)))[C@@H](CO)O%10)O))[C@H](O)[C@@H](NC(=O)C)%11))(=O)[O-])(=O)[O-])C"
"CPD-5169" "α-D-Glc-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["an {α-D-Glc-(1→3)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "{α-D-Glc-(1→3)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "a glucosyl-(mannosyl)₉-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(C)CCOP(OP(O[C@H]%12(O[C@H](CO)[C@@H](O[C@H]%11([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]%10([C@@H](O[C@@H]9([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O[C@@H]8([C@H](O)[C@H]([C@H](O)[C@@H](CO)O8)O)))[C@H]([C@H](O)[C@H](O9)CO)O))[C@@H](O)[C@@H]([C@H](O%10)CO)O)))[C@@H](CO)O%11)O))[C@H](O)[C@@H](NC(=O)C)%12))(=O)[O-])(=O)[O-]"
"CPD-5170" "α-D-Glc-(1→3)-α-D-Glc-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-diphosphodolichol" ["an {α-D-glucosyl-(1->3)-α-D-glucosyl-(1->3)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "{α-D-glucosyl-(1->3)-α-D-glucosyl-(1->3)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1->3)-[α-D-mannosyl-(1->2)-α-D-mannosyl-(1,6)]-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}diphosphodolichol", "a (glucosyl)₂(mannosyl)₉-(N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]%13(O[C@H](CO)[C@@H](O[C@H]%12([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]%11([C@@H](O[C@@H]%10([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O[C@@H]8([C@H](O)[C@H]([C@H](O)[C@@H](CO)O8)O[C@@H]9([C@H](O)[C@H]([C@H](O)[C@@H](CO)O9)O))))[C@H]([C@H](O)[C@H](O%10)CO)O))[C@@H](O)[C@@H]([C@H](O%11)CO)O)))[C@@H](CO)O%12)O))[C@H](O)[C@@H](NC(=O)C)%13))(=O)[O-])(=O)[O-])C"
"CPD-520" "quercetin" ["3,5,7,3',4'-pentahydroxyflavone", "3,5,7,3',4'-pentahydroflavone"] "C15H9O7" 301.232 -1 "c1(cc(O)c(O)cc1C2(/Oc3(c(C(=O)C(/O)=2)c(O)cc([O-])c3)))"
"CPD-522" "6-acetyl-D-glucose" [] "C8H14O7" 222.194 0 "CC(OC[C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)O)O))=O"
"CPD-524" "aspirin" ["salicylic acid acetate", "o-carboxyphenyl acetate", "O-acetylsalicylic acid", "o-acetoxybenzoic acid", "Easprin", "Azetylsalizylsaeure", "ASA", "acidum acetylsalicylicum", "acido acetilsalicilico", "acide acetylsalicylique", "acide 2-(acetyloxy)benzoique", "Acetylsalicylsaeure", "2-acetoxybenzoic acid", "acetylsalicylic acid", "2-acetoxybenzenecarboxylic acid", "acetylsalicylate"] "C9H7O4" 179.152 -1 "CC(Oc1(ccccc1C([O-])=O))=O"
"CPD-5242" "a tunicamycin" ["an N-[2-[3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl) tetrahydropyran-2-yl]oxy-6-[2-[5-[(2,4-dioxo-1H-pyrimidin-1-yl)] -3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5- dihydroxy-tetrahydropyran-3-yl]-5-methyl-hex-2-enamide", "a mycospocidin"] null null 0 "CC(N[C@@H]4([C@H]([C@@H]([C@@H](CO)O[C@H](O[C@H]3([C@H](NC(=O)[R])[C@@H](O)[C@@H](O)[C@@H](CC([C@@H]2([C@@H](O)[C@@H](O)[C@H](n1(ccc(=O)[nH]c1=O))O2))O)O3))4)O)O))=O"
"CPD-534" "D-myo-inositol (1,2,4,5,6)-pentakisphosphate" ["1D-myo-inositol 1,2,4,5,6-pentakisphosphate", "myo-inositol 1,2,4,5,6-pentakisphosphate", "inositol 1,2,4,5,6-pentakisphosphate"] "C6H7O21P5" 569.977 -10 "[C@H]1(O)([C@@H](OP([O-])(=O)[O-])[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)[O-])1)"
"CPD-535" "β-D-fructose 2,6-bisphosphate" ["fru 2,6-P₂", "fructose 2,6-diphosphate"] "C6H10O12P2" 336.085 -4 "C([C@H]1(O[C@@]([C@H]([C@@H]1O)O)(CO)OP([O-])([O-])=O))OP(=O)([O-])[O-]"
"CPD-536" "glycerol 2-phosphate" ["β-glycerol-phosphate", "2-glycerophosphate", "b-glycerol-phosphate", "β-glycerophosphate"] "C3H7O6P" 170.058 -2 "C(C(CO)OP([O-])([O-])=O)O"
"CPD-538" "a serine phosphoethanolamine" [] "C5H13N2O6P" 228.141 0 "C(COP(OCC(C(=O)[O-])[NH3+])([O-])=O)[NH3+]"
"CPD-5401" "p-chloromercuriphenylsulfonate" ["p-chloromercuriphenyl sulphonate", "p-chloromercuriphenyl sulphonic acid", "p-CMPSA", "p-chloromercuriphenylsulphonate", "PCMBS", "4-chloromercuribenzenesulfonate", "p-chloromercuribenzenesulfonate"] "C6H4O3SClHg" 392.199 -1 "c1(ccc(cc1)S(=O)([O-])=O)[Hg]Cl"
"CPD-541" "1-(sn-glycero-3-phospho)-1D-myo-inositol" ["1-glyceryl-1-myo-Inosityl phosphate", "glycero-phospho-myo-inositol", "sn-glycero-3-phospho-1-inositol", "GroPIns"] "C9H18O11P" 333.208 -1 "C(O)[C@@H](O)COP([O-])(O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))=O"
"CPD-543" "choline sulfate" [] "C5H13NO4S" 183.222 0 "C[N+](CCOS(=O)(=O)[O-])(C)C"
"CPD-546" "methylmalonate" ["Methylmalonic acid"] "C4H4O4" 116.073 -2 "CC(C([O-])=O)C([O-])=O"
"CPD-548" "S-formylglutathione" [] "C11H16N3O7S" 334.323 -1 "C(NC(=O)[C@H](CSC=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]"
"CPD-55" "octadecanal" [] "C18H36O" 268.482 0 "CCCCCCCCCCCCCCCCCC=O"
"CPD-551" "phosphonoacetaldehyde" ["2-phosphonoacetaldehyde", "(2-oxoethyl)-phosphonate", "acetylphosphonate"] "C2H4O4P" 123.025 -1 "C(CP([O-])(O)=O)=O"
"CPD-552" "trithionate" ["S₃O₆"] "O6S3" 192.176 -2 "[O-]S(=O)(=O)SS(=O)([O-])=O"
"CPD-5541" "phenylmethanesulfonyl fluoride" ["PMSF"] "C7H7O2FS" 174.189 0 "C(c1(ccccc1))S(=O)(F)=O"
"CPD-557" "a protein-N^ω-(ADP-D-ribosyl)-L-arginine" ["N2-(ADP-D-ribosyl)-L-arginine"] null null -1 "C([C@H](CCCNC(NC4([C@@H]([C@@H]([C@@H](COP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])O4)O)O))=[NH2+])N[a protein])(=O)[a protein]"
"CPD-558" "pimeloyl-CoA" ["6-carboxyhexanoyl-CoA", "pimelyl-CoA"] "C28H41N7O19P3S" 904.649 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CCCCCC([O-])=O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-560" "5-(methylsulfanyl)-D-ribose" ["5-methylthio-D-ribose", "5-methylthioribose", "S-methyl-5-thio-D-ribofuranose", "S-methyl-5-thio-D-ribose"] "C6H12O4S" 180.218 0 "CSC[C@H]1(OC([C@@H]([C@@H]1O)O)O)"
"CPD-5601" "N-monomethylethanolamine" [] "C3H10NO" 76.118 1 "C[NH2+]CCO"
"CPD-5602" "N-dimethylethanolamine" [] "C4H12NO" 90.145 1 "C[NH+](C)CCO"
"CPD-563" "a 1-O-(1Z-alk-1-enyl)-sn-glycero-3-phosphocholine" ["a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine", "a 1-O-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine"] null null 0 "C(\[R])=C\OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C"
"CPD-564" "S-ribosyl-L-homocysteine" ["Ribose-5-S-homocysteine", "S-D-ribosyl-L-homocysteine", "ribose-5-S-homocysteine", "S-ribosylhomocysteine", "S-(5-deoxy-D-ribos-5-yl)-L-homocysteine"] "C9H17NO6S" 267.296 0 "C(SC[C@H]1(OC(O)[C@H](O)[C@H](O)1))C[C@@H](C(=O)[O-])[NH3+]"
"CPD-5662" "4,5-secobiotin" ["9-mercaptodesthiobiotin", "9-mercaptodethiobiotin", "6-[2-oxo-5-(sulfanylmethyl)imidazolidin-4-yl]hexanoate"] "C10H17N2O3S" 245.316 -1 "C(C1(C(NC(N1)=O)CCCCCC(=O)[O-]))S"
"CPD-568" "N¹-acetylspermidine" ["an N-acetylspermidine"] "C9H23N3O" 189.3 2 "CC(=O)NCCC[NH2+]CCCC[NH3+]"
"CPD-5682" "D,L-malic semialdehyde" ["3-hydroxy-4-oxobutanoate"] "C4H5O4" 117.081 -1 "C(C(=O)[O-])C(O)C=O"
"CPD-571" "an N-(long-chain-acyl)ethanolamine" [] null null 0 "C(CCCCCCCCCCCC(=O)NCCO)[R]"
"CPD-5721" "thioguanine" ["6-thioguanine", "6-mercaptoguanine"] "C5H5N5S" 167.188 0 "c1([nH]c2(nc(N)nc(S)c(n1)2))"
"CPD-5742" "amobarbital" ["amytal"] "C11H17N2O3" 225.267 -1 "CCC1(C([N-]C(NC1=O)=O)=O)CCC(C)C"
"CPD-576" "an N-acyl-L-aspartate" [] null null -2 "C(N[C@H](C(=O)[O-])CC(=O)[O-])([R])=O"
"CPD-58" "octopamine" ["1-(4-hydroxyphenyl)-2-aminoethanol", "p-hydroxyphenylethanolamine", "D,L-octopamine"] "C8H12NO2" 154.188 1 "C(C(c1(ccc(cc1)O))O)[NH3+]"
"CPD-581" "N,N-Dimethylformamide" ["N,N-Dimethylmethanamide", "DMF"] "C3H7NO" 73.094 0 "CN(C)C=O"
"CPD-582" "guanylyl molybdenum cofactor" ["MGD", "MPT-GMP", "MoO₂(OH)Dtpp-mGDP", "molybdopterin guanine dinucleotide"] "C20H22N10O16P2S2Mo" 880.45905 -4 "C(OP(OP(=O)([O-])OC[C@H]2(O[C@H]1(Nc4(nc(N)[nH]c(=O)c(N[C@H]1C3(\S[Mo-]([O-])(=O)(=O)SC\2=3))4))))(=O)[O-])[C@H]7(O[C@@H](n5(c6(c(nc5)c(=O)[nH]c(N)n6)))[C@H](O)[C@H](O)7)"
"CPD-5821" "(S)-2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline" ["(S)-5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate", "(S)-OHCU", "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylate"] "C5H5N4O5" 201.118 -1 "C([C@]1(O)(NC(=O)/N=C1/NC(N)=O))(=O)[O-]"
"CPD-5861" "2-deoxy-D-galactose" ["2-deoxy-D-lyxohexose", "deoxygalactose"] "C6H12O5" 164.158 0 "C(O)[C@@H]1([C@H](O)[C@H](O)CC(O)O1)"
"CPD-593" "methylguanidinium" ["methylguanidine", "1-methylguanidine"] "C2H8N3" 74.105 1 "CNC(N)=[NH2+]"
"CPD-6" "a [2Fe-2S] iron-sulfur cluster" ["an iron-sulfur center (ambiguous)", "Fe₂S₂ iron-sulfur cluster", "a 2Fe-2S center", "a 2Fe-2S cluster", "2Fe-2S", "Fe₂S₂", "an Fe₂S₂ iron-sulfur center", "[2Fe-2S]", "[2Fe-2S] cluster", "Iron-sulfur (2Fe-2S)"] null null 0 "[Fe]1(S[R])(S[R])(S[Fe](S[R])(S[R])S1)"
"CPD-6001" "β-L-ribofuranse" [] "C5H10O5" 150.131 0 "C([C@@H]1(O[C@@H]([C@H]([C@H]1O)O)O))O"
"CPD-602" "5-amino-6-(5-phospho-D-ribosylamino)uracil" ["5-amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate", "5-amino-6-(5'-phosphoribosylamino)uracil"] "C9H13N4O9P" 352.197 -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@H]([C@H](O)[C@H](O)1)Nc2(c(N)c(=O)[nH]c(=O)[nH]2))"
"CPD-6041" "methotrexate" ["amethopterin"] "C20H20N8O5" 452.429 -2 "CN(Cc1(cnc2(nc(N)nc(N)c(n1)2)))c3(ccc(cc3)C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O)"
"CPD-605" "lumichrome" ["7,8-Dimethylalloxazine"] "C12H10N4O2" 242.237 0 "Cc1(c(cc2(c(c1)nc3(c(n2)[nH]c([nH]c3=O)=O)))C)"
"CPD-606" "(2R)-CDP-glycerol" [] "C12H19N3O13P2" 475.242 -2 "C(O)[C@@H](O)COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O))(=O)[O-])([O-])=O"
"CPD-6061" "F-dUMP" ["2-fluoro-2-deoxy-uridine 5'-monophosphate", "dUflMP", "2'-deoxy-5-fluoro-uridine 5'-monophosphate", "fluorodeoxyuridylate", "5-fluorodeoxyuridine monophosphate"] "C9H10N2O8FP" 324.159 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H](C[C@H](n1(cc(F)c(=O)[nH]c1=O))O2)O)"
"CPD-607" "adenosine tetraphosphate" ["Adenosine 5'-tetraphosphate", "p₄A"] "C10H12N5O16P4" 582.124 -5 "C(OP(OP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)([O-])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-608" "an acyladenylate" ["a 5'-acylphosphoadenosine"] null null -1 "C(OP(=O)([O-])OC([R])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-609" "P¹,P⁴-bis(5'-guanosyl) tetraphosphate" ["Gp4G", "bis(5'-guanosyl) tetraphosphate"] "C20H24N10O21P4" 864.359 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3))[C@H]6(O[C@@H](n4(c5(c(nc4)c(=O)[nH]c(N)n5)))[C@H](O)[C@H](O)6)"
"CPD-610" "trimetaphosphate" ["TMP", "trimetaphosphoric acid", "cyclo-triphosphoric acid", "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide", "2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle", "tri--oxido-tris(hydroxidooxidophosphorus)", "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triolate 2,4,6-trioxide"] "O9P3" 236.916 -3 "O=P1(OP(=O)(OP(O1)(=O)[O-])[O-])[O-]"
"CPD-611" "thiamine triphosphate" ["thiamin triphosphate"] "C12H16N4O10P3S" 501.26 -3 "Cc2([n+](Cc1(c(N)nc(C)nc1))csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])2)"
"CPD-6124" "1-pyrroline" [] "C4H8N" 70.114 1 "C1(CC\[NH+]=C/1)"
"CPD-618" "(2R,3S)-2-methylisocitrate" ["(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate", "methylisocitric acid", "methylisocitrate", "threo-Ds-2-methylisocitrate"] "C7H7O7" 203.128 -3 "C[C@@]([C@H](CC([O-])=O)C([O-])=O)(C([O-])=O)O"
"CPD-6182" "2,7-anhydro-α-N-acetylneuraminate" ["2,7-AN"] "C11H16NO8" 290.249 -1 "CC(=O)N[C@@H]2([C@@H](O)C[C@]1(O[C@H]([C@H](O)CO)[C@H](O1)2)(C([O-])=O))"
"CPD-62" "(2,3-dihydroxybenzoyl)adenylate" ["2,3-dihydroxybenzoyl-AMP", "2,3-dihydroxybenzoyl adenylate"] "C17H17N5O10P" 482.323 -1 "C(OP(OC(=O)c1(cccc(O)c(O)1))(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"CPD-622" "(2S,3S)-2-methylcitrate" ["(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate", "(2S,3S)-2-methylcitric acid"] "C7H7O7" 203.128 -3 "C[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]"
"CPD-624" "an N-acyl-neuraminate 9-phosphate" [] null null -3 "C(OP([O-])(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1(C(NC(=O)[R])[C@@H](O)CC(C(=O)[O-])(O)O1)"
"CPD-6242" "a protein-O-(N-acetyl-D-glucosaminyl)-trans-4-hydroxy-L-proline" [] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2(C[C@@H](C([a protein])=O)N([a protein])C2))"
"CPD-6262" "an (L-cysteinylglycine)-S-conjugate" ["a (Cys-Gly)-S-conjugate"] null null 0 "C(S[R])[C@@H](C(NCC([O-])=O)=O)[NH3+]"
"CPD-628" "3-oxalomalate" ["oxalomalate", "3-oxalomalic acid", "oxalomalic acid"] "C6H3O8" 203.085 -3 "C([O-])(=O)C(C(C([O-])=O)O)C(C(=O)[O-])=O"
"CPD-6301" "N-P-tosyl-L-phenylalanyl chloromethyl ketone" ["TPCK"] "C17H18NO3SCl" 351.847 0 "Cc1(ccc(cc1)S(=O)(=O)N[C@H](C(=O)CCl)Cc2(ccccc2))"
"CPD-6321" "a [procollagen] trans 4-hyroxy-L-proline" ["a [procollagen]-(2S,4R)-4-hydroxy-L-proline"] null null 0 "C1(N([a procollagen])[C@H](C([a procollagen])=O)CC(O)1)"
"CPD-633" "gentisate" ["gentisic acid", "hydroquinonecarboxylic acid", "2,5-dihydroxybenzoate", "2,5-DHBA", "2,5-dihydroxybenzoic acid", "2,5-dioxybenzoic acid", "3,6-dihydroxybenzoic acid", "5-hydroxysalicylic acid", "5-hydroxysalicylate"] "C7H5O4" 153.114 -1 "C(=O)([O-])c1(c(O)ccc(O)c1)"
"CPD-6366" "DIMBOA" ["2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one"] "C9H8NO5" 210.166 -1 "COc1(ccc2(c(c1)OC(C(N2[O-])=O)O))"
"CPD-644" "L-threo-3-phenylserine" ["L-threo-phenylserine", "L-threo-phenylserine", "L-threo-β-phenylserine", "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate"] "C9H11NO3" 181.191 0 "C([O-])(=O)[C@H]([C@H](c1(ccccc1))O)[NH3+]"
"CPD-650" "(3R)-hydroxybutanoyl-CoA" ["3-OH-butyryl-CoA", "OH-butyryl-CoA", "β-hydroxybutyryl-S-CoA", "D-3-hydroxybutyryl-CoA", "hydroxy-butyryl-CoA", "β-hydroxybutyryl-CoA", "3-hydroxybutyryl-CoA", "(3R)-3-hydroxybutanoyl-CoA", "3-hydroxybutanoyl-CoA"] "C25H38N7O18P3S" 849.593 -4 "C[C@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"CPD-653" "(S)-NADHX" ["(6S)-6-β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide"] "C21H29N7O15P2" 681.445 -2 "C1(/N([C@@H](O)CCC(/C(N)=O)=1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"CPD-656" "5-oxo-D-proline" ["D-Pyroglutamic acid", "D-5-Pyrrolidone-2-carboxylic acid"] "C5H6NO3" 128.107 -1 "C(=O)([C@@H]1(NC(CC1)=O))[O-]"
"CPD-6562" "DIMBOA-β-D-glucoside" ["(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl β-D-glucopyranoside", "DIMBOA-Glc"] "C15H19NO10" 373.316 0 "COc1(ccc3(c(c1)OC(O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))C(=O)N(O)3))"
"CPD-66" "(3R)-oxaloglycolate" ["(2R)-2-hydroxy-3-oxosuccinate", "(2R)-2-hydroxy-3-oxobutanedioate"] "C4H2O6" 146.056 -2 "C([C@@H](C(C(=O)[O-])=O)O)([O-])=O"
"CPD-660" "(R)-malate" ["D-malate", "D-malic acid", "D-(+)-malic acid"] "C4H4O5" 132.073 -2 "C(=O)([O-])C[C@@H](O)C([O-])=O"
"CPD-6602" "curcumin" ["diferuloylmethane"] "C21H20O6" 368.385 0 "COc2(cc(/C=C/C(/O)=C/C(/C=C/c1(cc(c(cc1)O)OC))=O)ccc(O)2)"
"CPD-665" "1-propanal" ["propionaldehyde"] "C3H6O" 58.08 0 "CCC=O"
"CPD-6661" "1D-myo-inositol (1,2,3,4,6)-pentakisphosphate" [] "C6H7O21P5" 569.977 -10 "[C@@H]1(O)([C@@H](OP([O-])(=O)[O-])[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])1)"
"CPD-667" "O-acetyl-L-homoserine" ["acetylhomoserine", "O-acetylhomoserine"] "C6H11NO4" 161.157 0 "CC(OCC[C@@H](C([O-])=O)[NH3+])=O"
"CPD-67" "2-phosphoglycolate" ["2-P-glycolate", "phosphoglycolate", "Phosphoglycolic acid"] "C2H2O6P" 153.008 -3 "C(OP([O-])(=O)[O-])C([O-])=O"
"CPD-671" "5-formimidoyltetrahydrofolate" ["an N5-formimido-THF", "an N5-formimidotetrahydrofolate", "a 5-formiminotetrahydrofolate"] null null -1 "C([C@@H]2(N(C=N)c1(c([nH]c(nc1NC2)N)=O)))Nc3(ccc(C(N[C@H](C(=O)[O-])CCC([R])=O)=O)cc3)"
"CPD-674" "trans-cinnamate" ["β-phenylacrylic acid", "(E)-3-phenyl-2-prop -2-enoic acid", "cinnamic acid", "cinnamate", "trans-cinnamic acid", "(E)-cinnamate"] "C9H7O2" 147.153 -1 "C(=O)([O-])/C=C/c1(ccccc1)"
"CPD-6746" "1D-myo-inositol 2-phosphate" ["D-myo-inositol 2-monophosphate", "Ins(2)P₁", "Ins2P"] "C6H11O9P" 258.121 -2 "[C@@H]1(O)([C@@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)1)"
"CPD-6761" "(2E)-2-hydroxypenta-2,4-dienoate" ["2-hydroxypenta-2,4-dienoate", "2-hydroxy-2,4-pentadienoate", "2-hydroxypent-2,4-dienoate", "2-hydroxy-2,4-pentadienoic acid", "cis-2-hydroxypenta-2,4-dienoate", "HPD"] "C5H5O3" 113.093 -1 "C=C/C=C(C([O-])=O)/O"
"CPD-678" "hydrogen selenide" ["dihydridoselenium", "H₂Se", "selane", "dihydrogen selenide", "[SeH₂]"] "H2Se" 80.976 0 "[SeH2]"
"CPD-68" "1-aminocyclopropane-1-carboxylate" ["1-aminocyclopropane-1-carboxylic acid", "ACC", "1-aminocyclopropanecarboxylic acid", "1-aminocyclopropanecarboxylate"] "C4H7NO2" 101.105 0 "C([O-])(=O)C1([NH3+])(CC1)"
"CPD-683" "cyclic-CMP" ["cyclic 3',5'-cytidine monophosphate", "cytidine cyclic-monophosphate", "cyclic 3',5'-CMP", "cytidine 3',5'-cyclic monophosphate"] "C9H11N3O7P" 304.176 -1 "c1(n(ccc(N)n1)[C@@H]2(O[C@H]3([C@H]([C@H]2O)OP([O-])(OC3)=O)))(=O)"
"CPD-69" "cyanate" ["cyanic acid", "hydrogen cyanate"] "CNO" 42.017 -1 "C([O-])#N"
"CPD-6901" "cerulenin" [] "C12H17NO3" 223.271 0 "C/C=C/C/C=C/CCC(=O)[C@@H]1(O[C@@H](C(N)=O)1)"
"CPD-6972" "4-(2'-carboxyphenyl)-4-oxobutyryl-CoA" ["succinylbenzoyl-CoA", "2-succinylbenzoyl-CoA", "2-(3'-carboxypropionyl)benzoyl-CoA", "o-succinylbenzoyl-CoA"] "C32H39N7O20P3S" 966.676 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CCC(c1(ccccc(C([O-])=O)1))=O)=O)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD-6982" "(R)-3-(3,4-dihydroxyphenyl)lactate" ["R(+)-(3,4-dihydroxyphenyl)lactic acid", "(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate"] "C9H9O5" 197.167 -1 "C([C@@H](Cc1(ccc(O)c(O)c1))O)(=O)[O-]"
"CPD-7" "a [4Fe-4S] iron-sulfur cluster" ["Iron-sulfur (4Fe-4S)", "a 4Fe-4S iron-sulfur cluster", "a 4Fe-4S center", "a 4Fe-4S cluster", "a 4Fe-4S iron-sulfur center", "a Fe₄S₄ iron-sulfur center", "a [4Fe-4S] iron-sulfur center", "[4Fe-4S]", "4Fe-4S", "[4Fe-4S] cluster", "Fe₄S₄ cluster"] "H4S4Fe4" 351.628 0 "[Fe]15(S4([Fe]3(S1[Fe]2(S([Fe](S23)4)5))))"
"CPD-7000" "isobutanal" ["isobutyraldehyde", "isobutylaldehyde"] "C4H8O" 72.107 0 "CC(C)C=O"
"CPD-702" "4-nitrobenzyl alcohol" ["4NBA"] "C7H7NO3" 153.137 0 "C(O)c1(ccc(cc1)[N+]([O-])=O)"
"CPD-703" "4-nitrobenzaldehyde" ["4NBZ", "p-nitrobenzaldehyde"] "C7H5NO3" 151.121 0 "C(=O)c1(ccc(cc1)[N+]([O-])=O)"
"CPD-7031" "3-methylbutanal" ["isovaleraldehyde", "isoamylaldehyde", "isopentaldehyde"] "C5H10O" 86.133 0 "CC(C)CC=O"
"CPD-7038" "methylmethanesulfonate" ["methylmesylate", "methylmethansulphonate", "methylmethansulfonat"] "C2H6O3S" 110.128 0 "COS(C)(=O)=O"
"CPD-7043" "amylopectin" [] null null 0 "C(O)[C@@H]6([C@@H](O[R3])[C@H](O)[C@@H](O)[C@@H](O[C@H]5([C@H](O)[C@@H](O)[C@@H](OC[C@@H]2([C@H]([C@H](O)[C@@H](O)[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[R2])O[C@H](CO)1))O2)O[C@H]4(O[C@H](CO)[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)4)))O[C@H](CO)5))O6)"
"CPD-7046" "S^2-" ["sulfanediide", "sulfide(2-)", "sulfur(2-)"] "S" 32.06 -2 "[S-2]"
"CPD-7076" "2-methylbutanoate" ["2-methylbutyric acid", "2-methylbutanoic acid", "α-methylbutyrate", "2-methylbutyrate"] "C5H9O2" 101.125 -1 "CCC(C)C(=O)[O-]"
"CPD-7082" "potassium cyanide" ["KCN", "kalium cyanid"] "K(CN)" 65.116 0 null
"CPD-7100" "(2S)-2-isopropyl-3-oxosuccinate" ["2-isopropyl-3-oxosuccinate"] "C7H8O5" 172.137 -2 "CC([C@H](C(=O)[O-])C(=O)C(=O)[O-])C"
"CPD-7181" "a ganglioside GM3" ["a 1-O-[O-(N-acetyl-α-neuraminyl)-2,3-α-D-galactosyl-1,4-β-D-glucosyl]ceramide", "a 1-O-[O-(N-acetyl-α-neuraminyl)-2,3-β-D-galactosyl-1,4-β-D-glucosyl]ceramide", "an N-acetyl-α-neuraminyl-2,3-β-D-galactosyl-1,4-β-D-glucosylceramide", "an (N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide", "hematoside", "an N-acetyl-α-neuraminyl-(2→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-ceramide", "II³Neu5AcLacCer", "N-acetylneuraminyllactose ceramide"] null null -1 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC([R])=O)CO[C@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]2(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)2)O[C@]3(C(=O)[O-])(C[C@@H]([C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O)O3)O)))"
"CPD-7182" "an N-acetyl-β-D-galactosaminyl-1,4-(β-N-acetylneuraminyl)-2,3-α-D-galactosyl-1,4-β-D-glucosylceramide" ["an N-acetyl-D-galactosaminyl-1,4-β-N-acetylneuraminyl-2,3-α-D-galactosyl-1,4-β-D-glucosylceramide"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC([R])=O)CO[C@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]2(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)2)O[C@]3(C(=O)O)(C[C@@H]([C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O)CO)O3)O[C@@H]4(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(=O)C)4))))"
"CPD-7188" "a ganglioside GM1a" ["a β-D-galactosyl-1,3-β-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine", "α-N-acetylneuraminosyl-(2→3)-[β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)]-β-D-galactosyl-(1→4)-β-D-glucosyl-ceramide", "α-N-acetylneuraminosyl-(2→3)-[β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)]-β-D-galactosyl-(1→4)-β-D-glucosyl-R", "a ganglioside GM1", "I³Neu5AcGg₄Cer", "Galβ(1,3)GalNAcβ(1,4)[Neu5Acα(2,3)]Galβ(1,4)Glcβ1Cer"] null null -1 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC([R])=O)CO[C@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]4(O[C@H](CO)[C@H](O[C@@H]3(O[C@@H]([C@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H]([C@@H](CO)O2)O))[C@@H](NC(=O)C)3)CO))[C@@H]([C@@H](O)4)O[C@]5(C(=O)[O-])(C[C@@H]([C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O)O5)O)))"
"CPD-722" "d-biotin d-sulfoxide" ["biotin sulfoxide", "5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate"] "C10H15N2O4S" 259.299 -1 "C1(S(=O)[C@@H](CCCCC(=O)[O-])[C@H]2(NC(=O)N[C@@H]12))"
"CPD-7221" "(3Z)-dodec-3-enoyl-CoA" ["12:1(n-9)", "12:1 cis-3", "cis-3-dodecenoyl-CoA", "3-cis-dodecenoyl-CoA", "(3Z)-dodecenoyl-CoA"] "C33H52N7O17P3S" 943.792 -4 "CCCCCCCC\C=C/CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-7222" "(2E)-dodec-2-enoyl-CoA" ["(2E)-dodecenoyl-CoA", "2-trans-dodecenoyl-CoA", "trans-dodec-2-enoyl-CoA"] "C33H52N7O17P3S" 943.792 -4 "CCCCCCCCC/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD-7246" "N-acetyl-α-D-galactosamine 1-phosphate" ["N-Acetyl-D-galactosamine 1-phosphate"] "C8H14NO9P" 299.174 -2 "CC(N[C@@H]1([C@@H](O)[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)[O-])1))=O"
"CPD-7248" "6-decylubiquinone" ["decylbenzylquinone", "DBQ"] "C19H30O4" 322.444 0 "CCCCCCCCCCc1(c(c(c(OC)c(c(C)1)=O)OC)=O)"
"CPD-7249" "6-decylubiquinol" [] "C19H32O4" 324.459 0 "CCCCCCCCCCc1(c(c(c(OC)c(c(C)1)O)OC)O)"
"CPD-7263" "a α-D-mannosyl-(1->6)-β-D-mannosyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-β-D-glucosaminyl-[protein]" [] null null 0 "CC(=O)N[C@H]4([C@H](OC([R])[C@@H](C(=O)[a protein])N[a protein])O[C@H](CO)[C@H](O[C@H]3([C@H](NC(=O)C)[C@@H](O)[C@@H](O[C@@H]2([C@@H](O)[C@@H](O)[C@@H](O)[C@H](CO[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))O2))[C@H](CO)O3))[C@@H](O)4)"
"CPD-7265" "an N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-β-D-glucosaminyl-[protein]" [] null null 0 "CC(=O)N[C@@H]2([C@@H](O)[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]1([C@@H](O)[C@@H](NC(=O)C)[C@H](OC([R])[C@@H](C(=O)[a protein])N[a protein])O[C@H](CO)1))2)"
"CPD-7277" "an anthocyanidin 3,5-di-O-β-D-glucoside" ["an anthocyanidin-3,5-diglucoside"] null null 1 "C(O)[C@@H]1([C@H]([C@H](O)[C@@H](O)[C@@H](O1)Oc2(c([R6])c([R7])c([R8])c4(c2cc(O[C@H]3([C@H](O)[C@H]([C@H](O)[C@@H](CO)O3)O))c([o+]4)c5(c([R1])c(c([R3])c([R4])c([R5])5)[R2]))))O)"
"CPD-7283" "taurochenodeoxycholate" ["chenodeoxycholoyltaurine", "N-(3α,7α-dihydroxy-5β-cholan-24-oyl)taurine"] "C26H44NO6S" 498.697 -1 "C[C@H](CCC(=O)NCCS([O-])(=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](CC[C@](C)23)4))))"
"CPD-7388" "p-mercuribenzoate" ["4-mercuribenzoate"] "C7H4O2Hg" 320.697 -1 "C(c1(ccc([Hg])cc1))([O-])=O"
"CPD-741" "muconolactone" ["(+)-4-hydroxy-4-carboxymethylisocrotonolactone", "2-oxo-2,5-dihydrofuran-5-acetate", "2,5-dihydro-5-oxofuran-2-acetate", "5-oxo-2,5-dihydrofuran-2-acetate", "4-carboxymethyl-4-hydroxyisocrotonolactone"] "C6H5O4" 141.103 -1 "C(=O)(CC1(\C=C/C(=O)O1))[O-]"
"CPD-7417" "cis-β-D-glucosyl-2-hydroxycinnamate" ["(2Z)-3-[2-(β-D-glucopyranosyloxy)phenyl]acrylate", "β-D-glucosyl-2-coumarinate", "cis-β-D-glucosyl-2-hydroxycinnamate", "cis-coumarinate-β-D-glucosyl", "cis-coumarinic acid-β-D-glucoside", "2-(β-D-glucosyloxy)-cis-cinnamate"] "C15H17O8" 325.294 -1 "C([C@H]2(O[C@@H](Oc1(ccccc1\C=C/C(=O)[O-]))[C@@H]([C@H]([C@@H]2O)O)O))O"
"CPD-7610" "soyasapogenol B" ["24-hydroxysophoradiol", "(3β,22β)-olean-12-ene-3,22,24-triol"] "C30H50O3" 458.723 0 "C[C@@]4(CC5(C2(\[C@]([C@@]1(CCC3([C@](CO)(C)[C@H](CC[C@](C1C\C=2)3C)O))C)(CC[C@@]([C@@H](C4)O)5C)C)))C"
"CPD-7620" "1-heptanal" ["heptaldehyde", "enanthal"] "C7H14O" 114.187 0 "CCCCCCC=O"
"CPD-763" "arsenite" ["arsenite^1-", "iAs^III"] "H2O3As" 124.936 -1 "[As](O)([O-])O"
"CPD-764" "phosphonoacetate" ["Phosphonoacetic acid"] "C2H3O5P" 138.016 -2 "C(C([O-])=O)P([O-])(=O)O"
"CPD-7656" "clorgyline" ["clorgiline"] "C13H15NOCl2" 272.174 0 "C#CCN(CCCOc1(ccc(cc1Cl)Cl))C"
"CPD-7670" "dimethyl sulfide" ["dimethyl sulphide", "dimethylsulphide", "DMS", "dimethylsulfide"] "C2H6S" 62.129 0 "CSC"
"CPD-7671" "methanethiol" ["methylsulfanium", "methylsulfide anion", "methyl-mercaptan", "methylmercaptan", "mercaptomethane", "thiomethane", "methyl sulfhydrate", "thiomethyl alcohol", "methyl-thiol", "methyl thiol"] "CH4S" 48.103 0 "CS"
"CPD-7673" "3-sulfanylpropanoate" ["3-mercaptopropanoic acid", "3-thiopropionic acid", "3-thiopropanoic acid", "β-thiopropionic acid", "3-mercaptopropionate", "3-mercaptopropanoate"] "C3H5O2S" 105.131 -1 "C(CC([O-])=O)S"
"CPD-7679" "tetramethylammonium" ["tetramethylazanium", "trimethylaminomethane", "artilacer", "yodurtan", "banikol"] "C4H12N" 74.145 1 "C[N+](C)(C)C"
"CPD-7682" "1-piperideine 6-carboxylate" ["Δ¹-piperideine-6-carboxylate", "Δ⁶-piperideine-2-carboxylate", "1,6-didehydropiperidine-2-carboxylate", "2,3,4,5-tetrahydropyridine-2-carboxylate", "(S)-2,3,4,5-tetrahydropiperidine-2-carboxylate"] "C6H8NO2" 126.135 -1 "C([C@@H]1(CCC\C=N/1))([O-])=O"
"CPD-7702" "D-penicillamine" ["(-)-penicillamine", "(S)-3,3-dimethylcysteine", "3-mercapto-D-valine", "D-(-)-penicillamine", "D-β,β-dimethylcysteine"] "C5H11NO2S" 149.207 0 "CC(S)(C)[C@@H]([NH3+])C(=O)[O-]"
"CPD-7733" "aurachin C" [] "C25H33NO2" 379.541 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/Cc2(c(c1(ccccc1n(c(C)2)O))=O)"
"CPD-782" "(3,4-dihydroxyphenyl)acetate" ["(3,4-dihydroxyphenyl)acetic acid", "homoprotocatechuate", "(dihydroxyphenyl)acetic acid"] "C8H7O4" 167.141 -1 "C([O-])(=O)Cc1(ccc(c(c1)O)O)"
"CPD-7836" "tetradecanoate" ["myristic acid", "myristate", "tetradecanoic acid", "tetradecoate", "tetradecoic acid"] "C14H27O2" 227.366 -1 "CCCCCCCCCCCCCC([O-])=O"
"CPD-7867" "dodecan-1-ol" ["n-dodecanol", "dodecyl alcohol", "1-dodecanol", "lauric alcohol", "lauryl alcohol", "laurinic alcohol", "lorol"] "C12H26O" 186.337 0 "CCCCCCCCCCCCO"
"CPD-7880" "dodecanal" ["n-dodecyl aldehyde", "lauraldehyde", "laurylaldehyde", "lauric aldehyde", "lauryl aldehyde"] "C12H24O" 184.321 0 "CCCCCCCCCCCC=O"
"CPD-7886" "tetradecanal" ["tetradecyl aldehyde", "myristaldehyde", "myristic aldehyde"] "C14H28O" 212.375 0 "CCCCCCCCCCCCCC=O"
"CPD-7970" "carbonylcyanide m-chlorophenylhydrazone" ["CCCP", "(3-chlorophenyl)hydrazonomalononitrile", "Carbonylcyanide-3-chlorophenylhydrazone"] "C9H5N4Cl" 204.618 0 "C(C(C#N)=NNc1(cc(ccc1)Cl))#N"
"CPD-7975" "2-heptyl-4-hydroxyquinoline N-oxide" ["HQNO", "HOQNO", "2-heptylquinolin-4-ol 1-oxide", "2-heptyl-4-quinolinol 1-oxide", "2-N-heptyl-4-hydroxyquinoline-N-oxide"] "C16H21NO2" 259.347 0 "CCCCCCCc1(cc(c2(ccccc([n+]1[O-])2))O)"
"CPD-7988" "Triton X-100" [] "C16H26O2" 250.38 0 "CC(C)(C)CC(C)(C)c1(ccc(OCCO)cc1)"
"CPD-7999" "3-phenyllactate" ["3-phenyllactic acid"] "C9H9O3" 165.168 -1 "C(C(Cc1(ccccc1))O)([O-])=O"
"CPD-804" "(4S)-4-hydroxy-2-oxoheptanedioate" ["4-hydroxy-2-ketoheptane-1,7-dioate", "2-oxo-4-hydroxyhepta-1,7-dioate", "4-hydroxy-2-oxo-heptanedioate", "4-hydroxy-2-ketopimelate", "2-keto-4-hydroxypimelate"] "C7H8O6" 188.137 -2 "C(CC[C@H](O)CC(C([O-])=O)=O)([O-])=O"
"CPD-809" "biuret" ["allophanamide", "carbamylurea", "imidodicarbonic diamide"] "C2H5N3O2" 103.08 0 "C(=O)(N)NC(=O)N"
"CPD-8122" "adenylyl-molybdopterin" ["adenylated molybdopterin", "H2Dtpp-mADP", "molybdopterin-AMP", "molybdopterin adenine mononucleotide"] "C20H24N10O12P2S2" 722.537 -2 "C(OP(=O)([O-])OP(OC[C@H]2(O[C@H]1(Nc3(nc([nH]c(=O)c(N[C@H]1C(\S)=C2\S)3)N))))(=O)[O-])[C@H]6(O[C@@H](n4(c5(c(nc4)c(N)ncn5)))[C@H](O)[C@H](O)6)"
"CPD-8147" "3-nitropropanoate" ["3-nitropropionate", "3-nitro-1-propionate"] "C3H4NO4" 118.069 -1 "C(CC[N+](=O)[O-])(=O)[O-]"
"CPD-8179" "2,4-dinitrophenol" ["1-hydroxy-2,4-dinitrobenzene", "2,4-DNP", "α-dinitrophenol"] "C6H3N2O5" 183.1 -1 "c1(cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-])"
"CPD-8190" "a [phospholipid] methylene fatty acid" [] null null 0 "CCC(CCCCCCCCC(=O)[a phospholipid])=C"
"CPD-8202" "a 3-O-[β-D-galactosyl-(1→4)-β-D-xylosyl]-L-seryl-[protein]" ["4-β-D-galactosyl-O-β-D-xylosyl-[protein]", "4-β-D-galactosyl-O-β-D-xylosyl-[core protein]", "β-D-galactosyl-(1->4)-β-D-xylosyl-[proteoglycan]", "β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]2(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O))[C@H](O)[C@@H](O)2)"
"CPD-821" "L-proline betaine" ["stachydrine", "N,N-dimethyl L-proline", "proline betaine", "(S)-2-carboxylato-1,1-dimethylpyrrolidinium", "N,N-dimethylproline", "(2S)-1,1-dimethylpyrrolidinium-2-carboxylate"] "C7H13NO2" 143.185 0 "C1(CC[C@H]([N+](C)(C)1)C([O-])=O)"
"CPD-822" "N²-succinyl-L-glutamate 5-semialdehyde" ["N²-succinylglutamic-semialdehyde", "N²-succinylglutamate semialdehyde", "N²-succinylglutamic semialdehyde"] "C9H11NO6" 229.189 -2 "C(CC[C@H](NC(CCC(=O)[O-])=O)C(=O)[O-])=O"
"CPD-8260" "phosphatidylglycerol (dihexadecanoyl, n-C16:0)" ["phosphatidylglycerol-32:0", "16:0-16:0-PG", "1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)", "1,2-dipalmitoyl-phosphatidylglycerol"] "C38H74O10P" 721.97 -1 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC"
"CPD-83" "trans-resveratrol" ["3,4',5-trihydroxystilbene", "3,5,4'-trihydroxystilbene", "3,4',5-trihydroxy-trans-stilbene"] "C14H12O3" 228.247 0 "C(/c1(ccc(cc1)O))=C\c2(cc(cc(c2)O)O)"
"CPD-8353" "1-palmitoyl-sn-glycero-3-phosphoethanolamine" ["1-16:0-lysoPE", "1-hexadecanoyl-sn-glycero-3-phosphoethanolamine", "1-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0)", "1-16:0-2-lysophosphatidylethanolamine"] "C21H44NO7P" 453.555 0 "CCCCCCCCCCCCCCCC(OC[C@H](COP(OCC[NH3+])([O-])=O)O)=O"
"CPD-8363" "2-16:0-lysophosphatidylglycerol" ["2-16:0-lysoPG", "2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)", "2-Acyl-sn-glycero-3-phosphoglycerol (n-C16:0)"] "C22H44O9P" 483.558 -1 "CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(OC[C@H](CO)O)([O-])=O"
"CPD-841" "an N-acyl-α-D-mannosamine 6-phosphate" [] null null -2 "C(N[C@@H]1([C@H](O[C@@H]([C@H]([C@@H]1O)O)COP([O-])([O-])=O)O))([R])=O"
"CPD-846" "hydrosulfide" ["HS^-", "hydrogen sulfide ion", "sulfanide"] "HS" 33.068 -1 "[SH-]"
"CPD-8475" "2-hydroxyhexadecanoate" ["2-hydroxyhexadecanoic acid", "2-hydroxypalmitate", "2-hydroxypalmitic acid"] "C16H31O3" 271.419 -1 "CCCCCCCCCCCCCCC(O)C([O-])=O"
"CPD-8490" "decanal" ["n-decanal", "1-decanal", "n-decyl aldehyde", "capraldehyde", "Capric aldehyde"] "C10H20O" 156.267 0 "CCCCCCCCCC=O"
"CPD-8524" "N-carbamoyl-D-phenylglycine" ["phenylureidoacetic acid", "phenylureidoacetate"] "C9H9N2O3" 193.182 -1 "c1(ccc(cc1)[C@@H](NC(=O)N)C(=O)[O-])"
"CPD-8525" "a [pyruvate-kinase]-O-phospho-L-serine" [] null null -2 "C(=O)([a protein])[C@H](COP([O-])([O-])=O)N[a protein]"
"CPD-8528" "a [protein] C-terminal (2S)-2-hydroxyglycine" ["a C-terminal peptidylamidoglycolate", "a C-terminal peptidyl 2-hydroxyglycine"] null null -1 "[C@H](O)(N[a protein])C(=O)[O-]"
"CPD-8534" "DNA without lesion" [] null null 0 null
"CPD-8536" "O-4''-α-D-mannosylqueuosine³⁴ in tRNA^Asp" ["a tRNA^Asp-O-4'-β-D-mannosylqueuosine", "D-mannosyl-4'-O-β-queuosine at position 34 of a tRNA^Asp"] null null -1 "C([NH2+]C2(\C=C/[C@H](O[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1))[C@H](O)2))c3(c5(c(=O)[nH]c(N)nc(n(c3)[C@@H]4(O[C@H](COP(=O)([O-])O[tRNA^asp])[C@@H](OP(=O)(O[tRNA^asp])[O-])[C@@H](O)4))5))"
"CPD-8539" "a 3-[(3S)-3-amino-3-carboxypropyl]-uridine in tRNA" ["a tRNA 3-(3-amino-3-carboxypropyl)-uridine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)n(CC[C@@H](C([O-])=O)[NH3+])c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"CPD-8541" "a [protein]-N⁴-(N-acetyl-β-D-glucosaminyl)-L-asparagine" ["a 4-N-(N-acetyl-β-D-glucosaminyl)-protein"] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N[a protein])C([a protein])=O)"
"CPD-8548" "a (2S,3R)-aldopyranose" ["a D-threo-aldose", "a (2S,3R)-aldose"] null null 0 "C1([R])(C(O)[C@@H](O)[C@H](O)C(O)O1)"
"CPD-8549" "a (2S,3R)-aldono-1,5-lactone" ["a D-threo-aldono-1,5-lactone"] null null 0 "C1([R])(C(O)[C@@H](O)[C@H](O)C(=O)O1)"
"CPD-8550" "a substituted β-amino acid" [] null null -1 "C(=O)([O-])C([R1])C(N[R3])[R2]"
"CPD-8555" "an oligoglycosyl-(1→4)-β-D-glucosylceramide" [] null null 0 "C(O)[C@@H]1([C@@H](O[R3])[C@H](O)[C@@H](O)[C@@H](O1)OC[C@H](NC(=O)[R2])[C@H](O)[R1])"
"CPD-8556" "an oligoglycosylglucose" [] null null 0 "C(O)[C@@H]1([C@@H](O[R])[C@H](O)[C@@H](O)C(O)O1)"
"CPD-8559" "a 6-(D-glucose-1-phospho)-D-mannosyl-[protein]" ["a [glycoprotein]-6-(D-glucose-1-phospho)-D-mannose"] null null -1 "C(=O)([C@H](C(O[C@@H]2(O[C@H](COP([O-])(=O)O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@H](O)[C@H](O)2))[R])N[a protein])[a protein]"
"CPD-8563" "a [myosin light-chain]-O-phospho-L-serine" [] null null -2 "C(=O)([a protein])[C@H](COP([O-])([O-])=O)N[a protein]"
"CPD-8572" "a [protein] α-D-galactosamine" ["D-galactosaminoglycan", "α-D-galactosamine-[protein]"] null null 1 "C([C@H](C([R])O[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H]([NH3+])1))N[a protein])(=O)[a protein]"
"CPD-8575" "a 4-hydroxyacid" ["a 4-hydroxyalkanoic acid", "a 4-hydroxycarboxlic acid"] null null -1 "C(O)([R1])CCC(=O)[O-]"
"CPD-8579" "a [histone] N⁶-methyl-L-lysine" [] null null 1 "C[NH2+]CCCC[C@@H](C(=O)[a histone])N[a histone]"
"CPD-8580" "a [calmodulin] L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a calmodulin])N[a calmodulin]"
"CPD-8581" "a [calmodulin] N⁶-methyl-L-lysine" [] null null 0 "CNCCCC[C@@H](C(=O)[a calmodulin])N[a calmodulin]"
"CPD-8583" "a [protein]-O-palmitoyl-L-serine" [] null null 0 "CCCCCCCCCCCCCCCC(OC[C@@H](C(=O)[a mucin-type O-glycan])N[a mucin-type O-glycan])=O"
"CPD-8592" "β-D-glucosyluronate-[chondroitin/dermatan]" ["D-glucosyluronate-N-acetyl-1,3-β-D-galactosaminyl-[proteoglycan]", "β-D-glucosyluronate-(1->3)-N-acetyl-β-D-galactosaminyl-(1->4)-β-D-glucuronosyl-[proteoglycan]"] null null -1 "C([O-])(=O)[C@H]1(O[C@@H](O[chondroitin])[C@H](O)[C@H]([C@@H]1O)O)"
"CPD-8594" "a Lewis x epitope" ["a 1,4-β-D-galactosyl-(α-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-[glycoprotein]", "a 1,4-β-D-galactosyl-(α-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-R", "a β-D-galactosyl-(1→4)-[α-L-fucosyl-(1→3)]-N-acetyl-D-glucosaminyl-R", "a histo-blood group Le^x antigen", "SSEA-1", "stage-specific embryonic antigen 1"] null null 0 "C[C@H]3([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]2([C@@H](NC(C)=O)[C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2))O3)"
"CPD-8624" "a [protein]-L-proline (ω = 180)" ["a peptidylproline (ω = 180)"] null null 0 "C1(N(C([a protein])=O)[C@H](C([a protein])=O)CC1)"
"CPD-8625" "a [protein]-L-proline (ω = 0)" ["a peptidylproline (ω = 0)"] null null 0 "C1(N(C([a protein])=O)[C@H](C([a protein])=O)CC1)"
"CPD-8649" "a [protein]-(S)-2-amino-6-oxohexanoate" ["a [protein]-L-allysine"] null null 0 "C(=O)CCC[C@@H](C(=O)[a protein])N[a protein]"
"CPD-8651" "betalamate" ["betalamic acid", "(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate"] "C9H7NO5" 209.158 -2 "C(/C=C1(C[C@H](NC(/C(=O)[O-])=C/1)C([O-])=O))=O"
"CPD-8670" "portulacaxanthin II" ["tyrosine-betaxanthin"] "C18H15N2O7" 371.326 -3 "C(\C=C1(C[C@H](NC(/C([O-])=O)=C/1)C([O-])=O))=N\[C@@H](Cc2(ccc(cc2)O))C([O-])=O"
"CPD-8743" "germacrene A" [] "C15H24" 204.355 0 "C=C(C)C1(CCC(\C)=C/CCC(\C)=C/C1)"
"CPD-8774" "3-methylbenzaldehyde" ["3-tolualdehyde", "m-methylbenzaldehyde", "3-tolylaldehyde", "m-tolylaldehyde", "m-tolyl aldehyde"] "C8H8O" 120.151 0 "Cc1(cccc(C=O)c1)"
"CPD-8783" "4,4'-diisothiocyanostilbene-2,2'-disulfonate" ["4,4'-diisothiocyanostilbene-2,2'-disulfonic acid", "DIDS"] "C16H8N2O6S4" 452.489 -2 "C(=Nc1(cc(c(cc1)/C=C/c2(c(cc(cc2)N=C=S)S(=O)(=O)[O-]))S(=O)(=O)[O-]))=S"
"CPD-8815" "4-methylsalicylate" ["2-hydroxy-4-methylbenzoate", "γ-cresotate", "m-cresotate", "2-hydroxy-p-toluate"] "C8H7O3" 151.141 -1 "Cc1(cc(c(cc1)C([O-])=O)O)"
"CPD-8819" "2,2'-dipyridyl" ["2,2'-bipyridine", "2,2'-bipyridyl", "α,α'-dipyridyl"] "C10H8N2" 156.187 0 "c1(cc(ncc1)c2(ccccn2))"
"CPD-8829" "cibacron blue 3GA" ["cibacron blue", "cibacron blue F 3GA"] "C29H17N7O11S3Cl" 771.127 -3 "c5(nc(Nc4(c(cc(Nc1(c2(c(c3(ccccc(c(c(c(c(c1)S([O-])(=O)=O)N)2)=O)3))=O)))cc4)S([O-])(=O)=O))nc(n5)Nc6(c(cccc6)S(=O)(=O)[O-]))Cl"
"CPD-884" "6-aminohexanoate" ["epsilon-amino-N-caproate", "6-aminocapronate", "capracid", "caplamin", "caprolisin", "capramol", "capralense", "aminokapron", "atsemin", "acepramine", "hexanoic acid, 6-amino-", "6-amino-n-hexanoic acid", "6-aminocaproic acid", "acepramin", "ε-aminocaproate", "6-amino-n-caproic acid", "aminocaproic acid", "amicar", "epsilcapramine", "6-amino-n-caproate", "6-aminohexanoic acid", "ε-aminocaproic acid", "e-amino-n-caproic acid", "ε-amino-N-caproic acid"] "C6H13NO2" 131.174 0 "C(CCCCC(=O)[O-])[NH3+]"
"CPD-8855" "L-erythro-3-phenylserine" ["L-erythro-phenylserine", "(2S,3R)-2-amino-3-hydroxy-3-phenylpropanoic acid", "L-erythro-β-phenylserine"] "C9H11NO3" 181.191 0 "C(=O)([O-])[C@H]([C@@H](c1(ccccc1))O)[NH3+]"
"CPD-8857" "DL-β-hydroxynorvaline" [] "C5H11NO3" 133.147 0 "CCC(C(C(=O)[O-])[NH3+])O"
"CPD-8876" "dodecyl sulfate" [] "C12H25O4S" 265.387 -1 "CCCCCCCCCCCCOS([O-])(=O)=O"
"CPD-8879" "acetylacetone" ["pentane-2,4-dione", "2,4-dioxopentane", "2,4-pentadione", "2,4-pentanedione", "ACAC", "Hacac"] "C5H8O2" 100.117 0 "CC(CC(C)=O)=O"
"CPD-8887" "glyoxal" ["oxalaldehyde", "1,2-ethanedione"] "C2H2O2" 58.037 0 "C(C=O)=O"
"CPD-8891" "(R)-propane-1,2-diol" ["D-1,2-propanediol"] "C3H8O2" 76.095 0 "C[C@H](CO)O"
"CPD-8900" "a [protein] N⁶,N⁶-dimethyl-L-lysine" [] null null 1 "C[NH+](C)CCCC[C@@H](C(=O)[a protein])N[a protein]"
"CPD-8901" "a [protein] N⁶-methyl-L-lysine" [] null null 1 "C[NH2+]CCCC[C@@H](C(=O)[a protein])N[a protein]"
"CPD-8902" "D-lyxonate" ["D-lyxonic acid"] "C5H9O6" 165.122 -1 "C([C@H]([C@H]([C@@H](CO)O)O)O)([O-])=O"
"CPD-8923" "cyclohexane" ["hexamethylene", "hexanaphthene", "hexahydrobenzene", "polycyclohexane"] "C6H12" 84.161 0 "C1(CCCCC1)"
"CPD-8926" "clotrimazol" ["chlortrimazole", "empecid", "mycosporin", "lotrimin", "clotrimazole", "clotrimeizol"] "C22H17N2Cl" 344.843 0 "c1(ncn(c1)C(c2(c(Cl)cccc2))(c3(ccccc3))c4(ccccc4))"
"CPD-8938" "3,6-anhydro-L-galactofuranose" ["(2S)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde"] "C6H10O5" 162.142 0 "C(=O)[C@@H](O)[C@@H]1(OC[C@H](O)[C@@H](O)1)"
"CPD-8945" "N-acetyl-β-D-galactosaminyl-(1->4)-N-acetyl-β-D-glucosaminyl-[protein]" [] null null 0 "CC(=O)N[C@@H]2([C@@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](CO)O[C@H]2O[R])"
"CPD-8979" "succinamate" ["succanimic acid", "succanimate", "succinamic acid"] "C4H6NO3" 116.096 -1 "C(CCC([O-])=O)(N)=O"
"CPD-8989" "L-methionine-(S)-S-oxide" [] "C5H11NO3S" 165.207 0 "CS(=O)CC[C@H]([NH3+])C(=O)[O-]"
"CPD-8990" "L-methionine-(R)-S-oxide" ["L-methionine-R-sulfoxide"] "C5H11NO3S" 165.207 0 "CS(=O)CC[C@H]([NH3+])C(=O)[O-]"
"CPD-8999" "5-(methylsulfanyl)-2,3-dioxopentyl 1-phosphate" ["1-phosphoryloxy-2,3-diketo-5-methylthiopentane", "1-phospho-2,3-diketo-5-methylthiopentane", "DKM-1-P", "2,3-diketo-5-methylthio 1-phosphopentane", "2,3-diketo-5-methylthiopentyl 1-phosphate", "5-(methylsulfanyl)-2,3-dioxopentyl phosphate", "5-methylthio-1-(phosphonooxy)pentane-2,3-dione", "5-(methylthio)-2,3-dioxopentyl phosphate", "5-(methylthio)-2,3-dioxopentyl 1-phosphate"] "C6H9O6PS" 240.167 -2 "CSCCC(=O)C(=O)COP([O-])(=O)[O-]"
"CPD-9000" "4-(γ-L-glutamylamino)butanoate" ["γ-glu-GABA", "γ-glutamyl-γ-aminobutyric acid", "γ-glutamyl-γ-aminobutyrate", "γ-glutamyl-γ-aminobutanoate", "4-(glutamylamino)butanoate"] "C9H15N2O5" 231.228 -1 "C(=O)(NCCCC([O-])=O)CC[C@H]([NH3+])C(=O)[O-]"
"CPD-9035" "L-methionine-D,L-sulphoximine" ["methionine sulfoximine", "MSX"] "C5H12N2O3S" 180.221 0 "CS(CC[C@@H](C([O-])=O)[NH3+])(=N)=O"
"CPD-9037" "methylcob(III)alamin" ["mecobalamin", "cobametin", "vancomin", "algobaz", "cobamet", "methyl cobalamine", "methylcobalamin"] "C63H91N13O14PCo" 1344.394 0 "Cc%12(cc4(c(n3([C@H]%11(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@@]1([C@@H](CC(N)=O)[C@@H]2([C@@]7(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C8(\C(/C)=C9([C@@](CC(=O)N)([C@H](CCC(N)=O)C%10(\C=C5(C(C)(C)[C@H](CCC(N)=O)C6(\C(/C)=C1/N2[Co-3]([n+](c3)4)(C)([N+]\5=6)([N+]\7=8)[N+]9=%10))))C)))))(C))[C@@H](O)%11)))cc(C)%12))"
"CPD-9038" "precorrin-1" [] "C41H38N4O16" 842.768 -8 "C[C@]5(C1(\N=C(Cc4([nH]c(Cc3([nH]c(Cc2([nH]c(\C=1)c(c(CCC([O-])=O)2)CC([O-])=O))c(CCC([O-])=O)c(CC(=O)[O-])3))c(c(CC([O-])=O)4)CCC([O-])=O))/[C@H]5CCC(=O)[O-]))(CC([O-])=O)"
"CPD-9051" "2-deoxy-2-amino glucitol-6-phosphate" ["2-amino-2-deoxy-D-glucitol 6-phosphate", "2-amino-2-deoxy-glucitol 6-phosphate", "2-deoxy-2-amino-D-glucitol 6-phosphate", "2-amino-2-deoxyglucitol 6-phosphate", "2-amino-2-deoxy-6-O-phosphono-D-glucitol"] "C6H15NO8P" 260.16 -1 "C(O)[C@H]([NH3+])[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O"
"CPD-9053" "1-pentanal" ["n-pentanal", "valeraldehyde", "n-valeraldehyde", "amylaldehyde", "valeral", "butyl formal", "valeric aldehyde", "valeryl aldehyde"] "C5H10O" 86.133 0 "CCCCC=O"
"CPD-9092" "a bacteriochlorophyll c" [] null null -1 "C([R2])([R1])CC6(\C7(/C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)OC/C=C(C)/CC/C=C(C)/CCC=C(C)C)[C@H](C)C(\N=1)=C(C)\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C)=6)/N=7)))))))"
"CPD-9093" "a bacteriochlorophyll d" [] null null -1 "C([R2])([R1])CC6(\C7(/C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)OC/C=C(C)/CC/C=C(C)/CCC=C(C)C)[C@H](C)C(\N=1)=C\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C)=6)/N=7)))))))"
"CPD-9094" "a bacteriochlorophyll e" [] null null -1 "C([R2])([R1])CC6(/C7(\C=c4(c(C[R3])c2(C(=O)[CH-]C3(\C1(/[C@@H](CCC(=O)OC/C=C(C)/CC/C=C(C)/CCC=C(C)C)[C@H](C)C(\N=1)=C(C)\c5(c(C)c(C(O)C)c(n([Mg]n(c\2=3)4)5)\C=C(C(/C=O)=6)/N=7)))))))"
"CPD-9115" "2-nitrophenyl β-D-galactoside" ["2-nitrophenyl β-D-galactopyranoside", "ortho-nitrophenyl β-D-galactoside", "o-nitrophenyl β-D-galactoside", "o-NPGal", "ONP-β-D-galactoside"] "C12H15NO8" 301.252 0 "c1(cc([N+](=O)[O-])c(cc1)O[C@@H]2(O[C@H](CO)[C@@H]([C@H](O)[C@@H](O)2)O))"
"CPD-9117" "phenyl-β-galactoside" ["phenyl-β-D-galactopyranoside"] "C12H16O6" 256.255 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)C(Oc1(ccccc1))O2)"
"CPD-9138" "2,4,6-trinitrotoluene" [] "C7H5N3O6" 227.133 0 "Cc1(c([N+](=O)[O-])cc([N+](=O)[O-])cc([N+]([O-])=O)1)"
"CPD-9175" "N-acetyl-L-cysteine" ["acetylcysteine", "N-acetylcysteine"] "C5H8NO3S" 162.183 -1 "CC(N[C@H](C(=O)[O-])CS)=O"
"CPD-9190" "2-O-(α-D-glucopyranosyl)-D-glycerate" ["glucosylglycerate", "2-(α-D-glucopyranosyl)-D-glycerate"] "C9H15O9" 267.212 -1 "C(O)[C@@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))C(=O)[O-]"
"CPD-9195" "ampicillin" ["aminobenzylpenicillin", "ampicillin Acid", "ampicillin Anhydrous", "D-(-)-6-(alpha-Aminophenylacetamido)penicillanic acid", "D-(-)-Ampicillin", "6-(D-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid", "anhydrous ampicillin"] "C16H19N3O4S" 349.404 0 "CC1(C)([C@H](C(=O)[O-])N2([C@H](S1)[C@@H](C(=O)2)NC(=O)[C@H]([NH3+])c3(ccccc3)))"
"CPD-9196" "penicillin V" ["phenoxymethylpenicillin"] "C16H17N2O5S" 349.381 -1 "CC2(C)([C@H](C(=O)[O-])N1(C([C@H]([C@H]1S2)NC(COc3(ccccc3))=O)=O))"
"CPD-9218" "carbenicillin" ["carboxybenzylpenicillin", "pyopen"] "C17H16N2O6S" 376.383 -2 "CC2(C)([C@H](C(=O)[O-])N1(C([C@H]([C@H]1S2)NC(=O)C(C(=O)[O-])c3(ccccc3))=O))"
"CPD-9224" "oxacillin" ["Micropenin", "Prostaphlin", "Resistopen", "Bristopen", "Stapenor", "Oxabel", "Staphcillin V"] "C19H18N3O5S" 400.428 -1 "Cc2(c(c(c1(ccccc1))no2)C(N[C@@H]3(C(N4([C@@H](C(=O)[O-])C(C)(C)S[C@H]34))=O))=O)"
"CPD-9225" "cloxacillin" ["Syntarpen", "Methocillin S", "Clossacillina [DCIT]", "Spectrum 001345"] "C19H17N3O5SCl" 434.873 -1 "Cc2(c(c(c1(ccccc1Cl))no2)C(N[C@@H]3(C(N4([C@@H](C(=O)[O-])C(C)(C)S[C@H]34))=O))=O)"
"CPD-9226" "dicloxacillin" ["dicloxacycline", "dicloxacilin", "maclicine"] "C19H16N3O5SCl2" 469.318 -1 "Cc2(c(c(c1(c(cccc1Cl)Cl))no2)C(N[C@@H]3(C(N4([C@@H](C(=O)[O-])C(C)(C)S[C@@H]34))=O))=O)"
"CPD-9227" "cephalexin" ["Keflex", "Cefalexin", "Keflet", "Carnosporin", "Cefaleksin", "Cefaseptin", "Cephacillin", "Cephalexine", "Cephalexinum"] "C16H17N3O4S" 347.388 0 "CC2(\CS[C@@H]3([C@H](NC([C@H]([NH3+])c1(ccccc1))=O)C(=O)N(C(/C([O-])=O)=2)3))"
"CPD-9228" "cephaloridine" ["Kefloridin", "Loridine", "Cephaloridinum", "Cefaloridin", "Cefalorizin", "Cepaloridin", "Cephaloridin", "Glaxoridin"] "C19H17N3O4S2" 415.481 0 "c1(cc[n+](cc1)CC2(\CS[C@@H]3([C@@H](C(N(C(/C(=O)[O-])=2)3)=O)NC(Cc4(cccs4))=O)))"
"CPD-9229" "cephalothin" ["Cephalothinum", "Cefalothin", "Cephalotin", "Cefalotin", "Cemastin", "Coaxin", "Keflin", "Averon-1"] "C16H15N2O6S2" 395.424 -1 "CC(=O)OCC1(\CS[C@@H]2([C@@H](C(N(C(/C(=O)[O-])=1)2)=O)NC(Cc3(cccs3))=O))"
"CPD-9231" "imipenem" ["N-formimidoylthienamycin"] "C12H16N3O4S" 298.336 -1 "C[C@@H](O)[C@H]1(C(=O)N2(C(\C(=O)[O-])=C(C[C@H]12)/SCCNC=N))"
"CPD-9233" "cefoxitin" ["Mefoxitin", "Mefoxin", "Spectrum 001399"] "C16H16N3O7S2" 426.438 -1 "CO[C@]1(C(N2(C(/C(=O)[O-])=C(COC(N)=O)/CS[C@H]12))=O)NC(Cc3(cccs3))=O"
"CPD-9234" "nitrocefin" ["cephalosporin 87/312", "(7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid"] "C21H15N4O8S2" 515.492 -1 "C(=O)(N[C@H]3([C@@H]2(N(C(/C([O-])=O)=C(/C=C/c1(c([N+]([O-])=O)cc([N+](=O)[O-])cc1))/CS2)C(=O)3)))Cc4(sccc4)"
"CPD-9235" "aztreonam" ["(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid", "Azactam", "AZT", "aztreonam", "aztreonamum", "Primbactam"] "C13H16N5O8S2" 434.418 -1 "C[C@@H]2(N(S(=O)(=O)[O-])C(=O)[C@@H](NC(C(/c1(nc([NH3+])sc1))=N/OC(C)(C)C([O-])=O)=O)2)"
"CPD-9245" "palmitoleate" ["(9Z)-hexadec-9-enoate", "palmitoleic acid (16:1Δ9)", "palmitoleic acid", "(9Z)-hexadecenoic acid", "cis-9-hexadecenoic acid", "cis-9-hexadecenoate"] "C16H29O2" 253.404 -1 "CCCCCC\C=C/CCCCCCCC(=O)[O-]"
"CPD-9247" "cis-vaccenate" ["cis-vaccenic acid", "(Z)-octadec-11-enoate", "(Z)-11-octadecenoic acid", "cis-11-octadecenoic acid", "cis-octadec-11-enoic acid"] "C18H33O2" 281.457 -1 "CCCCCC\C=C/CCCCCCCCCC(=O)[O-]"
"CPD-9275" "allicin" ["diallyl thiosulfinate", "DADSO", "diallyldisulfid-S-oxid", "S-Allyl acrylo-1-sulphinothioate", "allylthiosulphinic acid allyl ester"] "C6H10OS2" 162.264 0 "C=CCSS(CC=C)=O"
"CPD-9286" "heptane" ["n-heptane"] "C7H16" 100.203 0 "CCCCCCC"
"CPD-9288" "hexane" ["n-hexane"] "C6H14" 86.177 0 "CCCCCC"
"CPD-9300" "S-ethyl-L-cysteine" ["S-ethylcysteine", "3-(ethylthio)alanine"] "C5H11NO2S" 149.207 0 "CCSC[C@H]([NH3+])C(=O)[O-]"
"CPD-9374" "L-alaninol" ["L-2-aminopropan-1-ol", "S-(+)-2-amino-1-propanol"] "C3H10NO" 76.118 1 "C[C@H]([NH3+])CO"
"CPD-9383" "glycine methyl ester" ["Methyl glycinate"] "C3H7NO2" 89.094 0 "C(N)C(=O)OC"
"CPD-9384" "γ-glutamyl-ethylamide" ["γ-glutamylethylamide", "theanine", "N⁵-ethylglutamine", "N⁵-ethyl-L-glutamine"] "C7H14N2O3" 174.199 0 "CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]"
"CPD-9385" "γ-glutamyl-p-nitroanilide" ["γ-glutamyl-p-nitroaniline"] "C11H13N3O5" 267.241 0 "c1(c(NC(CC[C@H]([NH3+])C([O-])=O)=O)ccc(c1)[N+]([O-])=O)"
"CPD-9394" "abequose" ["3,6-dideoxy-D-galactose", "3,6-dideoxy-D-xylo-hexose"] "C6H12O4" 148.158 0 "C[C@@H](O)[C@H](O)C[C@@H](O)C=O"
"CPD-9395" "tyvelose" ["3,6-dideoxy-D-mannose"] "C6H12O4" 148.158 0 "C[C@@H](O)[C@@H](O)C[C@H](O)C=O"
"CPD-9396" "ascarylose" ["3,6-dideoxy-L-mannose", "3,6-dideoxy-L-arabino-hexose"] "C6H12O4" 148.158 0 "C[C@H](O)[C@H](O)C[C@@H](O)C=O"
"CPD-9399" "D-paratose" ["3,6-dideoxy-D-ribo-hexose"] "C6H12O4" 148.158 0 "C[C@@H](O)[C@@H](O)C[C@@H](O)C=O"
"CPD-9451" "2-isopropylmaleate" ["β-isopropylmaleate", "2-isopropylmaleic acid"] "C7H8O4" 156.138 -2 "CC(C(\C(=O)[O-])=C\C(=O)[O-])C"
"CPD-9452" "di-trans,hepta-cis-decaprenyl diphosphate" ["di-trans-poly-cis-decaprenyl diphosphate", "decaprenyl-PP", "decaprenyl pyrophosphate", "decaprenyl diphosphate"] "C50H81O7P2" 856.133 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP([O-])(=O)OP([O-])(=O)[O-]"
"CPD-9453" "di-trans,hexa-cis-nonaprenyl diphosphate" ["nonaprenyl-PP", "nonaprenyl pyrophosphate", "nonaprenyl diphosphate"] "C45H73O7P2" 788.015 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP([O-])(=O)OP([O-])(=O)[O-]"
"CPD-9454" "di-trans,penta-cis-octaprenyl diphosphate" ["octaprenyl-PP", "octaprenyl pyrophosphate", "octaprenyl diphosphate"] "C40H65O7P2" 719.897 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)(OP(=O)([O-])[O-])[O-]"
"CPD-9455" "di-trans,tetra-cis-heptaprenyl diphosphate" ["heptaprenyl-PP", "heptaprenyl pyrophosphate", "heptaprenyl diphosphate"] "C35H57O7P2" 651.779 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"CPD-9456" "di-trans,tri-cis-hexaprenyl diphosphate" ["hexaprenyl-PP", "hexaprenyl pyrophosphate", "hexaprenyl diphosphate"] "C30H49O7P2" 583.66 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP([O-])([O-])=O)([O-])=O"
"CPD-9457" "di-trans,di-cis-pentaprenyl diphosphate" ["2,6-cis, 10,14-trans-pentaprenyl diphosphate"] "C25H41O7P2" 515.542 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"CPD-9481" "hederagenin" ["Caulosapogenin", "Astrantiagenin E", "Hederagenic acid", "(3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid"] "C30H47O4" 471.699 -1 "CC2(CC[C@@]1(CC[C@@]3(C(/[C@@H]1C2)=C/C[C@H]4([C@]3(CC[C@@H]5([C@@]4(CC[C@@H]([C@](CO)(C)5)O)C))C))C)C([O-])=O)C"
"CPD-9482" "soyasapogenol E" [] "C30H48O3" 456.707 0 "CC5(C)(C[C@H]4(C1(\[C@](C)([C@@]2(C)([C@H](C\C=1)[C@]3(C)([C@@H](CC2)[C@](CO)(C)[C@@H](O)CC3)))CC[C@](C)4C(=O)C5)))"
"CPD-9483" "medicagenate" ["medicagenic acid", "2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid"] "C30H44O6" 500.674 -2 "CC1(CC[C@@]2(CC[C@]4(C)(C(/[C@H](C1)2)=C/C[C@@H]3([C@@]5(C)(C[C@@H]([C@H](O)[C@@](C)(C(=O)[O-])[C@H](CC[C@](C)34)5)O))))(C(=O)[O-]))(C)"
"CPD-9517" "(2S)-2-amino-4-deoxy-chorismate" ["2-amino-2-deoxyisochorismate", "2-amino-4-deoxychorismate", "(2S)-2-amino-4-deoxy-chorismic acid", "(2S)-2-amino-2-deoxy-isochorismate", "(2S)-2-amino-2-deoxy-isochorismic acid"] "C10H10NO5" 224.193 -1 "C=C(O[C@H]1(\C=C/C=C([C@@H]1[NH3+])/C(=O)[O-]))C(=O)[O-]"
"CPD-9569" "L-sorbopyranose" [] "C6H12O6" 180.157 0 "C(O)C1(O)([C@@H](O)[C@H](O)[C@@H](O)CO1)"
"CPD-9608" "lawsone" ["2-hydroxy-1,4-naphthoquinone"] "C10H5O3" 173.148 -1 "c1(ccc2(c(c([O-])cc(c(c1)2)=O)=O))"
"CPD-9646" "di-trans,octa-cis-undecaprenyl phosphate" ["ditrans,polycis-undecaprenyl phosphate", "ditrans,octacis-undecaprenyl phosphate", "C₅₅-P", "Und-P"] "C55H89O4P" 845.279 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])[O-]"
"CPD-9728" "menaquinone-8" ["vitamin K₂", "MK-8", "menaquinone"] "C51H72O2" 717.129 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(C)c(=O)c2(ccccc(c(=O)1)2))"
"CPD-9793" "alpha-aminopimelate" ["DL-α-aminopimelic acid", "DL-α-aminopimelate", "alpha-aminiopimelic acid", "2-aminopimelate", "2-aminoheptanedioic acid"] "C7H12NO4" 174.176 -1 "C([O-])(=O)CCCCC([NH3+])C([O-])=O"
"CPD-9923" "(1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate" ["(1R,6R)-6-hydroxy-2-succinyl-cyclohexa-2,4-diene-1-carboxylate"] "C11H10O6" 238.196 -2 "C1(\C=C([C@H]([C@H](O)\C=1)C(=O)[O-])\C(=O)CCC(=O)[O-])"
"CPD-9924" "(1R,2S,5S,6S)-2-succinyl-5-enolpyruvyl-6-hydroxycyclohex-3-ene-1-carboxylate" ["2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid", "5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid", "5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate", "2-succinyl-5-enolpyruvoyl-6-hydroxy-3-cyclohexene-1-carboxylate"] "C14H13O9" 325.251 -3 "C=C(C(=O)[O-])O[C@H]1(\C=C/[C@H](C(=O)CCC(=O)[O-])[C@H]([C@H](O)1)C(=O)[O-])"
"CPD-9925" "1,4-dihydroxy-2-naphthoyl-CoA" ["1,4-dihydroxy-2-naphthoate-CoA", "DHNA-CoA"] "C32H38N7O19P3S" 949.669 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(c2(cc(O)c1(ccccc1c(O)2)))=O)COP(=O)(OP(=O)(OC[C@@H]3([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O3)n5(c4(c(c(N)ncn4)nc5))))[O-])[O-]"
"CPD-9939" "harmaline" [] "C13H14N2O" 214.266 0 "CC1(\c3(c(CC\N=1)c2(c(cc(OC)cc2)[nH]3)))"
"CPD-9956" "ubiquinol-8" ["ubiquinol(8)"] "C49H76O4" 729.137 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(O)c(OC)c(OC)c(O)c(C)1)"
"CPD-9965" "arachidoyl-CoA" ["eicosanoyl-CoA", "icosanoyl-CoA"] "C41H70N7O17P3S" 1058.022 -4 "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD-9973" "an [eIF5A-precursor]-deoxyhypusine" ["a protein deoxyhypusine", "a protein N6-(4-aminobutyl)-L-lysine", "an eIF5A deoxyhypusine"] null null 1 "C([NH3+])CCCNCCCC[C@H](N[an eIF5A protein])C([an eIF5A protein])=O"
"CPD-9993" "(glycyl)adenylate" ["glycyl-AMP", "glycyl-adenylate"] "C12H16N6O8P" 403.268 -1 "C(OP(OC(=O)CN)(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD-9994" "(L-threonyl)adenylate" ["L-threonyl-AMP", "L-threonyl-adenylate"] "C14H21N6O9P" 448.328 0 "C[C@@H](O)[C@H]([NH3+])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"CPD0-1024" "3,4-epoxy-3-methyl-1-butyl diphosphate" ["EIPP"] "C6H11O8P2" 273.096 -3 "CC1(CCCOP(OP([O-])(=O)[O-])(=O)[O-])(OC1)"
"CPD0-1025" "bromohydrin of isopentenyl pyrophosphate" [] "C5H10O8P2Br" 339.981 -3 "CC(CBr)(CCOP(=O)([O-])OP(=O)([O-])[O-])O"
"CPD0-1027" "a debranched α-limit dextrin" ["a debranched glycogen phosphorylase-limit dextrin", "a debranched glycogen phosphorylase-limited dextrin"] null null 0 "C([C@@H]1([C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@@H](O)2)O)O[C@@H]3([C@H](O[C@@H]([C@@H]([C@@H](O)3)O)O[C@@H]4([C@H](O[C@@H]([C@@H]([C@@H](O)4)O)O[C@@H]5([C@H](O[C@@H]([C@@H]([C@@H](O)5)O)O[C@@H]6([C@H](O[C@@H]([C@@H]([C@@H](O)6)O)O[C@@H]%10([C@H](O[C@H](O[C@@H]9([C@H](O[C@H](O[C@@H]8([C@H](O[C@H](O[C@@H]7([C@H](OC(O[R2])[C@@H]([C@H]7O)O)CO))[C@@H]([C@H]8O)O)CO))[C@@H]([C@H]9O)O)CO))[C@@H]([C@@H](O)%10)O)CO))CO))CO))CO))CO))CO))O)O)O[R1]))O"
"CPD0-1028" "2-cis,6-trans,10-trans-geranylgeranyl diphosphate" ["di-trans,mono-cis-geranylgeranyl diphosphate", "ω,E,E,Z-geranylgeranyl diphosphate"] "C20H33O7P2" 447.424 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/COP([O-])(=O)OP(=O)([O-])[O-]"
"CPD0-1029" "α-D-glucose 1-methylene-phosphonate" ["Glc-1-MeP"] "C7H14O9P" 273.156 -1 "C(O)[C@H]1(O[C@H](OCP(=O)(O)[O-])[C@H](O)[C@@H](O)[C@H](O)1)"
"CPD0-1031" "chlorothalonil" ["2,4,5,6-tetrachloroisophthalonitrile"] "C8N2Cl4" 265.913 0 "C(c1(c(c(c(c(c1Cl)C#N)Cl)Cl)Cl))#N"
"CPD0-1032" "(R)-β-lysine" ["3,6-diaminohexanoate", "D-β-lysine"] "C6H15N2O2" 147.197 1 "C([NH3+])CC[C@@H]([NH3+])CC(=O)[O-]"
"CPD0-1033" "psicofuranine" ["9-D-psicofuranosyl-6-aminopurine", "angustmycin C"] "C11H15N5O5" 297.27 0 "C(O)[C@@H]1([C@@H](O)[C@@H](O)[C@@](CO)(O1)n3(cnc2(c(N)ncnc23)))"
"CPD0-1035" "N²-hydroxyguanosine 5'-monophosphate" ["N²-hydroxyguanosine 5'-monophosphate", "N²-OH-GMP"] "C10H12N5O9P" 377.207 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(NO)n2)))[C@H](O)[C@H](O)3)"
"CPD0-1036" "acivicin" [] "C5H7N2O3Cl" 178.575 0 "C1(CC(O/N=1)C(C([O-])=O)[NH3+])Cl"
"CPD0-1037" "2-thiouridine 5'-triphosphate" [] "C9H11N2O14P3S" 496.172 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](N1(\C=C/C(=O)NC1=S))O2)O)O)"
"CPD0-1038" "thiourea dioxide" [] "CH4N2O2S" 108.115 0 "C(N)(=[NH2+])S(=O)[O-]"
"CPD0-1040" "7-methylinosine" [] "C11H15N4O5" 283.263 1 "C[n+]1(c3(c(=O)[nH]cnc(n(c1)[C@@H]2(O[C@H](CO)[C@@H](O)[C@@H](O)2))3))"
"CPD0-1042" "1-methylinosine" [] "C11H14N4O5" 282.255 0 "Cn2(c(=O)c1(ncn(c1nc2)[C@@H]3(O[C@H](CO)[C@@H](O)[C@@H](O)3)))"
"CPD0-1043" "1-methylguanosine" ["N1-methylguanosine"] "C11H15N5O5" 297.27 0 "Cn1(c(c2(ncn(c(nc(N)1)2)[C@@H]3(O[C@H](CO)[C@@H](O)[C@@H](O)3)))=O)"
"CPD0-1045" "formycin B" [] "C10H10N4O5" 266.213 0 "c3(nc(c2(\c(C(/[C@H]1(O[C@@H](CO)[C@H](O)[C@H](O)1))=N\N=2)n3))=O)"
"CPD0-1048" "octyl α-D-glucopyranoside" ["Glcp-α-octyl"] "C14H28O6" 292.372 0 "CCCCCCCCO[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)"
"CPD0-1049" "octyl β-1,6-D-galactofuranosyl-α-D-glucopyranoside" ["Galf-β-1,6-Glcp-α-octyl"] "C20H38O11" 454.514 0 "CCCCCCCCO[C@@H]2([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]1(O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)1))O2)"
"CPD0-1050" "octyl α-D-mannopyranoside" ["Manp-α-octyl"] "C14H28O6" 292.372 0 "CCCCCCCCO[C@H]1(O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)"
"CPD0-1051" "octyl α-D-galactopyranoside" ["Galp-α-octyl"] "C14H28O6" 292.372 0 "CCCCCCCCO[C@@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)"
"CPD0-1052" "octyl 2-acetamido-2-deoxy-α-D-glucopyranoside" ["GlcNAcp-α-octyl"] "C16H31NO6" 333.424 0 "CCCCCCCCO[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1NC(C)=O)O)O)CO)"
"CPD0-1053" "UDP-[3-F]galactofuranose" [] "C15H21N2O16FP2" 566.281 -2 "C(O)[C@@H](O)[C@@H]3([C@H](F)[C@@H](O)[C@@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])O3)"
"CPD0-1054" "adenylyl-imidodiphosphate" ["β,γ-imidoadenosine 5'-triphosphate", "AMP-PNP", "5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine"] "C10H13N6O12P3" 502.167 -4 "C(OP(OP(NP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1055" "ppGp" [] "C10H11N5O14P3" 518.143 -5 "C(OP([O-])(=O)OP([O-])(=O)[O-])[C@H]1(O[C@H]([C@H](O)[C@H](OP([O-])([O-])=O)1)n3(cnc2(c(=O)[nH]c(N)nc23)))"
"CPD0-1057" "diaminobiotin" [] "C9H19N2O2S" 219.321 1 "C1(S[C@@H](CCCCC(=O)[O-])[C@@H]([NH3+])[C@H]1[NH3+])"
"CPD0-1059" "N-methyl-L-valine" [] "C6H13NO2" 131.174 0 "CC([C@@H](C(=O)[O-])[NH2+]C)C"
"CPD0-1061" "2,4,6-trimethylphenylglyoxal" [] "C11H12O2" 176.215 0 "Cc1(cc(c(C(C=O)=O)c(c1)C)C)"
"CPD0-1063" "2-O-(6-phospho-α-D-mannosyl)-D-glycerate" ["2(α-D-mannosyl-6-phosphate)-D-glycerate"] "C9H14O12P" 345.176 -3 "C(O)[C@H](C([O-])=O)O[C@H]1(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)1)"
"CPD0-1065" "aminopropylcadaverine" ["N-3-aminopropyl-1,5-diaminopentane"] "C8H24N3" 162.298 3 "C(CC[NH2+]CCCCC[NH3+])[NH3+]"
"CPD0-1068" "methylphosphonate" ["MePn", "methylphosphonic acid"] "CH4O3P" 95.015 -1 "CP([O-])(=O)O"
"CPD0-1074" "(aminomethyl)phosphonate" ["AMPA"] "CH5NO3P" 110.029 -1 "C(P(=O)([O-])[O-])[NH3+]"
"CPD0-1075" "ethylphosphonate" ["EPn", "ethylphosphonic acid"] "C2H6O3P" 109.041 -1 "CCP([O-])(=O)O"
"CPD0-1076" "propylphosphonate" ["PPn", "propylphosphonic acid", "propanephosphonic acid", "1-propylphosphonic acid"] "C3H8O3P" 123.068 -1 "CCCP([O-])(=O)O"
"CPD0-1078" "phenylphosphonate" ["phenylphosphonic acid", "PhPn", "benzenephosphonic acid"] "C6H5O3P" 156.077 -2 "c1(ccc(P([O-])(=O)[O-])cc1)"
"CPD0-1080" "GlcNAc-1,6-anhMurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala" [] "C37H57N7O20" 919.892 -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-1081" "N-acetyl-β-D-glucosamine-1,6-anhydro-N-acetyl-β-D-muramate" ["glcNAc-1,6-anhMurNAc", "N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramic acid"] "C19H29N2O12" 477.444 -1 "C[C@H](C([O-])=O)O[C@@H]2([C@@H](NC(=O)C)[C@@H]1(OC[C@@H](O1)[C@H]2O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)3)))"
"CPD0-1082" "L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine" ["L-alanine-γ-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine", "L-Ala-D-Glu-meso-A2pm-D-Ala", "L-Ala-γ-D-Glu-meso-DAP-D-Ala", "L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioyl-D-alanine"] "C18H30N5O9" 460.463 -1 "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](C(N[C@H](C)C([O-])=O)=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]"
"CPD0-1083" "L-galactonate" [] "C6H11O7" 195.149 -1 "C([C@@H]([C@H]([C@H]([C@@H](C([O-])=O)O)O)O)O)O"
"CPD0-1085" "L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine" ["pentapeptide", "L-Ala-γ-D-Glu-meso-A2pm-D-Ala-D-Ala", "L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioyl-D-alanyl-D-alanine"] "C21H35N6O10" 531.542 -1 "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](C(N[C@H](C)C(N[C@H](C)C([O-])=O)=O)=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]"
"CPD0-1086" "glutaminyl-β-ketophosphonate-adenosine" [] "C16H24N7O8P" 473.381 0 "C(OP(=O)([O-])CC([C@H](CCC(N)=O)[NH3+])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1088" "CHAPS" ["3-[(3-cholamidopropyl)-dimethylammonio]-1-propane-sulfonate", "3-[(3-cholamidopropyl)dimethylammonium]-1-propansulfonate"] "C32H58N2O7S" 614.879 0 "C[C@H](CCC(NCCC[N+](C)(C)CCCS(=O)(=O)[O-])=O)[C@H]4(CC[C@@H]2([C@](C)([C@H](C[C@@H]1([C@@]3(C)(CC[C@H](C[C@@H](C[C@H]([C@H]12)O)3)O)))O)4))"
"CPD0-1090" "L-idarate" ["L-idaric acid"] "C6H8O8" 208.124 -2 "C([C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O)O)([O-])=O"
"CPD0-1092" "D-idarate" ["D-idaric acid"] "C6H8O8" 208.124 -2 "C(=O)([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"CPD0-1093" "8-hydroxy-dATP" [] "C10H12N5O14P3" 519.151 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc(O)1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1095" "adenosine thiamine triphosphate" ["AThTP"] "C22H28N9O13P3S" 751.497 -2 "Cc5([n+](Cc1(c(nc(C)nc1)N))csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))5)"
"CPD0-1096" "glucosamine 1,6-diphosphate" [] "C6H12NO11P2" 336.108 -3 "C(OP([O-])(=O)[O-])[C@H]1(O[C@@H](OP([O-])(=O)[O-])[C@H]([NH3+])[C@@H](O)[C@H](O)1)"
"CPD0-1098" "a Rieske [2Fe-2S] iron-sulfur cluster" ["a Rieske Fe₂S₂ iron-sulfur cluster", "a Rieske type [2Fe-2S] iron-sulfur cluster", "a Rieske type [2Fe-2S]"] null null 0 "[Fe]1(S[R])(S[R])(S[Fe](N([R])[R])(N([R])[R])S1)"
"CPD0-1099" "a colanic acid" ["an M antigen"] null null 0 null
"CPD0-1101" "E. coli M_LPS" ["M_LPS", "E. coli M-antigen - core oligosaccharide-lipid A"] "C205H344N2O122P4" 4912.808 -12 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%18([C@H]([C@@H](O[C@H](CO[C@@]%17(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]%15(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]%14(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]%13(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]%12(O[C@H](CO[C@H]%11(O[C@H]([C@@H](O)CO[C@@H]%10(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9(O[C@@H](C)[C@@H](O[C@@H]4(O[C@H]([C@H]([C@H]([C@@H]4O)O[C@H]8(O[C@H](CO)[C@H](O)[C@H](O[C@@H]7(O[C@H](C(=O)[O-])[C@@H](O[C@H]6(O[C@H]5([C@H](O[C@](C)(C([O-])=O)OC5)[C@H](O)[C@@H](O)6)))[C@H](O)[C@@H](O)7))[C@@H](OC(=O)C)8))O)C))[C@@H](OC(=O)C)[C@H](O)9))[C@@H](O)%10))[C@@H](O)[C@H](O)[C@H](O)%11))[C@@H](O)[C@H](O)[C@@H](O)%12)))[C@@H](O)%13))[C@H](O)%14))[C@H](O)%15))[C@H](O[C@]%16(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%16)C(=O)[O-])C%17))[C@H]%18OP([O-])([O-])=O)OC[C@@H]%19([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%19))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-1102" "phosphoglycolohydroxamate" ["PGH"] "C2H4NO6P" 169.03 -2 "C(C(NO)=O)OP([O-])(=O)[O-]"
"CPD0-1103" "3,4-dehydroproline" ["3,4-dehydro-DL-proline", "3,4-Didehydro-proline", "3-Pyrroline-2-carboxylic acid", "2,5-dihydro-1H-pyrrole-2-carboxylic acid"] "C5H7NO2" 113.116 0 "C1([NH2+][C@H](C(=O)[O-])\C=C/1)"
"CPD0-1104" "azetidine-2-carboxylate" ["azetidyl-2-carboxylic acid", "azetidinecarboxylic acid", "azetidine-2-carboxylic acid"] "C4H7NO2" 101.105 0 "C(=O)([O-])C1(CC[NH2+]1)"
"CPD0-1105" "1-carboxymethylpyridinium" ["2-pyridin-1-ium-1-ylacetic acid"] "C7H7NO2" 137.138 0 "c1(cccc[n+]1CC([O-])=O)"
"CPD0-1107" "β-L-fucopyranose" ["β-L-fucose"] "C6H12O5" 164.158 0 "C[C@@H]1(O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)"
"CPD0-1108" "β-D-ribofuranose" [] "C5H10O5" 150.131 0 "C([C@@H]1([C@@H](O)[C@@H](O)[C@H](O)O1))O"
"CPD0-1110" "β-D-ribopyranose" [] "C5H10O5" 150.131 0 "C1(O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)"
"CPD0-1112" "β-L-rhamnopyranose" ["β-L-rhamnose"] "C6H12O5" 164.158 0 "C[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)O)"
"CPD0-1113" "fosfomycin" ["(1R,2S)-epoxypropylphosphonate", "L-cis-1,2-epoxypropylphosphonic acid", "phosphonomycin", "L-cis-1,2-epoxypropylphosphonic acid", "phosphonemycin", "(1R,2S)-epoxypropylphosphonic acid", "cis-(1R,2S)-epoxypropylphosphonic acid"] "C3H6O4P" 137.052 -1 "C[C@@H]1(O[C@H](P(O)([O-])=O)1)"
"CPD0-1114" "L-rhamnitol" [] "C6H14O5" 166.174 0 "C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O"
"CPD0-1115" "L-xylulose 1-phosphate" [] "C5H9O8P" 228.095 -2 "C(O)[C@H](O)[C@@H](O)C(=O)COP([O-])(=O)[O-]"
"CPD0-1116" "keto D-sorbose 1-phosphate" [] "C6H11O9P" 258.121 -2 "C(OP([O-])(=O)[O-])C(=O)[C@H](O)[C@@H](O)[C@H](O)CO"
"CPD0-1117" "nicotinamide hypoxanthine dinucleotide" ["d-NADH"] "C21H26N6O15P2" 664.415 -2 "C1(/N(\C=C/CC(/C(N)=O)=1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(=O)[nH]cn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"CPD0-1118" "ubiquinone-1" [] "C14H18O4" 250.294 0 "CC(C)=CCc1(c(c(OC)c(OC)c(=O)c(C)1)=O)"
"CPD0-1119" "As₃H₃O₆" ["2,4,6-trihydroxy-1,3,5,2,4,6-trioxatriarsinane"] "H3O6As3" 323.785 0 "[As]1(O[As](O)O[As](O1)O)(O)"
"CPD0-1122" "N-acetyl-α-neuraminate" ["α-Neu5Ac", "α-N-acetylneuraminate"] "C11H18NO9" 308.264 -1 "CC(=O)N[C@@H]1([C@H](C[C@](O)(C([O-])=O)O[C@H]1[C@H](O)[C@H](O)CO)O)"
"CPD0-1123" "N-acetyl-β-neuraminate" ["β-Neu5Ac", "β-N-acetylneuraminate"] "C11H18NO9" 308.264 -1 "CC(=O)N[C@@H]1([C@H](C[C@](C([O-])=O)(O)O[C@H]1[C@H](O)[C@H](O)CO)O)"
"CPD0-1129" "microcin C" ["microcin C7"] "C42H70N18O18PS" 1178.158 1 "C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC=O)CCSC)CCCNC(N)=[NH2+])[C@@H](C)O)CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)NP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)OCCC[NH3+]"
"CPD0-1133" "maltoheptaose" [] "C42H72O36" 1153.009 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@H](O1)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]7([C@H](O)[C@@H](O)[C@@H](O[C@H]6([C@H](O)[C@@H](O)[C@@H](O[C@H]4([C@H](O)[C@@H](O)[C@H](O[C@H](CO)4)O[C@H]5([C@H](O)[C@@H](O)C(O)O[C@H](CO)5)))O[C@H](CO)6))O[C@H](CO)7))))"
"CPD0-1137" "P¹,P⁵-bis(5'-adenosyl) pentaphosphate" ["5',5'''-diadenosine pentaphosphate", "bis(5'-adenosyl) pentaphosphate", "P(1),P(5)-di(adenosine-5'-)pentaphosphate", "Ap₅A", "P¹,P⁵-di(adenosine-5')-pentaphosphate"] "C20H24N10O22P5" 911.332 -5 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))[C@H]6(O[C@@H](n4(c5(c(nc4)c(N)ncn5)))[C@H](O)[C@H](O)6)"
"CPD0-1138" "tubercidine 5'-monophosphate" ["7-deazaadenosine 5'-monophosphate", "TuMP"] "C11H13N4O7P" 344.22 -2 "C([C@@H]3([C@H]([C@H]([C@H](n1(ccc2(c(N)ncnc12)))O3)O)O))OP(=O)([O-])[O-]"
"CPD0-1139" "vidarabine phosphate" ["adenine-9-β-D-arabinofuranoside 5'-monophosphate", "araAMP"] "C10H12N5O7P" 345.208 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@@H](O)[C@H](O)3)"
"CPD0-1141" "3,3-dimethyl-2-oxobutyric acid 5-(6-aminopurin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylmethyl ester" [] "C16H21N5O6" 379.372 0 "CC(C)(C)C(=O)C(=O)OCC1(C(O)C(O)C(O1)n3(c2(c(c(N)ncn2)nc3)))"
"CPD0-1143" "azaguanine" ["8-azaguanine"] "C4H4N6O" 152.115 0 "C2(=O)(c1(nn[nH]c1NC(N2)=N))"
"CPD0-1144" "4-oxo-N-acetylneuraminate" ["5-acetamido-3,5-dideoxy-β-D-manno-non-2,4-diulosonic acid"] "C11H16NO9" 306.249 -1 "CC(=O)N[C@@H]1(C(CC(O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO)=O)"
"CPD0-1147" "methyl red" ["2-(4-dimethylaminophenyl)diazenylbenzoate"] "C15H14N3O2" 268.294 -1 "CN(C)c1(ccc(cc1)/N=N/c2(ccccc(C(=O)[O-])2))"
"CPD0-1148" "N,N-dimethyl-1,4-phenylenediamine" ["N,N-dimethyl-p-phenylenediamine", "DMPD", "dimethyl-4-phenylenediamine"] "C8H12N2" 136.196 0 "CN(C)c1(ccc(N)cc1)"
"CPD0-1149" "ethyl red" [] "C17H18N3O2" 296.348 -1 "CCN(CC)c1(ccc(cc1)/N=N/c2(ccccc(C(=O)[O-])2))"
"CPD0-1151" "lipid A-core 1-diphosphate" [] "C162H282N2O92P5" 3884.837 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]5(O[C@H](CO[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O)[C@H](O)[C@@H](O)5)))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)(OP([O-])(=O)[O-])[O-])O%12))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-1152" "N-pentylpantothenamide" ["N5-pentyl pantothenamide"] "C14H28N2O4" 288.386 0 "CCCCCNC(=O)CCNC([C@H](O)C(C)(C)CO)=O"
"CPD0-1153" "N-heptylpantothenamide" ["N7-Pan"] "C16H32N2O4" 316.44 0 "CCCCCCCNC(=O)CCNC([C@H](O)C(C)(C)CO)=O"
"CPD0-1156" "2-methyl-1,4-benzoquinone" [] "C7H6O2" 122.123 0 "Cc1(c(=O)ccc(=O)c1)"
"CPD0-1157" "methyl-1,4-benzoquinol" [] "C7H10O2" 126.155 0 "CC1(\C(O)\C=C/C(O)\C=1)"
"CPD0-1158" "(3E,5Z)-tetradeca-3,5-dienoyl-CoA" ["3-trans,5-cis-tetradecadienoyl-CoA"] "C35H54N7O17P3S" 969.83 -4 "CCCCCCCC\C=C/C=C/CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD0-1159" "(3E,5Z)-tetradeca-3,5-dienoate" ["(3E,5Z)-tetradecadienoate", "3-trans,5-cis-tetradeca-3,5-dienoate"] "C14H23O2" 223.334 -1 "CCCCCCCC\C=C/C=C/CC(=O)[O-]"
"CPD0-1160" "3,5-cis-dodecadienoyl-CoA" [] "C33H50N7O17P3S" 941.776 -4 "CCCCCC\C=C/C=C\CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD0-1161" "3-hydroxytetradecanoyl-CoA" [] "C35H58N7O18P3S" 989.861 -4 "CCCCCCCCCCCC(O)CC(SCCNC(=O)CCNC(=O)C(O)C(COP(OP(OCC3(C(OP(=O)([O-])[O-])C(O)C(n2(c1(ncnc(N)c1nc2)))O3))(=O)[O-])(=O)[O-])(C)C)=O"
"CPD0-1162" "(2E,5Z)-tetradec-2,5-enoyl-CoA" ["2-trans,5-cis-tetradecenoyl-CoA", "14:2-Δ2,Δ5-CoA", "2-trans,5-cis-tetradecadienoyl-CoA"] "C35H54N7O17P3S" 969.83 -4 "CCCCCCCC\C=C/C/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD0-1163" "(S)-3-hydroxy-(5Z)-tetradecenoyl-CoA" ["(S)-3-hydroxy-5-cis-tetradecenoyl-CoA", "(S)-3-hydroxy-14:1-Δ5-CoA", "(3S)-hydroxy-5-cis-tetradecenoyl-CoA"] "C35H56N7O18P3S" 987.845 -4 "CCCCCCCC\C=C/C[C@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD0-1171" "a peptidoglycan tripeptide crosslinked to murein lipoprotein" [] null null -2 "C(NC(=O)[C@H](CCC[C@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C)C(=O)[O-])CCC[C@@H](NC(=O)[C@@H]([R])N[a murein lipoprotein])C([O-])=O"
"CPD0-1174" "a GlcNAc-MurNAc-pentapeptide" [] null null -3 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C)C(=O)[O-]"
"CPD0-1176" "a GlcNAc-1,6-anhydro-MurNAc-tetrapeptide" [] null null -1 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-1185" "a peptidoglycan internal segment with L,D cross links (meso-diaminopimelate containing)" ["peptidoglycan DAP-DAP crosslink"] null null -4 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R4])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R3])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](CCC[C@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@H](O[R2])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-])C(=O)[O-])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-1187" "adenosine-2',5'-bisphosphate" ["2',5'-ADP", "2'-phosphoadenosine 5'-phosphate", "2'-PAP"] "C10H11N5O10P2" 423.172 -4 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](OP([O-])(=O)[O-])[C@H](O)3)"
"CPD0-1189" "4-amino-4-deoxy-α-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate" ["ditrans,octacis-undecaprenyl phosphate-α-L-Ara4N"] "C60H100NO7P" 978.426 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP([O-])(=O)O[C@H]1([C@@H]([C@@H](O)[C@@H]([NH3+])CO1)O)"
"CPD0-1192" "poly-β-1,6-N-acetyl-D-glucosamine" ["PGA", "PNAG", "polysaccharide intercellular adhesin", "PIA", "poly-β-1,6-N-acetylglucosamine"] null null 0 "CC(=O)N[C@H]4([C@H](O[R2])O[C@H](CO[C@@H]3(O[C@H](CO[C@@H]2(O[C@H](CO[C@@H]1(O[C@H](CO[R1])[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](O)[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)[C@H](O)4)"
"CPD0-1193" "a partially deacetylated poly-β-1,6-N-acetyl-D-glucosamine" [] null null 1 "CC(=O)N[C@H]4([C@H](O[R2])O[C@H](CO[C@@H]3(O[C@H](CO[C@@H]2(O[C@H](CO[C@@H]1(O[C@H](CO[R1])[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](O)[C@H](O)[C@@H]([NH3+])2))[C@@H](O)[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)[C@H](O)4)"
"CPD0-1194" "5'-D-arabinosyladenine triphosphate" [] "C10H12N5O13P3" 503.152 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@H](n1(c2(c(nc1)c(N)ncn2)))[C@@H](O)[C@H](O)3)"
"CPD0-1197" "L-mannonate" [] "C6H11O7" 195.149 -1 "C(=O)([O-])[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO"
"CPD0-1198" "L-lyxonate" [] "C5H9O6" 165.122 -1 "C([O-])(=O)[C@H](O)[C@H](O)[C@@H](O)CO"
"CPD0-1200" "2-dehydro-3-deoxy-L-gluconate" ["2-keto-3-deoxy-L-gluconate", "2-dehydro-3-deoxy-L-mannonate", "2-keto-3-deoxy-L-mannonate"] "C6H9O6" 177.133 -1 "C(O)[C@H](O)[C@H](O)CC(=O)C(=O)[O-]"
"CPD0-1202" "isoprimeverose" ["Xyl-α(1,6)-Glc", "α-D-xylosyl-(1→6)-Beta;-D-glucose"] "C11H20O10" 312.273 0 "C2([C@H]([C@@H]([C@H]([C@@H](OC[C@H]1(OC(O)[C@H](O)[C@@H](O)[C@H](O)1))O2)O)O)O)"
"CPD0-1203" "α-xylosyl fluoride" [] "C5H9O4F" 152.122 0 "C1(C(O)C(O)C(O)C(F)O1)"
"CPD0-1218" "N-hydroxy-N-isopropyloxamate" [] "C5H8NO4" 146.122 -1 "CC(C)N(O)C(C(=O)[O-])=O"
"CPD0-1220" "2-methylphosphinoyl-2-hydroxyacetate" ["2-methylphosphinoyl-2-hydroxyacetic acid", "Hoe 704"] "C5H10O4P" 165.105 -1 "CC(P(=O)(C)C)(O)C(=O)[O-]"
"CPD0-1221" "4-deoxypyridoxine 5'-phosphate" [] "C8H10NO5P" 231.144 -2 "Cc1(c(COP(=O)([O-])[O-])cnc(C)c(O)1)"
"CPD0-1222" "3-acetyl pyridine adenine dinucleotide" ["3-acetylpyridine-NAD", "AcPyAD⁺"] "C22H27N6O14P2" 661.435 -1 "CC(=O)c1(ccc[n+](c1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"CPD0-1223" "pyridine 3-aldehyde adenine dinucleotide" [] "C22H25N6O15P2" 675.418 -1 "c1([n+](cccc1C(C=O)=O)[C@@H]5(O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))[C@@H](O)[C@@H](O)5))"
"CPD0-1224" "L-2-amino-4-oxo-5-chloropentanoate" ["2-amino-4-oxo-5-chloropentanoic acid", "2-amino-5-chloro-4-oxopentanoic acid", "2-amino-4-keto-5-chloropentanoic acid"] "C5H8NO3Cl" 165.576 0 "C(Cl)C(=O)C[C@H]([NH3+])C(=O)[O-]"
"CPD0-1227" "triclosan" [] "C12H7O2Cl3" 289.545 0 "c1(cc(c(Cl)cc(Cl)1)Oc2(c(O)cc(Cl)cc2))"
"CPD0-1228" "a diazaborine" [] null null 0 null
"CPD0-1229" "aluminium fluoride" ["trifluoroalumane", "trifluoridoaluminium"] "F3Al" 83.975 0 "[Al](F)(F)F"
"CPD0-1230" "beryllium fluoride" ["Beryllium difluoride"] "BeF2" 47.009 0 "[Be+2].[F-].[F-]"
"CPD0-1231" "2-mercaptoglutarate" [] "C5H6O4S" 162.16 -2 "C(=O)([O-])C(S)CCC(=O)[O-]"
"CPD0-1232" "N,N-dimethylacetamide" [] "C4H9NO" 87.121 0 "CC(=O)N(C)C"
"CPD0-1233" "piericidin A" [] "C25H37NO4" 415.572 0 "C/C=C(C)/[C@@H]([C@H](C)/C=C(C)/C=C/CC(\C)=C/Cc1(c(C)c(c(c([nH]1)OC)OC)=O))O"
"CPD0-1234" "isoleucine tetrazole" ["L-5(1-Amino-2-methylbutyl)tetrazole"] "C6H13N5" 155.202 0 "CC[C@H](C)[C@@H](c1(nn[n-]n1))[NH3+]"
"CPD0-1235" "N-iodoacetylglucosamine 6-phosphate" [] "C8H14NO6I" 347.106 0 "C(I)C(=O)N[C@H]1(C(O[C@H](CO)[C@@H](O)[C@@H]1O)O)"
"CPD0-1236" "N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate" ["N³-methoxyfumaroyl-2,3-diaminopropanoate", "N^β-methoxyfumaroyl-DAP", "N^β-methoxyfumaroyl-2,3-diaminopropanoate", "N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid", "FMDP"] "C8H12N2O5" 216.193 0 "C(=O)(NC[C@@H](C(=O)[O-])[NH3+])/C=C/C(=O)OC"
"CPD0-1237" "N-3-fumaroyl-L-2,3-diaminopropanoate" ["N-3-fumaroyl-(S)-2,3-diaminopropanoate", "N^β-fumaroyl-DAP", "N^β-fumaroyl-2,3-diaminopropanoate"] "C7H9N2O5" 201.158 -1 "C([O-])(=O)/C=C/C(=O)NC[C@H]([NH3+])C([O-])=O"
"CPD0-1239" "monofluoromethylputrescine" ["alpha-monofluoromethylputrescine", "1,2-propanediamine, 3-fluoro-, (+-)-"] "C4H13N2F" 108.158 2 "C(F)C(C[NH3+])C[NH3+]"
"CPD0-1240" "monofluoromethylornithine" ["2-fluoromethylornithine", "alpha-Fluoromethylornithine", "ornithine, 2-(fluoromethyl)-"] "C6H14N2O2F" 165.187 1 "C(F)C(C(=O)[O-])([NH3+])CCC[NH3+]"
"CPD0-1242" "thiolactomycin" ["antibiotic 2-200", "(+)-thiolactomycin", "(R)-(+)-thiolactomycin", "(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,3-dihydrothiophen-3-one"] "C11H14O2S" 210.29 0 "C=CC(\C)=C/[C@]1(SC(/O)=C(C)/C(=O)1)(C)"
"CPD0-1244" "myxothiazol" [] "C25H33N3O3S2" 487.674 0 "CC(C)/C=C/C=C/C(C)c1(nc(cs1)c2(nc(cs2)/C=C/[C@@H]([C@H](C(/OC)=C\C(N)=O)C)OC))"
"CPD0-1245" "D,L- γ-hydroxyphosphinothricin" ["GHPPT"] "C5H11NO5P" 196.119 -1 "CP([O-])(=O)C(O)CC([NH3+])C(=O)[O-]"
"CPD0-1246" "D,L-cyclohexanephosphinothricin" ["CHPPT"] "C8H15NO4P" 220.185 -1 "CP([O-])(=O)C1(CC(C(=O)[O-])([NH3+])CCC1)"
"CPD0-1248" "D,L-α-methylphosphinothricin" ["AMPPT"] "C6H13NO4P" 194.147 -1 "CC(C(=O)[O-])([NH3+])CCP([O-])(C)=O"
"CPD0-1249" "γ-methylphosphinothricin" ["GMPPT"] "C6H13NO4P" 194.147 -1 "CC(P([O-])(C)=O)CC([NH3+])C(=O)[O-]"
"CPD0-1250" "4-chloro-7-nitrobenzofurazan" ["7-chloro-4-nitrobenzo-2-oxa-1,3-diazole", "1-chloro-4-nitrobenzoxadiazole", "4-chloro-7-nitro-2,1,3-benzoxadiazole", "NBD chloride", "4-chloro-7-nitrobenzo-2-oxa-1,3-diazole", "7-chloro-4-nitrobenzofurazan", "chloronitrobenzoxadiazole"] "C6H2N3O3Cl" 199.553 0 "c1(cc([N+](=O)[O-])c2(c(c(Cl)1)non2))"
"CPD0-1251" "dihydrohomopteroate" ["dihydrohomopteroic acid", "7,8-dihydrohomopteroic acid"] "C15H15N6O3" 327.322 -1 "C(Nc1(ccc(C(=O)[O-])cc1))CC2(\CNc3(c(\N=2)c(=O)nc(N)[nH]3))"
"CPD0-1252" "dihydro-10-thiopteroate" ["dihydro-10-thiopteroic acid"] "C14H12N5O3S" 330.34 -1 "C1(Nc3(c(/N=C1/CSc2(ccc(C([O-])=O)cc2))c(=O)[nH]c(N)n3))"
"CPD0-1253" "dihydroisopteroate" ["dihydroisopteroic acid"] "C14H13N6O3" 313.295 -1 "C1(Nc3(c(/N=C1/NCc2(ccc(C([O-])=O)cc2))c(=O)[nH]c(N)n3))"
"CPD0-1255" "10-methyl-5,6,7,8-tetrahydropteroylglutamate" ["10-methyl-5,6,7,8-tetrahydropteroylglutamic acid"] "C20H23N7O6" 457.445 -2 "CN(c1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))CC3(CNc2(c(c(=O)[nH]c(N)n2)N3))"
"CPD0-1256" "hydroxocobalamin" ["hydroxycobalamin", "vitamin B12a"] "C62H90N13O15PCo" 1346.367 -4 "Cc2(c(C)cc1(n3([C@@H]9(C(O)C(OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]8(C)(C5(\N([Co-3]([nH](c1c2)c3)O)[C@@H]([C@]4(C)(\N=C([C@@H](CCC(N)=O)[C@@](CC(=O)N)(C)4)/C(\C)=C7([C@](CC(=O)N)(C)[C@H](CCC(=O)N)C(\C=C6([C@](C)(C)[C@H](CCC(=O)N)C(\C(/C)=5)=N6))=N7)))[C@H](CC(=O)N)8)))[C@H](CO)O9))))"
"CPD0-1258" "DL-1,3-diaminopropan-2-ol" [] "C3H12N2O" 92.141 2 "C([NH3+])C(O)C[NH3+]"
"CPD0-1260" "DL-2-aminopropan-1-ol" [] "C3H10NO" 76.118 1 "CC(CO)[NH3+]"
"CPD0-1262" "2-mercaptosuccinate" ["2-mercaptosuccinic acid", "2-thiomalic acid", "2-mercaptobutanedioate", "2-sulfanylbutanedioate"] "C4H4O4S" 148.133 -2 "C(=O)([O-])C(S)CC(=O)[O-]"
"CPD0-1263" "4,5-dihydroxyisophthalate" ["4,5-dihydroxyisophthalic acid"] "C8H4O6" 196.116 -2 "C(=O)([O-])c1(cc(O)c(O)c(C(=O)[O-])c1)"
"CPD0-1264" "suberate" ["octanedioate", "suberic acid", "octanedioic acid", "1,6-hexanedicarboxylic acid", "1,8-octanedioic acid"] "C8H12O4" 172.18 -2 "C([O-])(=O)CCCCCCC(=O)[O-]"
"CPD0-1265" "azelate" ["1,8-nonanedioic acid", "nonanedioate", "azelaic acid", "nonanedioic acid"] "C9H14O4" 186.207 -2 "C([O-])(=O)CCCCCCCC(=O)[O-]"
"CPD0-1267" "isophthalate" ["isophthalic acid", "IPA", "m-benzene-1,3-dicarboxylic acid"] "C8H4O4" 164.117 -2 "C(=O)([O-])c1(cccc(C(=O)[O-])c1)"
"CPD0-1269" "(4-bromo-1,3-phenylene)dimethanediol" ["[4-bromo-3-(dihydroxymethyl)phenyl]methanediol"] "C8H9O4Br" 249.061 0 "c1(cc(c(C(O)O)cc1C(O)O)Br)"
"CPD0-1271" "chelidamate" ["chelidamic acid"] "C7H3NO5" 181.104 -2 "C(=O)([O-])c1([nH]c(C(=O)[O-])cc(=O)c1)"
"CPD0-1272" "chelidonate" ["chelidonic acid", "jervasic acid", "jerva acid"] "C7H2O6" 182.089 -2 "C(=O)([O-])C1(\OC(/C(=O)[O-])=C/C(=O)\C=1)"
"CPD0-1274" "3,5-dihydroxybenzoate" ["3,5-dihydroxybenzoic acid", "5-carboxyresorcinol"] "C7H5O4" 153.114 -1 "C(=O)([O-])c1(cc(O)cc(O)c1)"
"CPD0-1276" "cyclogutamate" ["1-amino-1,3-cyclohexanedicarboxylic acid"] "C8H12NO4" 186.187 -1 "C([O-])(=O)[C@@H]1(CCC[C@]([NH3+])(C(=O)[O-])C1)"
"CPD0-1277" "polymyxin B1" [] "C56H103N16O13" 1208.529 5 "CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]1(C(=O)N[C@@H](CC[NH3+])C(N[C@@H](C(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(N[C@H](C(=O)NCC1)[C@H](O)C)=O)CC[NH3+])=O)Cc2(ccccc2))=O)"
"CPD0-1280" "tetraacyldisaccharide 4-phosphate" [] "C68H127N2O20P" 1323.726 -2 "CCCCCCCCCCC[C@H](CC(N[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@@H]2(O[C@H](CO)C(OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)2))O)OC(C[C@@H](CCCCCCCCCCC)O)=O))=O)O"
"CPD0-1281" "lipid IV_B" ["palmitoylated Lipid IV_A"] "C84H156N2O24P2" 1640.103 -4 "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@H]2([C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H]([C@H](O2)CO)OP([O-])([O-])=O)))CCCCCCCCCCC"
"CPD0-1283" "lipid A (E. coli)" [] "C94H174N2O25P2" 1794.354 -4 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]2([C@H]([C@H](OC[C@H]1(O[C@H](OP(=O)([O-])[O-])[C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](O)1))O[C@H](CO)[C@H]2OP(=O)([O-])[O-])NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-1284" "lipid A (R. sphaeroides)" [] "C74H135N2O21P" 1419.855 -2 "CCCCCCCC\C=C/CCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1([C@@H](O[C@H](CO)[C@@H](OP([O-])(=O)[O-])[C@H](OC(=O)C[C@H](O)CCCCCCC)1)OC[C@@H]2([C@H]([C@@H]([C@H]([C@@H](O)O2)NC(C[C@@H](CCCCCCCCCCC)O)=O)OC(C[C@@H](CCCCCCC)O)=O)O))"
"CPD0-1286" "L-rhamnitol 1-phosphate" [] "C6H13O8P" 244.138 -2 "C[C@@H]([C@@H]([C@H]([C@H](COP([O-])(=O)[O-])O)O)O)O"
"CPD0-1288" "8-hydroxyquinoline-5-sulfonic acid" [] "C9H6NO4S" 224.211 -1 "c1(nc2(c(cc1)c(S(=O)(=O)[O-])ccc(O)2))"
"CPD0-1293" "isopropyl β-D-galactopyranoside" ["β-D-galactopyranoside, 1-methylethyl"] "C9H18O6" 222.238 0 "CC(C)O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1)"
"CPD0-1294" "(1/2,5,6)-2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol" [] "C10H14N2O2S" 226.293 0 "CC1(\N=N/1)CCSC3(C(O)C2(OC2\C=C/3))"
"CPD0-1296" "1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide" [] "C8H18N3" 156.25 1 "CCN=C=NCCC[NH+](C)C"
"CPD0-1297" "2-deoxy-2-fluoro-β-D-galactopyranosyl fluoride" ["2-deoxy-2-fluoro-β-D-galactose"] "C6H11O5F" 182.148 0 "C(O)[C@H]1(O[C@@H](O)[C@H](F)[C@@H](O)[C@@H](O)1)"
"CPD0-1299" "2-aminogalactopyranose" [] "C6H14NO5" 180.18 1 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H]([NH3+])O1)"
"CPD0-1300" "D-galactal" ["1,5-anhydro-2-deoxy-D-lyxo-hex-1-enitol", "arabino-hex-5-enitol, 2,6-anhydro-5-deoxy-"] "C6H10O4" 146.143 0 "C1(\O[C@H](CO)[C@H](O)[C@H](O)\C=1)"
"CPD0-1302" "phenyl-1-thio-β-D-galactopyranoside" [] "C12H16O5S" 272.315 0 "C(O)C2(C(O)C(O)C(O)C(Sc1(ccccc1))O2)"
"CPD0-1303" "o-nitrophenol β-thiogalactoside" [] "C12H15NO7S" 317.313 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@@H](Sc1(c([N+]([O-])=O)cccc1))O2)"
"CPD0-1304" "β-D-galactopyranosyl trimethylammonium bromide" [] "C9H20NO5" 222.261 1 "C[N+](C)(C)[C@H]1([C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)"
"CPD0-1305" "conduritol C cis-epoxide" [] "C6H10O5" 162.142 0 "C1(O)(C(O)C(O)C2(OC([C@H](O)1)2))"
"CPD0-1306" "3-decynoyl-N-acetylcysteamine" ["N-acetyl-N-(2-sulfanylethyl)-3-decynamide"] "C14H23NO2S" 269.401 0 "CCCCCCC#CCC(N(C(C)=O)CCS)=O"
"CPD0-1307" "3-methyl-2-butanone" ["2-acetylpropane", "isopropyl methyl ketone"] "C5H10O" 86.133 0 "CC(C(C)=O)C"
"CPD0-1308" "glyphosate" ["N-(phosphonomethyl)glycine", "Roundup"] "C3H7NO5P" 168.066 -1 "C([NH2+]CC(=O)[O-])P(O)([O-])=O"
"CPD0-1309" "4-mercuriphenylsulfonate" ["PMBS", "p-mercuribenzenesulfonic acid", "(4-sulfophenyl)mercury"] "C6H4O3SHg" 356.746 -1 "c1(ccc(cc1)S(=O)([O-])=O)[Hg]"
"CPD0-1310" "2-keto-4-hydroxybutanoate" ["2-keto-4-hydroxybutyrate"] "C4H5O4" 117.081 -1 "C(O)CC(=O)C(=O)[O-]"
"CPD0-1311" "5-fluoropyrimidin-2-one-ribonucleoside" [] "C9H11N2O5F" 246.195 0 "c2(nc(=O)n([C@@H]1(O[C@H](CO)[C@@H](O)[C@@H](O)1))cc(F)2)"
"CPD0-1312" "pyrimidin-2-one-ribonucleoside" [] "C9H12N2O5" 228.204 0 "c2(nc(=O)n([C@@H]1(O[C@H](CO)[C@@H](O)[C@@H](O)1))cc2)"
"CPD0-1313" "mersalyl acid" ["salyrganic acid", "2-(3-hydroxymercurio-2-methoxypropylcarbamoyl)phenoxyacetic acid"] "C13H15NO5Hg" 465.855 -1 "COC(C[Hg])CNC(c1(ccccc1OCC(=O)[O-]))=O"
"CPD0-1314" "uridine-5'-diphosphate bromoacetol" [] "C12H15N2O13P2Br" 537.108 -2 "C(Br)C(=O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1315" "uridine-5'-diphosphate chloroacetol" [] "C12H15N2O13P2Cl" 492.657 -2 "C(Cl)C(=O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1316" "5-fluoro-xylulose" [] "C5H9O4F" 152.122 0 "C(F)[C@@H](O)[C@H](O)C(=O)CO"
"CPD0-1319" "5'-deoxyuridine" [] "C9H12N2O5" 228.204 0 "C[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1320" "5'-azido-5'-deoxyuridine" [] "C9H11N5O5" 269.216 0 "C(N=[N+]=[N-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1321" "5'-iodo-5'-deoxyuridine" [] "C9H11N2O5I" 354.101 0 "C(I)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1322" "5'-amino-5'-deoxyuridine" [] "C9H14N3O5" 244.227 1 "C([NH3+])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1324" "P1-uridyl-P2-phenyl diphosphate" [] "C15H16N2O12P2" 478.245 -2 "C(OP(=O)([O-])OP(=O)(Oc1(ccccc1))[O-])[C@@H]2([C@@H](O)[C@@H](O)[C@@H](O2)n3(ccc(=O)[nH]c(=O)3))"
"CPD0-1325" "P1-uridyl-P2-methyl diphosphate" [] "C10H14N2O12P2" 416.174 -2 "COP(=O)([O-])OP(=O)([O-])OC[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)n2(ccc(=O)[nH]c(=O)2))"
"CPD0-1326" "p-(bromoacetamido)phenyl uridyl pyrophosphate" [] "C17H18N3O13P2Br" 614.193 -2 "C(Br)C(=O)Nc1(ccc(cc1)OP(=O)([O-])OP(=O)([O-])OC[C@H]2(O[C@H]([C@H](O)[C@H](O)2)n3(ccc(=O)[nH]c(=O)3)))"
"CPD0-1327" "5-fluorouracil" [] "C4H3N2O2F" 130.078 0 "c1(c(c(=O)[nH]c([nH]1)=O)F)"
"CPD0-1328" "N-acetylmuramate(alpha-methyl)-L-alanyl-D-glutamate" ["MurNAc(alpha-methyl)-L-Ala-D-Glu"] "C20H31N3O12" 505.478 -2 "C[C@@H](C(N[C@H](CCC(=O)[O-])C([O-])=O)=O)NC(=O)[C@@H](C)O[C@@H]1([C@@H](NC(=O)C)[C@@H](OC)O[C@H](CO)[C@@H](O)1)"
"CPD0-1329" "N-acetylmuramate(beta-methyl)-L-alanyl-D-glutamate" ["MurNAc(beta-methyl)-L-Ala-D-Glu"] "C20H31N3O12" 505.478 -2 "C[C@@H](C(N[C@@H](C([O-])=O)CCC(=O)[O-])=O)NC(=O)[C@@H](C)O[C@@H]1([C@@H](NC(=O)C)[C@H](OC)O[C@H](CO)[C@@H](O)1)"
"CPD0-1330" "1-phospho-N-acetylmuramoyl-L-alanyl-D-glutamate" ["P1-MurNAc-L-Ala-D-Glu"] "C19H28N3O15P" 569.415 -4 "C[C@@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])NC(=O)[C@@H](C)O[C@H]1([C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)[O-])[C@H](NC(=O)C)1)"
"CPD0-1331" "dihydrouridine-diphosphate-N-acetylmuramoyl-L-alanyl-D-glutamate" ["DDP-N-acetylmuramoyl-L-alanyl-D-glutamate"] "C28H41N5O23P2" 877.599 -4 "C[C@@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)[O-])NC(=O)[C@@H](C)O[C@H]3([C@H](O)[C@@H](CO)O[C@H](OP(OP(OC[C@H]2(O[C@@H](N1(C(=O)NC(=O)CC1))[C@H](O)[C@H](O)2))(=O)[O-])(=O)[O-])[C@H](NC(=O)C)3)"
"CPD0-1333" "DDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate" [] "C41H63N9O28P2" 1191.94 -4 "C[C@H](C(=O)N[C@H](C)C([O-])=O)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1([C@H](O)[C@@H](CO)O[C@@H]([C@H](NC(=O)C)1)OP(=O)([O-])OP(=O)([O-])OC[C@H]2(O[C@H]([C@H](O)[C@H](O)2)N3(CCC(=O)NC(=O)3)))"
"CPD0-1335" "β-fluoro-L-alanine" [] "C3H6NO2F" 107.084 0 "C([O-])(=O)[C@@H]([NH3+])CF"
"CPD0-1336" "3-nitrilo-L-alanine" ["amino(cyano)acetate"] "C3H3N2O2" 99.069 -1 "C([O-])(=O)[C@@H](N)C#N"
"CPD0-1338" "UDP-N-acetyl-β-D-muramate" [] "C20H28N3O19P2" 676.397 -3 "C[C@@H](O[C@H]3([C@H](O)[C@@H](CO)O[C@@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](NC(C)=O)3))C(=O)[O-]"
"CPD0-1342" "5-mercaptodeoxyuridine" [] "C9H11N2O5S" 259.256 -1 "C(O)[C@@H]2([C@H](C[C@H](n1(cc([S-])c(=O)[nH]c1=O))O2)O)"
"CPD0-1343" "5-bromo-dCTP" [] "C9H11N3O13P3Br" 542.023 -4 "C(OP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])[C@@H]2([C@H](C[C@H](n1(cc(Br)c(N)nc1=O))O2)O)"
"CPD0-1344" "5-iodo-dCTP" ["5-iododeoxycytidine-5'-triphosphate", "5-iodo-2'-deoxycytidine-5'-triphosphate", "5-iododeoxycytidine triphosphate"] "C9H11N3O13P3I" 589.024 -4 "C(OP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])[C@@H]2([C@H](C[C@H](n1(cc(I)c(N)nc1=O))O2)O)"
"CPD0-1345" "hydroxymethyl-dCDP" ["2'-deoxy-5-hydroxymethylcytidine-5'-diphosphate"] "C10H14N3O11P2" 414.182 -3 "C(O)c1(c(nc(n(c1)[C@H]2(C[C@@H]([C@@H](COP(OP([O-])([O-])=O)(=O)[O-])O2)O))=O)N)"
"CPD0-1348" "borrelidin" ["treponemycin", "borrelidine", "cyclopentanecarboxylic acid"] "C28H42NO6" 488.643 -1 "C[C@H]2(C[C@@H](C)C[C@H](C)[C@H](C(/C#N)=C/C=C/CC([C@@H]1(CCC[C@@H](C([O-])=O)1))OC(C[C@@H]([C@@H](C)C2)O)=O)O)"
"CPD0-1349" "cyclohexane-1,2-dione" ["1,2-cyclohexanedione", "1,2-dioxocyclohexane"] "C6H8O2" 112.128 0 "C1(CCC(=O)C(=O)C1)"
"CPD0-1351" "L-threonine amide" [] "C4H11N2O2" 119.143 1 "C[C@@H](O)[C@H]([NH3+])C(N)=O"
"CPD0-1352" "thiamine thiothiazolone diphosphate" ["TTTPP", "thiamine thiothiazolone pyrophosphate", "thiamin thiothiazolone diphosphate"] "C12H15N4O7P2S2" 453.341 -3 "CC2(\N(Cc1(c(N)nc(nc1)C))C(=S)SC(/CCOP([O-])(=O)OP([O-])([O-])=O)=2)"
"CPD0-1353" "fluoropyruvate" ["β-fluoropyruvate"] "C3H2O3F" 105.045 -1 "C(=O)([O-])C(=O)CF"
"CPD0-1354" "tetrahydrothiamine diphosphate" ["tetrahydro-TPP", "tetrahydrothiamin pyrophosphate"] "C12H19N4O7P2S" 425.312 -3 "CC2(C(CCOP(=O)([O-])OP(=O)([O-])[O-])SCN(Cc1(cnc(C)nc1N))2)"
"CPD0-1355" "dichlorocadmium" ["cadmium dichloride"] "CdCl2" 183.306 0 null
"CPD0-1356" "(S)-farnesyl thiopyrophosphate" [] "C15H25O6P2S" 395.366 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CSP(OP([O-])(=O)[O-])(=O)[O-]"
"CPD0-1357" "2-iodo-L-isoleucine-NHSO₂-AMP" [] "C16H23N6O10PSI" 649.33 -1 "CC[C@@H](C(C(=O)NS(=O)(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])I)C"
"CPD0-1358" "actinonin" [] "C19H35N3O5" 385.503 0 "CCCCC[C@H](CC(NO)=O)C(N[C@@H](C(C)C)C(N1(CCC[C@@H](CO)1))=O)=O"
"CPD0-1359" "calpeptin" [] "C20H30N2O4" 362.468 0 "CCCC[C@@H](C=O)NC([C@H](CC(C)C)NC(=O)OCc1(ccccc1))=O"
"CPD0-1360" "4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetate" ["4-(4-hydroxyphenoxy)-3,5-diiodophenyl acetic acid"] "C14H9O4I2" 495.032 -1 "C(=O)([O-])Cc1(cc(I)c(c(I)c1)Oc2(ccc(O)cc2))"
"CPD0-1363" "5-((2-iodoacetamido)ethyl)-1-aminonapthalene sulfate" ["1,5-IAEDANS"] "C14H14N2O4SI" 433.24 -1 "C(NC(CI)=O)CNc1(c2(c(ccc1)c(S([O-])(=O)=O)ccc2))"
"CPD0-1364" "3-pyridinecarboxaldehyde adenine dinucleotide" [] "C21H26N6O14P2" 648.416 -2 "C1(/N(\C=C/CC(/C=O)=1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"CPD0-1366" "carboxin" ["carbathiin", "oxatin"] "C12H13NO2S" 235.3 0 "CC2(\OCCSC(/C(Nc1(ccccc1))=O)=2)"
"CPD0-1367" "menaquinone-1" ["vitamin MK 1", "2-methyl-3-(3-methyl-2-butenyl)naphthoquinone"] "C16H16O2" 240.301 0 "CC(C)=CCc1(c(=O)c2(c(c(=O)c(C)1)cccc2))"
"CPD0-1370" "α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate" [] "C7H10O9P" 269.124 -3 "C(OP(=O)([O-])[O-])[C@@H]1([C@@H](O)[C@H](O)C[C@@H](C([O-])=O)O1)"
"CPD0-1372" "α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate" [] "C7H14O8P" 257.157 -1 "C(P(=O)(O)[O-])[C@@H]1([C@@H](O)[C@H](O)C[C@@H](C(O)O)O1)"
"CPD0-1373" "β-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate" [] "C7H10O9P" 269.124 -3 "C(OP(=O)([O-])[O-])[C@@H]1([C@@H](O)[C@H](O)C[C@H](C([O-])=O)O1)"
"CPD0-1374" "2-O-methyl cyclic 3-deoxy-D-arabino-heptulosonate 7-phosphate" ["DAHP-2-O-methyl glycoside"] "C8H12O10P" 299.151 -3 "CO[C@@]1(C(=O)[O-])(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1)"
"CPD0-1375" "S-adenosyl-1,8-diamino-3-thiooctane" [] "C18H33N7O3S" 427.564 2 "C([NH3+])CCCCC(CC[NH3+])SC[C@H]1(O[C@H]([C@@H]([C@@H]1O)O)n2(cnc3(c2ncnc3N)))"
"CPD0-1376" "dicyclohexylamine" [] "C12H24N" 182.328 1 "C2(CCC([NH2+]C1(CCCCC1))CC2)"
"CPD0-1377" "serinamide" [] "C3H9N2O2" 105.116 1 "C(O)C(C(=O)N)[NH3+]"
"CPD0-1378" "serine hydroxamate" [] "C3H9N2O3" 121.116 1 "C(O)C(C(=O)NO)[NH3+]"
"CPD0-1379" "serine methyl ester" [] "C4H9NO3" 119.12 0 "COC(=O)C(N)CO"
"CPD0-1380" "N-benzylglycine" ["N-(phenylmethyl)glycine"] "C9H10NO2" 164.183 -1 "C(NCC(=O)[O-])c1(ccccc1)"
"CPD0-1385" "perchlorate" [] "O4Cl" 99.451 -1 "Cl(=O)([O-])(=O)=O"
"CPD0-1386" "3-(sulfanylcarbamoyl)-L-alanine" [] "C4H8N2O3S" 164.179 0 "C(=O)([O-])[C@@H]([NH3+])CC(=O)NS"
"CPD0-1388" "2'-fluoro-dCTP" ["2'-fluoro-2'-deoxycytidine-5'-triphosphate"] "C9H11N3O13FP3" 481.118 -4 "C(OP([O-])(=O)OP([O-])(=O)OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(c(nc(cc1)N)=O))O2)F)O)"
"CPD0-1390" "2'-chloro-dCTP" ["2'-chloro-2'-deoxycytidine-5'-triphosphate"] "C9H11N3O13P3Cl" 497.572 -4 "C(OP([O-])(=O)OP([O-])(=O)OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(c(nc(cc1)N)=O))O2)Cl)O)"
"CPD0-1391" "2'-azido-dCTP" ["2'-azido-2'-deoxycytidine-5'-triphosphate"] "C9H11N6O13P3" 504.14 -4 "C(OP([O-])(=O)OP([O-])(=O)OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(c(nc(cc1)N)=O))O2)N=[N+]=[N-])O)"
"CPD0-1392" "cisplatin" ["cis-dichlorodiammineplatinum(II)"] "H6N2Cl2Pt" 300.051 2 "Cl[Pt+2]Cl.N.N"
"CPD0-1393" "2'-azido-2'-deoxyuridine-5'-diphosphate" [] "C9H10N5O12P2" 442.152 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]2([C@H](C([C@H](n1(ccc(=O)[nH]c1=O))O2)ON=[N+]=[N-])O)"
"CPD0-1394" "2'-chloro-2'-deoxyuridine-5'-diphosphate" [] "C9H10N2O11P2Cl" 419.585 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]2([C@H](C([C@H](n1(ccc(=O)[nH]c1=O))O2)Cl)O)"
"CPD0-1395" "peroxynitrite" [] "NO3" 62.005 -1 "N(=O)O[O-]"
"CPD0-1396" "5'-(dimethylsulfonio)-5'-deoxyadenosine" [] "C12H18N5O3S" 312.366 1 "C[S+](C)C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1397" "ethylglyoxalbis(guanylhydrazone)" ["EGBG"] "C6H16N8" 200.246 2 "CCC(/C=N/NC(N)=[NH2+])=N\NC(N)=[NH2+]"
"CPD0-1398" "methylglyoxalbis(guanylhydrazone)" ["MGBG"] "C5H14N8" 186.219 2 "CC(/C=N/NC(N)=[NH2+])=N\NC(N)=[NH2+]"
"CPD0-1399" "cyanoborohydride" [] "CHNB" 37.838 -1 "C(#N)[BH-]"
"CPD0-1400" "5'-amino-5'-deoxyadenosine" [] "C10H15N6O3" 267.267 1 "C([NH3+])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1401" "5'-(aminoiminomethyl)amino-5'-deoxyadenosine" [] "C10H16N9O3" 310.295 1 "C(N=[N+](N)N)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1402" "5'-[(3-aminopropyl)-amino]-5'-deoxyadenosine" [] "C13H23N7O3" 325.37 2 "C([NH2+]C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))CC[NH3+]"
"CPD0-1403" "5'-[(3-aminopropyl)methylamino]-5'-deoxyadenosine" [] "C14H25N7O3" 339.397 2 "C[NH2+]CCC[NH2+]C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1404" "9-[6(RS)-8-diamino-5,6,7,8-tetradeoxy-β-D-ribo-octofuranosyl]-9H-purin-6-amine" [] "C13H23N7O3" 325.37 2 "C([NH3+])CC([NH3+])C[C@H]3(O[C@@H](n2(cnc1(c(N)ncnc12)))[C@H](O)[C@H](O)3)"
"CPD0-1405" "9-[6(RS)-C-carboxamido-5,6,7-trideoxy-β-D-ribo-octofuranosyl]-9H-purin-6-amine" [] "C14H20N6O5" 352.349 0 "C(O)CC(C(N)=O)C[C@H]3(O[C@@H](n2(cnc1(c(N)ncnc12)))[C@H](O)[C@H](O)3)"
"CPD0-1406" "9-[6(S),9-diamino-5,6,7,8,9-pentadeoxy-β-D-ribo-nonafuranosyl]-9H-purin-6-amine" [] "C14H25N7O3" 339.397 2 "C([NH3+])CCC([NH3+])C[C@H]3(O[C@@H](n2(cnc1(c(N)ncnc12)))[C@H](O)[C@H](O)3)"
"CPD0-1407" "isoniazid-NADP" [] "C27H29N8O18P3" 846.49 -4 "C2(\N(/C=C(C(C(=O)c1(ccncc1))\C=2)/C(=O)N)[C@@H]3(O[C@@H]([C@H]([C@H]3O)O)COP(OP(OC[C@H]6(O[C@@H](n4(c5(c(nc4)c(N)ncn5)))[C@H](OP([O-])(=O)[O-])[C@H](O)6))(=O)[O-])(=O)[O-]))"
"CPD0-1408" "5-deoxypyridoxal" [] "C8H9NO2" 151.165 0 "Cc1(c(C=O)c(O)c(C)nc1)"
"CPD0-1410" "pppApp" ["adenosine-5-triphosphate-3-diphosphate"] "C10H11N5O19P5" 660.088 -7 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](OP(OP([O-])(=O)[O-])(=O)[O-])[C@H](O)3)"
"CPD0-1413" "levallorphan" [] "C19H26NO" 284.42 1 "C=CC[NH+]4([C@@H]3(Cc1(ccc(O)cc1[C@]2(CCCCC23)(CC4))))"
"CPD0-1414" "tetracycline" [] "C22H24N2O8" 444.44 0 "C[C@@]1(O)(c4(c(C(=O)C2(/[C@H]1C[C@H]3([C@@](C(\O)=2)(O)C(=O)C(\C(=O)N)=C([C@@H]([NH+](C)C)3)\[O-])))c(O)ccc4))"
"CPD0-1415" "pGpp" ["guanosine 5'-monophosphate,3'-diphosphate"] "C10H11N5O14P3" 518.143 -5 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(cnc2(c(=O)[nH]c(N)nc12)))[C@H](O)[C@H](OP([O-])(OP([O-])([O-])=O)=O)3)"
"CPD0-1421" "potassium dihydrogen phosphate" ["monobasic potassium phosphate", "monopotassium phosphate", "MKP", "KDP", "KH₂PO₄"] "K(PH2O4)" 136.08499 0 null
"CPD0-1422" "dipalmitoyl phosphatidate" ["PA(16:0/16:0)", "1,2-dihexadecanoyl-sn-glycero 3-phosphate", "1,2-dipalmitoyl-3-sn-phosphatidic acid", "dipalmitoyl phosphatidic acid", "1-palmitoyl-2-palmitoyl phosphatidate", "1-palmitoyl-2-palmitoleoyl-sn-glycerol 3-phosphate"] "C35H67O8P" 646.883 -2 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(CCCCCCCCCCCCCCC)=O"
"CPD0-1423" "1-stearoyl-2-stearoyl-sn-glycerol 3-phosphate" ["distearoyl phosphatidic acid", "distearoyl phosphatidate"] "C39H75O8P" 702.99 -2 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(CCCCCCCCCCCCCCCCC)=O"
"CPD0-1425" "1,2-dimyristoyl-sn-glycerol 3-phosphate" ["dimyristoyl phosphatidic acid", "1,2-ditetradecanoyl-sn-glycerol 3-phosphate", "dimyristoyl phosphatidate"] "C31H59O8P" 590.776 -2 "CCCCCCCCCCCCCC(=O)OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP([O-])(=O)[O-]"
"CPD0-1426" "pyrithiamine phosphate" ["2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate"] "C14H18N4O4P" 337.294 -1 "Cc2(c(ccc[n+](Cc1(cnc(C)nc1N))2)CCOP(=O)([O-])[O-])"
"CPD0-1428" "L-phenylalaninol" ["(S)-phenylalaninol", "(S)-2-benzylethanolamine", "(S)-β-aminobenzenepropanol"] "C9H14NO" 152.216 1 "c1(ccc(cc1)C[C@H]([NH3+])CO)"
"CPD0-1430" "2-phenylacetamidine" ["benzeneethanimidamide", "2-phenylethanamidine"] "C8H11N2" 135.188 1 "C(=[NH2+])(N)Cc1(ccccc1)"
"CPD0-1431" "benzylguanidine" ["1-benzylguanidine", "N-benzylguanidine"] "C8H12N3" 150.203 1 "C([NH+]=C(N)N)c1(ccccc1)"
"CPD0-1432" "N-benzylbenzamidine" [] "C14H15N2" 211.286 1 "C(N)(=[NH+]Cc1(ccccc1))c2(ccccc2)"
"CPD0-1433" "phenyl-thiazolylurea-sulfonamides" [] "C10H9N4O3S2" 297.326 -1 "c1(cnc(s1)N(S(=O)(=O)[N-]C(=O)N)c2(ccccc2))"
"CPD0-1436" "fumagillin" [] "C26H33O7" 457.542 -1 "CC(C)=CC[C@@H]1([C@](C)(O1)[C@@H]3([C@]2(OC2)CC[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C([O-])=O)[C@@H](OC)3))"
"CPD0-1437" "UO²⁺" ["[UO₂]²⁺", "uranyl ion", "dioxouranium(2+)", "uranyl"] "O2U" 270.028 2 "O=[U+2]=O"
"CPD0-1438" "diimidotriphosphate" ["PNPNP"] "H7N2O8P3" 255.985 0 "N(P(NP(=O)(O)O)(O)=O)P(O)(=O)O"
"CPD0-1440" "cis-cycloglutamate" ["cis-1-amino-1,3-dicarboxycyclohexane"] "C8H12NO4" 186.187 -1 "C1(CC(C(=O)[O-])CC(C(=O)[O-])([NH3+])C1)"
"CPD0-1442" "N-α-acetyl lysine methyl ester" [] "C9H19N2O3" 203.261 1 "CC(=O)N[C@H](C(=O)OC)CCCC[NH3+]"
"CPD0-1445" "L-alanyl-L-glutamate" ["L-Ala-L-Glu", "Ala-Glu"] "C8H13N2O5" 217.201 -1 "C[C@H]([NH3+])C(=O)N[C@H](C([O-])=O)CCC(=O)[O-]"
"CPD0-1449" "cumene hydroperoxide" [] "C9H12O2" 152.193 0 "CC(OO)(C)c1(ccccc1)"
"CPD0-1454" "3-(phosphonoacetylamido)-L-alanine" [] "C5H10N2O6P" 225.118 -1 "C(P(O)([O-])=O)C(=O)NC[C@H]([NH3+])C(=O)[O-]"
"CPD0-1455" "S-hexylglutathione" [] "C16H28N3O6S" 390.474 -1 "CCCCCCSC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD0-1456" "UDP-N-acetyl-α-D-muramoyl-L-alanine" ["UDP-N-acetyl-α-D-muramoyl-L-Ala"] "C23H33N4O20P2" 747.476 -3 "C[C@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C([O-])=O"
"CPD0-1457" "ethyleneglycol phosphate" ["ethyleneglycol-P"] "C2H5O5P" 140.032 -2 "C(OP([O-])(=O)[O-])CO"
"CPD0-1458" "1,3-propanediol-P" [] "C3H7O5P" 154.059 -2 "C(O)CCOP([O-])([O-])=O"
"CPD0-1461" "5'-[p-(fluorosulphonyl)benzoyl]adenosine" [] "C17H16N5O7FS" 453.401 0 "C(OC(=O)c1(ccc(S(F)(=O)=O)cc1))[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"CPD0-1463" "a persulfate" [] null null 0 null
"CPD0-1464" "ubiquinone-0" ["ubiquinone-Q₀", "2-Methyl-4,5-dimethoxy-p-quinone", "CoQ0", "ubiquinone Q0", "ubiquinone-O", "ubiquinone 0", "coenzyme Q0", "2,3-dimethoxy-5-methyl-1,4-benzoquinone", "Q₀"] "C9H10O4" 182.176 0 "Cc1(c(c(c(OC)c(=O)c1)OC)=O)"
"CPD0-1465" "adenosine 5'[β,γ-methylene]triphosphate" ["adenylyl(β,γ-methylene)-diphosphate", "AMP-PCP", "adenylyl methylenediphosphate", "β γ-methylene-ATP"] "C11H14N5O14P3" 533.178 -4 "C(OP(OP(=O)([O-])OCOP(=O)([O-])[O-])([O-])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1467" "gabaculine" ["3-Amino-2,3-dihydrobenzoic acid"] "C7H9NO2" 139.154 0 "C([O-])(=O)C1(\CC([NH3+])\C=C/C=1)"
"CPD0-1468" "dXMP" [] "C10H11N4O8P" 346.193 -2 "C(OP(=O)([O-])[O-])C3(OC(n2(cnc1(c(=O)[nH]c(=O)[nH]c12)))CC(O)3)"
"CPD0-1470" "guanidinium" ["iminourea", "aminomethanamidine", "guanidine", "diaminomethaniminium"] "CH6N3" 60.078 1 "C(N)(=[NH2+])N"
"CPD0-1471" "6-formylpterin" ["2-amino-4-hydroxy-6-formylpteridine"] "C7H5N5O2" 191.149 0 "C(=O)c1(nc2(c(nc1)nc(N)[nH]c(=O)2))"
"CPD0-1472" "tetrahydropteroyl-α-glutamylglutamate" ["tetrahydropteroyl-α-glutamylglutamic acid"] "C24H29N9O8" 571.549 -2 "C([C@@H]2(Nc1(c([nH]c(nc1NC2)N)=O)))Nc3(ccc(C(N[C@H](C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CCC(N)=O)=O)cc3)"
"CPD0-1473" "pteroyl-γ-glutamyl-γ-glutamylglutamate" ["pteroyl-γ-glutamyl-γ-glutamylglutamic acid"] "C29H29N9O12" 695.601 -4 "C(c2(nc1(c([nH]c(nc1nc2)N)=O)))Nc3(ccc(C(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC(N[C@H](C(=O)[O-])CCC([O-])=O)=O)=O)=O)cc3)"
"CPD0-1474" "5-methyl-tetrahydropteroyl-α-glutamylglutamate" [] "C25H29N8O9" 585.552 -3 "CN1([C@H](CNc2(nc([nH]c(=O)c12)N))CNc3(ccc(C(=O)N[C@H](C(N[C@H](C([O-])=O)CCC(=O)[O-])=O)CCC([O-])=O)cc3))"
"CPD0-1475" "2-chloro-L-alanine" [] "C3H5NO2Cl" 122.531 -1 "C[C@](Cl)(N)C([O-])=O"
"CPD0-1476" "chloral hydrate" [] "C2H3O2Cl3" 165.403 0 "C(O)(O)C(Cl)(Cl)Cl"
"CPD0-1477" "dianisidine" [] "C14H16N2O2" 244.293 0 "COc2(c(N)ccc(c1(ccc(N)c(OC)c1))c2)"
"CPD0-1480" "L-tryptophanhydroxamate" ["α-amino-N-hydroxy-1H-Indole-3-propanamide"] "C11H14N3O2" 220.25 1 "c1(ccc2(c(c1)c(c[nH]2)C[C@@H](C(NO)=O)[NH3+]))"
"CPD0-1481" "amiclenomycin" [] "C12H17O2" 193.265 -1 "C[C@@H]1(\C=C/[C@H](CC[C@H](C)C(=O)[O-])\C=C/1)"
"CPD0-1482" "S-adenosyl-L-ethionine" [] "C16H25N6O5S" 413.471 1 "CC[S+](C[C@@H]3([C@@H](O)[C@@H](O)[C@H](n2(c1(ncnc(N)c1nc2)))O3))CC[C@@H](C([O-])=O)[NH3+]"
"CPD0-1483" "8-keto-7-aminoperlagonate" ["8-keto-7-aminoperlagonic acid"] "C9H14NO3" 184.214 -1 "CC(C(CCCCCC(=O)[O-])=N)=O"
"CPD0-1484" "S-adenosyl-L-(2 hydroxyl-4-methylthio)butanoate" ["S-adenosyl-L-(2 hydroxyl-4-methylthio)butyric acid", "S-adenosyl-L-(2 hydroxyl-4-methylthio)butyrate"] "C15H21N5O6S" 399.421 0 "C[S+](CCC(C(=O)[O-])O)C[C@H]3(O[C@@H](n2(cnc1(c(N)ncnc12)))[C@H](O)[C@H](O)3)"
"CPD0-1485" "7,8-diketopelargonate" ["7,8-diketopelargonic acid"] "C9H13O4" 185.199 -1 "CC(C(CCCCCC(=O)[O-])=O)=O"
"CPD0-1486" "rCdRP" ["reduced-1-[(2-carboxyphenyl)amino]-1-deoxyribulose 5-phosphate,"] "C12H15NO9P" 348.226 -3 "C(OP([O-])([O-])=O)C(O)C(O)C(O)CNc1(c(C(=O)[O-])cccc1)"
"CPD0-1487" "5-fluoroanthranilate" ["5-fluoroanthranilic acid"] "C7H5NO2F" 154.12 -1 "C(=O)([O-])c1(cc(F)ccc(N)1)"
"CPD0-1488" "5-methylanthranilate" ["5 - methylanthranilic acid"] "C8H8NO2" 150.157 -1 "Cc1(cc(C(=O)[O-])c(N)cc1)"
"CPD0-1489" "4-methylanthranilate" ["4 - methylanthranilic acid"] "C8H8NO2" 150.157 -1 "Cc1(cc(N)c(C(=O)[O-])cc1)"
"CPD0-1490" "3-methylanthranilate" ["3 -methylanthranilic acid"] "C8H8NO2" 150.157 -1 "Cc1(cccc(C(=O)[O-])c(N)1)"
"CPD0-1491" "3-amino-1,2,4-triazole" ["Amitrol", "Amitrole", "aminotriazole"] "C2H4N4" 84.08 0 "c1([nH]nc(N)n1)"
"CPD0-1492" "ribavirin-5'-monophosphate" [] "C8H11N4O8P" 322.171 -2 "C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)n2(nc(C(=O)N)nc2))"
"CPD0-1493" "3-deaza-GMP" [] "C11H14N4O8P" 361.227 -1 "C(OP(=O)([O-])O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)c2)))[C@H](O)[C@H](O)3)"
"CPD0-1496" "sodium arsenite" [] "O2NaAs" 129.91 0 "[As]([O-])=O.[Na+]"
"CPD0-1498" "N-amino DAP" [] "C7H14N3O4" 204.205 -1 "C(CC([NH3+])C(=O)[O-])CC(NN)C(=O)[O-]"
"CPD0-1499" "N-hydroxy DAP" [] "C7H13N2O5" 205.19 -1 "C(CC([NH3+])C(=O)[O-])CC(NO)C(=O)[O-]"
"CPD0-1500" "4-methylene diaminopimelate" [] "C8H14N2O4" 202.21 0 "C=C(CC([NH3+])C(=O)[O-])CC([NH3+])C(=O)[O-]"
"CPD0-1501" "(2S,3R,6S)-3-fluoro-2,6-diaminopimelate" ["(2S,3R,6S)-3-fluoro-2,6-diaminopimelic acid"] "C7H13N2O4F" 208.189 0 "C(=O)([O-])[C@@H]([NH3+])CC[C@@H](F)[C@@H]([NH3+])C(=O)[O-]"
"CPD0-1502" "3-chlorodiaminopimelate" ["3-chlorodiaminopimelic acid"] "C7H13N2O4Cl" 224.644 0 "C(=O)([O-])[C@@H]([NH3+])CC[C@@H](Cl)[C@@H]([NH3+])C(=O)[O-]"
"CPD0-1506" "ketodeoxyheptonate" [] "C7H11O8" 223.159 -1 "C(=O)([O-])C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)O"
"CPD0-1507" "O-methylserine" ["3-methoxyalanine", "serine, o-methyl-", "O-methyl-DL-serine"] "C4H9NO3" 119.12 0 "COCC(C(=O)[O-])[NH3+]"
"CPD0-1508" "5-iodo-2'-dUMP" [] "C9H10N2O8PI" 432.065 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H](C[C@H](n1(cc(I)c(=O)[nH]c1=O))O2)O)"
"CPD0-1512" "N-acetyl-D-glucosamino-1,5-lactone" ["2-(acetylamino)-2-deoxy-D-gluconic acid delta-lactone", "2-acetamido-2-deoxy-1,5-gluconolactone", "2-acetamido-2-deoxy-D-glucono-(1,5)-lactone", "2-acetamido-2-deoxy-D-glucono-(1->5)-lactone", "2-acetamido-2-deoxy-D-glucono-1,5-lactone", "2-acetamido-2-deoxy-D-glucono-delta-lactone", "2-acetamido-2-deoxy-D-gluconolactone", "CD 80110", "CD-80110", "N-acetylglucosaminolactone", "N-acetylglucosamino-1,5-lactone"] "C8H13NO6" 219.194 0 "CC(=O)N[C@H]1(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)1)"
"CPD0-1520" "muramate" ["muramic acid", "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose", "2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose", "3-O-α-carboxyethyl-D-glucosamine"] "C9H17NO7" 251.236 0 "C[C@@H](O[C@@H]1([C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)O))C(=O)[O-]"
"CPD0-1524" "α-oxo-1-carboxy-4-tetrahydrothiopyranpropanoate S-oxide" ["α-oxo-1-carboxy-4-tetrahydrothiopyranpropanoic acid S-oxide"] "C9H10O6S" 246.234 -2 "C1(S(=O)CCC(CC(=O)C(=O)[O-])(C([O-])=O)C1)"
"CPD0-1525" "α-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide" ["α-oxo-1-carboxy-5,6-dihydrothiopyranpropanoic acid S-oxide"] "C9H8O6S" 244.219 -2 "C1(\S(=O)CCC(CC(=O)C(=O)[O-])(C([O-])=O)\C=1)"
"CPD0-1530" "(2R,3R,6S)-3-fluoro-2,6-diaminopimelate" [] "C7H13N2O4F" 208.189 0 "C(C[C@H]([NH3+])C(=O)[O-])[C@@H](F)[C@H]([NH3+])C(=O)[O-]"
"CPD0-1532" "(2S,3S,6S)-3-fluoro-2,6-diaminopimelate" [] "C7H13N2O4F" 208.189 0 "C(C[C@H]([NH3+])C([O-])=O)[C@H](F)[C@@H]([NH3+])C(=O)[O-]"
"CPD0-1533" "(2R,3S,6S)-3-fluoro-2,6-diaminopimelate" [] "C7H13N2O4F" 208.189 0 "C(C[C@H]([NH3+])C(=O)[O-])[C@H](F)[C@H]([NH3+])C(=O)[O-]"
"CPD0-1535" "(2S,3R,6S)-2,6-diamino-3-hydroxydiaminopimelate" [] "C7H14N2O5" 206.198 0 "C([O-])(=O)[C@@H]([NH3+])CCC(O)[C@H]([NH3+])C([O-])=O"
"CPD0-1536" "(2R,3S,6S)-2,6-diamino-3-hydroxy-diaminopimelate" [] "C7H14N2O5" 206.198 0 "C(=O)([O-])[C@@H]([NH3+])CC[C@H](O)[C@@H]([NH3+])C(=O)[O-]"
"CPD0-1537" "2-(4-amino-4-carboxybutyl)aziridine-2-carboxylate" ["2-(4-amino-4-carboxybutyl)aziridine-2-carboxylic acid", "aziridino-DAP"] "C8H13N2O4" 201.202 -1 "C(C[C@@H](C(=O)[O-])[NH3+])C[C@@]1(C(=O)[O-])(CN1)"
"CPD0-1540" "3-sulfamoylalanine" ["L-2-amino-2-carboxyethane-sulfonamide"] "C3H8N2O4S" 168.167 0 "C(C(C(=O)[O-])[NH3+])S(N)(=O)=O"
"CPD0-1541" "5-diazo-4-oxo-norvaline" [] "C5H8N3O3" 158.136 1 "C(=O)([O-])C([NH3+])CC(=O)C=[N+]=N"
"CPD0-1544" "7-methyl-L-tryptophan" [] "C12H14N2O2" 218.255 0 "Cc1(cccc2(c1[nH]cc(C[C@H]([NH3+])C(=O)[O-])2))"
"CPD0-1545" "penem CGP31608" [] "C9H12N2O4S" 244.265 0 "CC(O)C1(C(=O)N2(C(/C(=O)[O-])=C(C[NH3+])/SC12))"
"CPD0-1546" "iodinated Bolton and Hunter derivative of ampicillin" [] "C25H25N3O6SI" 622.453 -1 "CC4(C)([C@H](C(=O)[O-])N3(C([C@@H](NC([C@@H](c1(ccccc1))NC(=O)CCc2(ccc(O)c(I)c2))=O)[C@H]3S4)=O))"
"CPD0-1551" "DL-glyceraldehyde" [] "C3H6O3" 90.079 0 "C(=O)C(O)CO"
"CPD0-1552" "3'-O-(4-benzoyl)-benzoic-adenosine 5'-triphosphate" ["Bz₂ATP"] "C24H20N5O15P3" 711.368 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]5(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OC(c4(ccc(C(=O)c3(ccccc3))cc4))=O)5)"
"CPD0-1554" "3-propylphosphoenolpyruvate" [] "C6H8O6P" 207.099 -3 "CCC/C=C(C([O-])=O)/OP([O-])([O-])=O"
"CPD0-1555" "3-methylphosphoenolpyruvate" ["phosphoenol-2-oxobutyrate"] "C4H4O6P" 179.046 -3 "C\C=C(C([O-])=O)/OP([O-])([O-])=O"
"CPD0-1557" "L-dihydrophenylalanine" ["Dihydrophenylalanine", "L-3-(2,5-Cyclohexadienyl)alanine", "1,4-Cyclohexadiene-1-propanoic acid, alpha-amino-, (S)-"] "C9H13NO2" 167.207 0 "C(=O)(O)C(N)CC1(\C=C/C\C=C/1)"
"CPD0-1558" "β-2-thienyl-D,L-Alanine" [] "C7H9NO2S" 171.214 0 "c1(sc(CC(C(=O)[O-])[NH3+])cc1)"
"CPD0-1561" "selenocysteine" ["3-selenyl-alanine", "D,L-selenocysteine", "selenium-cystine"] "C3H7NO2Se" 168.054 0 "C([SeH])C([NH3+])C([O-])=O"
"CPD0-1562" "DL-selenocystine" ["3,3'-diselenodialanine", "Selenocystine", "3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)"] "C6H12N2O4Se2" 334.092 0 "C(C(C(=O)[O-])[NH3+])[Se][Se]CC(C(=O)[O-])[NH3+]"
"CPD0-1563" "D-cystathionine" [] "C7H14N2O4S" 222.259 0 "C([C@H](C([O-])=O)[NH3+])SCC[C@@H]([NH3+])C(=O)[O-]"
"CPD0-1564" "D-cystine" [] "C6H12N2O4S2" 240.292 0 "C([C@H](C(=O)[O-])[NH3+])SSC[C@H](C([O-])=O)[NH3+]"
"CPD0-1565" "S-benzyl-D-cysteine" [] "C10H13NO2S" 211.278 0 "C(c1(ccccc1))SC[C@H](C([O-])=O)[NH3+]"
"CPD0-1566" "S-phenyl-D-cysteine" [] "C9H11NO2S" 197.251 0 "c1(ccc(cc1)SC[C@H](C([O-])=O)[NH3+])"
"CPD0-1567" "sn-butyl-D-cysteine" [] "C7H15NO2S" 177.261 0 "CCCCSC[C@H](C([O-])=O)[NH3+]"
"CPD0-1568" "S-propyl-D-cysteine" [] "C6H13NO2S" 163.234 0 "CCCSC[C@H](C([O-])=O)[NH3+]"
"CPD0-1570" "S-methyl-D-cysteine" [] "C4H9NO2S" 135.181 0 "CSC[C@H](C([O-])=O)[NH3+]"
"CPD0-1571" "L-thiazolidine-4-carboxylate" ["gamma-thioproline", "T4C"] "C4H6NO2S" 132.157 -1 "C1(SCNC(C(=O)[O-])1)"
"CPD0-1572" "L-tetrahydro-2-furoic acid" ["L-THFA"] "C5H7O3" 115.108 -1 "C(=O)([O-])C1(CCCO1)"
"CPD0-1574" "N10-formyl-2,4-diaminodideazafolate" ["DDF"] "C22H21N5O7" 467.437 -2 "C(N(c1(ccc(C(O)N[C@H](C([O-])=O)CCC(=O)[O-])cc1))C=O)c2(ccc3(c(c2)c(=O)[nH]c(N)n3))"
"CPD0-1575" "β-thiogardideazafolate" ["β-TGDDF", "N¹⁰-[5-'phosphoribosyl-1'-β-aminocarbonylmethyl-1-thioacetyl]-5,8-dideazafolate"] "C29H29N6O15PS" 764.613 -4 "C(SCC(=O)N(Cc2(cc1(c(=O)[nH]c(N)nc1cc2)))c3(ccc(C(NC(C([O-])=O)CCC(=O)[O-])=O)cc3))C(=O)NC4(OC(OP([O-])(=O)[O-])C(O)C(O)4)"
"CPD0-1576" "N10-(bromoacetyl)-5,8-dideazafolate" [] "C23H20N5O7Br" 558.344 -2 "C(Br)C(=O)N(Cc2(ccc1(nc(N)[nH]c(=O)c1c2)))c3(ccc(cc3)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])"
"CPD0-1577" "penicillamine" ["2-amino-3-mercapto-3-methylbutyric acid", "3,3-dimethylcysteine", "β-mercaptovaline", "D,L-penicillamine", "DL-3-mercaptovaline"] "C5H11NO2S" 149.207 0 "CC(S)(C)C([NH3+])C(=O)[O-]"
"CPD0-1578" "1,2-diaminopropanoate" ["alaninamide", "1,2-diaminopropionic acid", "1,2-diaminopropionate"] "C3H9N2O" 89.117 1 "CC([NH3+])C(=O)N"
"CPD0-1581" "trimethoprim" ["2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine", "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine", "Proloprim", "Trimpex"] "C14H18N4O3" 290.321 0 "COc2(cc(Cc1(cnc(N)nc(N)1))cc(c(OC)2)OC)"
"CPD0-1583" "pyrimethamine" [] "C12H14N4Cl" 249.722 1 "CCc2([nH+]c(N)nc(N)c(c1(ccc(Cl)cc1))2)"
"CPD0-1584" "2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine" [] "C23H32N4O3" 412.531 0 "CCc3(c(OCCCOc2(c(C1(CCC(C(C)=O)CC1))cccc2))c(N)nc(N)n3)"
"CPD0-1585" "2,4-diamino-6-ethyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine" [] "C16H19N4O2F3" 356.347 0 "CCc2(c(OCCCOc1(c(C(F)(F)F)cccc1))c(N)nc(N)n2)"
"CPD0-1586" "2,4-diamino-6-methyl-5,3'-(3-nitrophenoxy)prop-1'-yloxypyrimidine" [] "C14H19N5O4" 321.335 2 "Cc2(c(OCCCOc1(cc([N+](=O)[O-])ccc1))c([NH3+])nc([NH3+])n2)"
"CPD0-1587" "2,4-diamino-6-methyl-5,3'-(2-trifluoromethylphenoxy)prop-1'-yloxypyrimidine" [] "C15H17N4O2F3" 342.32 0 "Cc2(c(OCCCOc1(c(C(F)(F)F)cccc1))c(N)nc(N)n2)"
"CPD0-1588" "2,4-diamino-6-methyl-5,3'-(3-trifluoromethylphenoxy)prop-1'-yloxypyrimidine" [] "C15H17N4O2F3" 342.32 0 "Cc2(c(OCCCOc1(cc(C(F)(F)F)ccc1))c(N)nc(N)n2)"
"CPD0-1589" "calcium chloride" ["calcium dichloride"] "CaCl2" 110.986 0 null
"CPD0-1590" "1-(p-butylphenyl)-2,2-dimethyl-4,6-diamino-1,2-dihydro-s-triazine" [] "C15H23N5" 273.38 0 "CCCCc2(ccc(N1(C(C)(C)\N=C(N)/N=C(N)\1))cc2)"
"CPD0-1591" "5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine" [] "C19H20N4O2" 336.393 0 "COc3(c(OCc1(ccccc1))cc(Cc2(c(N)nc(N)nc2))cc3)"
"CPD0-1592" "barium chloride" ["BaCl2"] "BaCl2" 208.246 0 null
"CPD0-1594" "2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine" [] "C16H20N5O4F3S" 435.42 0 "CCc2(c(OCCCOc1(c(C(F)(F)F)cc(S(=O)(=O)N)cc1))c(N)nc(N)n2)"
"CPD0-1596" "10-formyl-tetrahydropteroate" [] "C15H15N6O4" 343.321 -1 "C1([C@@H](Nc2(c(=O)[nH]c(N)nc(N1)2))CN(C=O)c3(ccc(C(=O)[O-])cc3))"
"CPD0-1598" "moiramide B" [] "C25H31N3O5" 453.537 0 "C/C=C/C=C/C(=O)N[C@H](c1(ccccc1))CC(=O)N[C@@H](C(C)C)C(=O)[C@@H]2(C(=O)NC(=O)[C@@H](C)2)"
"CPD0-1601" "6-azauridine diphosphate" [] "C8H10N3O12P2" 402.127 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ncc(=O)[nH]c1=O))O2)O)O)"
"CPD0-1604" "2-hydroxy-3-butynoate" ["2-hydroxy-3-butynoic acid ethyl ester"] "C6H8O3" 128.127 0 "C#CC(O)C(=O)OCC"
"CPD0-1605" "4-deoxypyridoxine" ["4-deoxypyridoxol"] "C8H11NO2" 153.18 0 "Cc1(c(CO)cnc(C)c(O)1)"
"CPD0-1606" "fusidic acid" ["fusidate", "fusidine", "ramycin", "fusidin"] "C31H47O6" 515.709 -1 "CC(C)=CCCC(\C([O-])=O)=C3([C@@H]4(C[C@@H](O)[C@@H]2([C@](C)(CC[C@H]1([C@H](C)[C@H](O)CC[C@@](C)12))[C@@](C)(C[C@H](OC(=O)C)3)4)))"
"CPD0-1607" "isopropyl 6-O-acetyl-β-D-thiogalactopyranoside" [] "C11H20O6S" 280.335 0 "CC(C)SC1(OC(COC(C)=O)C(O)C(O)C(O)1)"
"CPD0-1608" "manganese(II) sulfate" ["MnSO₄", "manganous sulfate"] "Mn(SO4)" 150.996 0 null
"CPD0-1609" "1,10-phenanthroline N10-oxide" [] "C12H8N2O" 196.208 0 "c1(ccc2(c(n1)c3(c(cc2)cccn(=O)3)))"
"CPD0-1610" "NaCN" ["Sodium Cyanide", "cyanide salts"] "CNNa" 49.007 0 "[C-]#N.[Na+]"
"CPD0-1612" "4-deoxy-D-glucarate" [] "C6H8O7" 192.125 -2 "C(=O)([C@H](O)[C@@H](O)C[C@H](O)C(=O)[O-])[O-]"
"CPD0-1613" "xylarohydroxamate" [] "C5H8NO7" 194.121 -1 "C(=O)(NO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"CPD0-1614" "2-methylaspartate" ["α-methyl-DL-aspartate"] "C5H8NO4" 146.122 -1 "CC(C(=O)[O-])([NH3+])CC(=O)[O-]"
"CPD0-1615" "2-amino-3-phosphonopropanoate" ["DL-2-amino-3-phosphonopropanoate", "3-phosphonoalanine", "phosphonoalanine", "2-amino-3-phosphonopropionate"] "C3H7NO5P" 168.066 -1 "C([O-])(=O)C([NH3+])CP([O-])(O)=O"
"CPD0-1616" "S-2,3-dicarboxyaziridine" [] "C4H5NO4" 131.088 0 "C1(C(=O)O)(C(C(=O)O)N1)"
"CPD0-1617" "N-(phosphonacetyl)-L-aspartate" [] "C6H7NO8P" 252.097 -3 "C(N[C@H](C([O-])=O)CC(=O)[O-])(=O)CP(O)(=O)[O-]"
"CPD0-1618" "aurovertin B" [] "C25H32O8" 460.523 0 "CC[C@H]1(O[C@@]2(C)([C@@H](O)[C@@H](O[C@@]1(C)C(OC(=O)C)2)/C=C/C=C/C=C/C3(/OC(=O)/C=C(C(/C)=3)/OC)))"
"CPD0-1620" "efrapeptin F" [] "C82H141N18O16" 1635.127 1 "CC[C@@](C)(C(N[C@@H](CC(C)C)CN1(CCC[N+]2(CCCC1=2)))=O)NC([C@H](CC(C)C)NC([C@H](C)NC(C(C)(C)NC([C@@H]5(CCCCN(C(C(C)(C)NC(C(C)(C)NC(CNC(CCNC([C@H](CC(C)C)NC(C(C)(C)NC(C(C)(C)NC([C@@H]4(CCCCN(C(C(C)(C)NC([C@@H]3(CCCCN(C(C)=O)3))=O)=O)4))=O)=O)=O)=O)=O)=O)=O)=O)5))=O)=O)=O)=O"
"CPD0-1624" "fluoroaluminate" ["Tetrafluoroaluminate anion"] "F4Al" 102.974 -1 "[Al-](F)(F)(F)F"
"CPD0-1625" "methylene blue" ["basic blue 9", "methylene blue anhydrous"] "C16H18N3S" 284.398 1 "C[N+](C)=c3(ccc2(\c(Sc1(cc(N(C)C)ccc1\N=2))c3))"
"CPD0-1626" "acetazolamide" [] "C4H6N4O3S2" 222.236 0 "CC(=O)Nc1(nnc(S(=O)(=O)N)s1)"
"CPD0-1627" "6-diazo-5-oxo-L-norleucine" ["6-diazo-5-oxo-norleucine", "DON", "diazooxonorleucine", "6-diazo-5-oxonorleucine"] "C6H9N3O3" 171.155 0 "C(C(=O)CC[C@@H](C(=O)[O-])[NH3+])=[N+]=[N-]"
"CPD0-1629" "digitonin" ["digitin"] "C56H92O29" 1229.325 0 "C[C@@H]1(CC[C@@]2(OC1)(O[C@@H]3([C@H]([C@H](C)2)[C@]4(C)([C@@H]([C@H](O)3)[C@H]5([C@H](CC4)[C@]%11(C)([C@@H](CC5)C[C@@H](O[C@H]%10([C@H](O)[C@@H](O)[C@@H](O[C@@H]9(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6(OC[C@@H](O)[C@H](O)[C@@H](O)6))[C@@H](O[C@@H]8(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O)8))9))[C@@H](CO)O%10))[C@H](O)C%11))))))"
"CPD0-1630" "ADP-diglyceride" [] null null -2 "C(OC([R1])=O)[C@@H](OC([R2])=O)COP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-]"
"CPD0-1631" "A9145C" [] "C15H22N7O5" 380.383 1 "c3(nc(N)c2(ncn(C1(OC(\C(O)C(O)1)=C/C(CCC(C(=O)[O-])[NH3+])[NH3+]))c2n3))"
"CPD0-1633" "hydroxyquinoline N oxide" [] "C9H7NO2" 161.16 0 "c2(cc(O)c1(n(=O)cccc1c2))"
"CPD0-1634" "MgATP^2-" [] "Mg(C10P3N5H12O13)" 527.45703 0 null
"CPD0-1635" "formycin 5'-PO4" [] "C10H12N5O7P" 345.208 -2 "C(OP([O-])(=O)[O-])C3(C(O)C(O)C(c2(n[nH]c1(c(N)ncnc12)))O3)"
"CPD0-1636" "trifluoroalanine" [] "C3H3NO2F3" 142.057 -1 "C(=O)([O-])C(N)C(F)(F)F"
"CPD0-1641" "N-α-acetyl-DL-norvaline" [] "C7H13NO3" 159.185 0 "CCCC(C(O)=O)NC(=O)C"
"CPD0-1642" "2-nitro-5-thiocyanobenzoate" ["2-Nitro-5-thiocyanobenzoic acid"] "C8H3N2O4S" 223.183 -1 "C(#N)Sc1(cc(C(=O)[O-])c([N+]([O-])=O)cc1)"
"CPD0-1643" "N-acetyl-α-D-muramate 1-phosphate" ["N-acetylmuramic acid 1-phosphate", "N-acetylmuraminate 1-phosphate"] "C11H17NO11P" 370.229 -3 "C[C@@H](O[C@@H]1([C@@H](NC(=O)C)[C@H](O[C@H](CO)[C@H]1O)OP([O-])(=O)[O-]))C(=O)[O-]"
"CPD0-1646" "α-D-galactosamine-1-phosphate" ["Galn-1-P", "2-amino-2-deoxy-1-O-phosphono-D-galactopyranose"] "C6H13NO8P" 258.144 -1 "C([C@@H]1([C@@H]([C@@H]([C@H]([C@@H](OP(=O)([O-])[O-])O1)[NH3+])O)O))O"
"CPD0-1647" "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-octonic acid"] "C8H15NO6" 221.21 0 "C([NH3+])[C@@H](O)[C@H]1(O[C@H](C([O-])=O)C[C@@H](O)[C@@H](O)1)"
"CPD0-1650" "2-amino-3-(phosphomethylphosphinyl)propanoate" ["2-amino-4-[(phosphonomethyl)hydroxy-phosphinyl]butanoate"] "C4H9NO7P2" 245.065 -2 "C(P(=O)(CP(=O)(O)[O-])[O-])C(C(=O)[O-])[NH3+]"
"CPD0-1651" "MgADP" [] "Mg(C10P2N5H12O10)" 448.485 0 null
"CPD0-1652" "4-methylpyrazole" ["Antizol", "4-Methylpyrazol", "4-methyl-1H-pyrazole"] "C4H6N2" 82.105 0 "Cc1(cn[nH]c1)"
"CPD0-1653" "N(6)-methylformycin A" [] "C11H15N5O4" 281.271 0 "Cn3(cnc1(c(nnc1[C@H]2(O[C@@H](CO)[C@H](O)[C@H](O)2))c(N)3))"
"CPD0-1655" "mannonic amide" ["D-Mannonic amide", "D-Mannonamide"] "C6H13NO6" 195.172 0 "C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(N)=O"
"CPD0-1656" "glucuronamide" ["D-glucuronic amide", "Guronamin", "D-Glucuronic acid amide", "2,3,4,5-tetrahydroxy-6-oxo-hexanamide"] "C6H11NO6" 193.156 0 "C(=O)(N)[C@H]1(O[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"CPD0-1659" "α-allenylagmatine" ["AA"] "C8H16N4" 168.241 0 "C=C=CC(CCCNC(N)=N)N"
"CPD0-1660" "α-ethynylagmatine" ["EA"] "C7H14N4" 154.214 0 "C#CC(N)CCCNC(N)=N"
"CPD0-1661" "α-monofluoromethylagmatine" ["FMA"] "C6H15N4F" 162.21 0 "C(NC(N)=N)CCC(CF)N"
"CPD0-1662" "α-monofluoromethylarginine" ["MFMA"] "C7H15N4O2F" 206.219 0 "C(NC(N)=N)CCC(CF)(N)C(=O)O"
"CPD0-1663" "α-difluoromethylarginine" ["DFMA"] "C7H14N4O2F2" 224.21 0 "C(NC(N)=[NH2+])CCC(C(F)F)(N)C([O-])=O"
"CPD0-1664" "(E)-α-monofluoromethyldehydroarginine" ["delta-MFMA", "(E)-α-monofluoromethyl-3,4-dehydroarginine"] "C7H14N4O2F" 205.212 1 "C(NC(N)=[NH2+])/C=C/[C@](CF)([NH3+])C(=O)[O-]"
"CPD0-1666" "methyl-D-glucoside" [] "C7H14O6" 194.184 0 "COC1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1)"
"CPD0-1667" "phenyl-β-D-glucoside" [] "C12H16O6" 256.255 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc1(ccccc1))O2)"
"CPD0-1668" "phenyl-α-D-glucoside" [] "C12H16O6" 256.255 0 "C(O)[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1(ccccc1))O2)"
"CPD0-1669" "β -methyl maltoside" [] "C13H24O11" 356.326 0 "CO[C@@H]1(O[C@H](CO)C([C@H](O)[C@@H](O)1)OC2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))"
"CPD0-1673" "carboxymethyl-CoA" ["carboxymethyl-coenzyme A", "s-(carboxymethyl)-coenzyme A"] "C23H33N7O18P3S" 820.531 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSCC([O-])=O)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-1675" "butyrylcholine" [] "C9H20NO2" 174.262 1 "CCCC(=O)OCC[N+](C)(C)C"
"CPD0-1676" "tetramethylammonium hydroxide" ["TMAH"] "(HO)(C4NH12)" 91.15199 0 null
"CPD0-1678" "trimethylacetaldehyde" [] "C5H10O" 86.133 0 "CC(C=O)(C)C"
"CPD0-1681" "(3S)-3-(1-carboxylatoethenoxy)cyclohepta-1,6-diene-1-carboxylate" ["cycloheptadienyl compound"] "C11H10O5" 222.197 -2 "C=C(C(=O)[O-])O[C@@H]1(/C=C(\C=C/CC1)/C(=O)[O-])"
"CPD0-1682" "dioxane" [] "C4H8O2" 88.106 0 "C1(OCCOC1)"
"CPD0-1683" "phosphoenol-2-oxobutanoate" ["phosphoenol-2-oxobutyrate"] "C4H6O6P" 181.062 -3 "CCC(OP([O-])([O-])=O)C([O-])=O"
"CPD0-1684" "N¹, N¹²-bis(ethyl)spermine" ["BESPM"] "C14H38N4" 262.481 4 "CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CC"
"CPD0-1685" "N¹, N⁸-bis(ethyl)spermidine" ["BESPD"] "C13H28N3O2" 258.383 1 "CCC(=O)NCCCC[NH2+]CCCNC(=O)CC"
"CPD0-1686" "stigmatellin" ["stigmatellin A"] "C30H42O7" 514.658 0 "C/C=C(C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC2(\Oc1(c(c(cc(c1C(C(/C)=2)=O)OC)OC)O)))OC)OC"
"CPD0-1689" "3-undecyl-2-hydroxyl-1,4-naphthoquinone" ["UHNQ"] "C22H30O2" 326.478 0 "CCCCCCCCCCCc1(c(C)c(c2(c(c(=O)1)cccc2))=O)"
"CPD0-1690" "L-indospicine" [] "C7H16N3O2" 174.222 1 "C(N)(=[NH2+])CCCC[C@H]([NH3+])C(=O)[O-]"
"CPD0-1691" "O-[L-norvalyl-5]-isourea" ["5-(aminoiminomethoxy)-L-norvaline"] "C6H14N3O3" 176.195 1 "C(OC(N)=[NH2+])CC[C@H]([NH3+])C(=O)[O-]"
"CPD0-1692" "sulfometuron methyl" [] "C15H15N4O5S" 363.367 -1 "Cc2(cc(C)nc(NC(=O)[N-]S(c1(ccccc(C(OC)=O)1))(=O)=O)n2)"
"CPD0-1693" "iron(III) chloride" ["FeCl3", "iron trichloride", "ferric chloride"] "FeCl3" 162.206 0 null
"CPD0-1694" "iron dichloride" ["FeCl₂", "ferrous chloride"] "FeCl2" 126.753 0 "Cl[Fe]Cl"
"CPD0-1695" "cobalt chloride" ["CoCl2", "cobalt dichloride", "cobalt muriate", "cobaltous chloride", "cobaltous chloride anhydrous", "dichlorocobalt"] "CoCl2" 129.836 0 null
"CPD0-1696" "nickel sulfate" ["NiSO4", "nickel sulphate"] "Ni(SO4)" 154.758 0 null
"CPD0-1699" "6-carboxy-5,6,7,8-tetrahydropterin" ["6-carboxytetrahydropterin"] "C7H8N5O3" 210.172 -1 "C1(Nc2(nc(N)[nH]c(=O)c(NC1C(=O)[O-])2))"
"CPD0-1700" "dehydrolysine" ["4,5-trans-dehydrolysine"] "C6H12N2O2" 144.173 0 "C(N)/C=C/CC(N)C(=O)O"
"CPD0-1701" "aminoethylserine" [] "C5H12N2O3" 148.161 0 "C(N)COCC(N)C(O)=O"
"CPD0-1708" "5-chloro-2-propyl-3-[2''-(1H-tetrazol-5-ylmethyl)-[1,1',4',1'']terphenyl-4-yl]-3H-imidazo[4,5-b]pyridine" [] "C29H23N7Cl" 505.001 -1 "CCCc2(nc1(ccc(Cl)nc1n2c3(ccc(cc3)c4(ccc(cc4)c5(ccccc5Cc6([n-]nnn6))))))"
"CPD0-1711" "5-(chloromercuri)cytidine" [] "C9H12N3O5ClHg" 478.254 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(cc([Hg]Cl)c(N)nc(=O)1))O2)O)O)"
"CPD0-1712" "5-mercuriocytidine" [] "C9H12N3O5Hg" 442.801 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(cc([Hg])c(N)nc(=O)1))O2)O)O)"
"CPD0-1716" "2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one" [] "C9H13N5O2" 223.234 0 "CC1(C)(C(/CO)=N\c2(c(N1)nc(N)nc(O)2))"
"CPD0-1717" "2-amino-6-carboxamido-7,8-dihydropteridin-4-one" [] "C7H8N6O2" 208.179 0 "C(N)(=O)C1(\CNc2(c(/N=1)c(O)nc(N)n2))"
"CPD0-1718" "7,8-dihydropterin" ["dihydropterin", "H2-pterin"] "C6H7N5O" 165.154 0 "C1(\CNc2(c(\N=1)c(=O)[nH]c(N)n2))"
"CPD0-1719" "TsaD degradation products" ["YgjD degradation products"] null null 0 null
"CPD0-1720" "2-dimethylbutanoyl-S-methyl-mercaptopropanoate" ["DMB-S-MMP", "dimethylbutyryl-S-methyl mercaptopropionate"] "C10H18O3S" 218.31 0 "CCC(C)(C)C(=O)SCCC(=O)OC"
"CPD0-1759" "sn-1,2-di(2-propylpentanoyl)glycerol" ["di(2-propylC₅)"] "C19H36O5" 344.49 0 "CCCC(CCC)C(=O)OC[C@@H](OC(C(CCC)CCC)=O)CO"
"CPD0-1760" "1,2-dioctanoyl-1,2,4-butanetriol" ["diC₈-butanetriol"] "C20H38O5" 358.517 0 "CCCCCCCC(=O)OCC(OC(CCCCCCC)=O)CCO"
"CPD0-1761" "1,2-dioctanoyl-1,2,6-hexanetriol" ["diC₈-hexanetriol"] "C22H42O5" 386.571 0 "CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)CCCCO"
"CPD0-1762" "1,2-dioctanoyl-1,2,3-butanetriol" ["3-methyl-diC₈"] "C20H38O5" 358.517 0 "CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(O)C"
"CPD0-1763" "1,2-dioctanoyl-3-methyl-1,2,3-butanetriol" ["3,3,-dimethyl-diC₈"] "C21H40O5" 372.544 0 "CCCCCCCC(=O)OCC(C(O)(C)C)OC(=O)CCCCCCC"
"CPD0-1807" "2,3-dioctanoylglyceramide" ["diC₈-glyceramide"] "C19H35NO5" 357.489 0 "CCCCCCCC(=O)OCC(C(N)=O)OC(CCCCCCC)=O"
"CPD0-1808" "1,2-dioctanoyl-1-amino-2,3-propanediol" ["diC₈ 1-amide"] "C19H37NO4" 343.506 0 "CCCCCCCC(=O)NCC(CO)OC(=O)CCCCCCC"
"CPD0-1809" "1,2-di-S-octyl-1,2-dimercapto-3-propanol" ["diC₈ thioether"] "C19H40OS2" 348.644 0 "CCCCCCCCSCC(CO)SCCCCCCCC"
"CPD0-181" "N⁵-carboxyaminoimidazole ribonucleotide" ["5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole", "5-phosphoribosyl-5-carboxyaminoimidazole", "N⁵-CAIR"] "C9H11N3O9P" 336.174 -3 "c1(ncn(c1NC([O-])=O)[C@@H]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)2))"
"CPD0-1810" "1,2-di-O-octylglycerol" ["diC₈ ether"] "C19H40O3" 316.523 0 "CCCCCCCCOCC(OCCCCCCCC)CO"
"CPD0-1811" "1-monopalmitoylethylene glycol" ["mono-C₁₆-EG"] "C18H36O3" 300.481 0 "CCCCCCCCCCCCCCCC(=O)OCCO"
"CPD0-1812" "2-oleoylglycerol" ["2-mono-C_18:1", "2-monoolein", "2-monooleoylglycerol", "2-glyceryl monooleate", "1,3-dihydroxypropan-2-yl oleate", "2-(9Z)-octadecenoylglycerol"] "C21H40O4" 356.545 0 "CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO"
"CPD0-1815" "1,3-dioctanoylglycerol" ["1,3-diC₈"] "C18H34O5" 330.464 0 "CCCCCCCC(=O)OCC(O)OC(=O)CCCCCCC"
"CPD0-1816" "1,3-dioctanoyl-1,2,3-butanetriol" ["3-methyl-1,3-diC₈"] "C20H38O5" 358.517 0 "CCCCCCCCC(=O)OC(C(O)OC(=O)CCCCCCC)C"
"CPD0-1883" "5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine" [] "C15H19N7O9S" 473.417 -2 "C(OS([N-]C([C@@H](N)CCC(=O)[O-])=O)(=O)=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1884" "glutamyl-β-ketophosphonate-adenosine" [] "C16H22N6O9P" 473.358 -1 "C(OP(=O)([O-])CC([C@H](CCC(=O)[O-])[NH3+])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-1885" "2-hydroxyethyldisulfide" ["dithiodiglycol"] "C4H10O2S2" 154.242 0 "C(O)CSSCCO"
"CPD0-1888" "a bulgecin" [] null null 1 "CC(N[C@H]1([C@@H]([C@H]([C@@H](CO)O[C@H]1O[C@H]2(C[C@H](C([R])=O)[NH2+][C@@H](CO)2))OS(=O)(=O)O)O))=O"
"CPD0-1889" "desulfo-CoA" [] "C18H27N6O15P3" 660.364 -4 "CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD0-1891" "γ-Glu-Ala-Gly-CHO" [] "C10H17N3O5" 259.261 0 "CC(C(=O)NCC=O)NC(=O)CCC([NH3+])C([O-])=O"
"CPD0-1898" "UDP-α-D-fucopyranose" ["UDP-6-deoxy-α-D-galactose"] "C15H22N2O16P2" 548.29 -2 "C[C@@H]3([C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])O3)"
"CPD0-1899" "reduced 3-acetylpyridine adenine dinucleotide" ["AcNADH", "AcPyADH"] "C22H28N6O14P2" 662.442 -2 "CC(=O)C1(\C\C=C/N(/C=1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"CPD0-1900" "DL-p-phenylalanine" ["p-Fluorophenylalanine"] "C9H10NO2F" 183.182 0 "c1(cc(F)ccc1CC(N)C(=O)O)"
"CPD0-1901" "DL-o-phenylalanine" [] "C9H10NO2F" 183.182 0 "c1(ccc(F)c(c1)CC(N)C(=O)O)"
"CPD0-1906" "FMDP-L-leucine" ["3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-leucine", "FMDP-L-Leu"] "C14H23N3O6" 329.352 0 "CC(C)C[C@@H](C(=O)[O-])NC([C@H](CNC(/C=C/C(=O)OC)=O)[NH3+])=O"
"CPD0-1907" "L-lysyl-FMDP" ["L-lysyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine"] "C14H25N4O6" 345.375 1 "COC(/C=C/C(NC[C@@H](C(=O)[O-])NC([C@H](CCCC[NH3+])[NH3+])=O)=O)=O"
"CPD0-1908" "L-methionyl-FMDP" ["L-methionyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine"] "C13H21N3O6S" 347.385 0 "COC(/C=C/C(NC[C@@H](C(=O)[O-])NC([C@H](CCSC)[NH3+])=O)=O)=O"
"CPD0-1909" "L-norvalyl-FMDP" ["nva-FMDB", "norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid"] "C13H21N3O6" 315.325 0 "CCC[C@@H](C(=O)N[C@H](C([O-])=O)CNC(/C=C/C(=O)OC)=O)[NH3+]"
"CPD0-1910" "FMDP-L-phenylalanine" ["3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-phenylalanine", "FMDP-L-Phe"] "C17H21N3O6" 363.369 0 "COC(/C=C/C(NC[C@@H](C(N[C@H](C(=O)[O-])Cc1(ccccc1))=O)[NH3+])=O)=O"
"CPD0-1911" "FMDP-L-valine" ["L-valyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine"] "C13H21N3O6" 315.325 0 "CC(C)[C@@H](C(=O)[O-])NC([C@H](CNC(/C=C/C(=O)OC)=O)[NH3+])=O"
"CPD0-1913" "L-tyrosyl-FMDP" ["L-tyrosyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropanoate"] "C17H21N3O7" 379.369 0 "COC(/C=C/C(NC[C@@H](C(=O)[O-])NC([C@H](Cc1(ccc(cc1)O))[NH3+])=O)=O)=O"
"CPD0-1914" "glycylsarcosine" ["N-Glycylsarcosine", "Gly-Sar"] "C5H10N2O3" 146.146 0 "CN(C(=O)C[NH3+])CC(=O)[O-]"
"CPD0-1915" "L-lysyl-L-aminoxyalanine" ["Lys-aminoxyAla"] "C9H20N3O4" 234.275 1 "CC(ONC([C@H](CCCC[NH3+])[NH3+])=O)C(=O)[O-]"
"CPD0-1916" "L-alanyl-L-α-thiophenylglycine" [] "C11H14N2O3S" 254.303 0 "CC(C(NC(Sc1(ccccc1))C([O-])=O)=O)[NH3+]"
"CPD0-1918" "AsSb₂H₃O₆" [] "H3O6AsSb2" 417.462 0 "[As]1(O)(O[Sb](O)O[Sb](O)O1)"
"CPD0-1919" "Sb₃H₃O₆" [] "H3O6Sb3" 464.3 0 "O[Sb]1(O[Sb](O)O[Sb](O)O1)"
"CPD0-1920" "As₂SbH₃O₆" [] "H3O6As2Sb" 370.623 0 "[As]1(O)(O[Sb](O)O[As](O)O1)"
"CPD0-1921" "an N³-propylcytosine in DNA" [] null null -1 "CCC[n+]1(c(N)ccn(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))"
"CPD0-1922" "an N¹-propyladenine in DNA" [] null null -2 "CCCN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))=N)"
"CPD0-1923" "an N³-hydroxyethylcytosine in DNA" [] null null -1 "C(O)C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))N)"
"CPD0-1924" "an N³-hydroxypropylcytosine in DNA" [] null null -1 "C(O)CC[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))N)"
"CPD0-1925" "an N¹-hydroxyethyladenine in DNA" [] null null -2 "C(O)CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))=N)"
"CPD0-1926" "an N¹-hydroxypropyladenine in DNA" [] null null -2 "C(O)CCN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))=N)"
"CPD0-1927" "1,N⁶-ethenoadenine" ["1-N6-ethenoadenine", "1H-imidazo[2,1-i]purine", "ethenoadenine"] "C7H5N5" 159.15 0 "c3(cnc1(n(cnc2(nc[nH]c12))3))"
"CPD0-1929" "3-ethylcytosine" [] "C6H9N3O" 139.157 0 "CCn1(c(=O)nccc(N)1)"
"CPD0-1930" "N³-methylthymine" [] "C6H8N2O2" 140.141 0 "Cc1(c(=O)n(C)c(=O)[nH]c1)"
"CPD0-1931" "3,N⁴-ethenocytosine" ["epsilonC", "εC", "3,N(4)-ethenocytosine"] "C6H5N3O" 135.125 0 "c2(nc1(cc[nH]c(=O)n1c2))"
"CPD0-1932" "1-methylguanine" ["N1-methylguanine", "2-amino-1-methyl-1,9-dihydro-6H-purin-6-one"] "C6H7N5O" 165.154 0 "Cn2(c(N)nc1(nc[nH]c1c(=O)2))"
"CPD0-1936" "3-deoxy-D-glucose" [] "C6H12O5" 164.158 0 "C(O)[C@@H]1([C@@H](O)C[C@@H](O)C(O)O1)"
"CPD0-1937" "3-O-methyl-D-glucose" ["methylglucose", "3-methyl-glucose"] "C7H14O6" 194.184 0 "CO[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](O)C=O"
"CPD0-1938" "ethidium" ["ethidium cation", "homidium"] "C21H20N3" 314.409 1 "CC[n+]3(c1(c(ccc(N)c1)c4(c(c(c2(ccccc2))3)cc(N)cc4)))"
"CPD0-1939" "hoechst 33342" ["Hoe 33342", "2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole", "2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE", "2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole"] "C27H28N6O" 452.558 0 "CCOc1(ccc(cc1)c2(nc3(c([nH]2)cc(cc3)c4([nH]c5(cc(ccc(n4)5)N6(CCN(C)CC6))))))"
"CPD0-1940" "DL-methionine sulfone" ["2-amino-4-(methylsulfonyl)butanoic acid", "(S)-amino-4-(methylsulphonyl)butyric acid", "DL-2-amino-4-(methylsulfonyl)butanoic acid", "(2S)-2-amino-4-methylsulfonylbutanoic acid", "butanoic acid, 2-amino-4-(methylsulfonyl)-"] "C5H11NO4S" 181.206 0 "CS(=O)(CCC(N)C(=O)O)=O"
"CPD0-1941" "4-azaleucine" ["4-aza-DL-leucine"] "C5H12N2O2" 132.162 0 "C[NH+](C)CC(N)C([O-])=O"
"CPD0-1942" "(S)-2-aminobutanoate" ["L-α-amino-n-butyric acid", "(-)-2-aminobutyric acid", "L-2-aminobutyrate", "L-(+)-2-aminobutyric acid", "L-butyrine", "L-2-aminobutyric acid", "L-α-amino-n-butyrate", "L-α-aminobutyric acid", "L-α-aminobutyrate"] "C4H9NO2" 103.121 0 "CC[C@H]([NH3+])C(=O)[O-]"
"CPD0-1944" "L-alanyl-D-aspartate" ["L-Ala-D-Asp"] "C7H11N2O5" 203.174 -1 "C[C@H]([NH3+])C(N[C@H](CC(=O)[O-])C(=O)[O-])=O"
"CPD0-1945" "L-Ala-D-Gln" [] "C8H15N3O4" 217.224 0 "CC([NH3+])C(=O)NC(C(N)=O)CCC(=O)[O-]"
"CPD0-1946" "L-Ala-D-Met" [] "C8H16N2O3S" 220.286 0 "CC([NH3+])C(=O)NC(CCSC)C(=O)[O-]"
"CPD0-1950" "DL-norvaline" ["2-aminovalerate", "2-aminopentanoic acid", "2-aminovalerianic acid", "2-aminopentanoate", "2-aminovaleric acid", "DL-2-aminopentanoic acid", "α-DL-aminopentanoic acid", "DL-2-aminovaleric acid", "2-amino-pentanoic acid", "α-amino-N-valerate", "α-amino-N-valeric acid"] "C5H11NO2" 117.147 0 "CCCC(C(=O)[O-])[NH3+]"
"CPD0-1951" "3-mercapto-1,2-propanediol" ["alpha-monothioglycerol", "1-Thioglycerol"] "C3H8O2S" 108.155 0 "C(S)C(CO)O"
"CPD0-1952" "(R)-2-aminobutanoate" ["D-α-amino-N-butyrate", "D-2-aminobutyrate", "D-α-aminobutyric acid", "(R)-2-aminobutanoic acid", "D-(-)-2-aminobutyric acid", "D-2-aminobutyric acid", "D-2-aminobutanoate"] "C4H9NO2" 103.121 0 "CC[C@@H]([NH3+])C(=O)[O-]"
"CPD0-1953" "3-chloro-1,2-propanediol" [] "C3H7O2Cl" 110.54 0 "C(Cl)C(CO)O"
"CPD0-1957" "2-(1,3-dioxoisoindolin-2-yl)ethanesulfonate" ["1,3-dioxo-2-isoindolineethanesulfonic acid", "1,3-dioxo-2-isoindolineethanesulfonate"] "C10H8NO5S" 254.237 -1 "C(S(=O)(=O)[O-])CN1(C(=O)c2(c(C(=O)1)cccc2))"
"CPD0-1958" "3-(N-morpholino)propanesulfonate" ["3-(N-morpholino)propanesulfonic acid", "MOPS", "morpholinopropane sulfonic acid"] "C7H14NO4S" 208.252 -1 "C1(N(CCCS(=O)([O-])=O)CCOC1)"
"CPD0-1959" "methionine S-oxide" ["DL-methionine sulfoxide", "methionine sulfoxide"] "C5H11NO3S" 165.207 0 "CS(=O)CCC(C(=O)[O-])[NH3+]"
"CPD0-1961" "4-methylmorpholine N-oxide" [] "C5H12NO2" 118.155 1 "C[N+]1(O)(CCOCC1)"
"CPD0-1965" "Nα,Nε-diacetyl-lysyl-D-alanyl-D-alanine" ["Ac2-Lys-Ala-Ala", "Ac2-Lys-D-Ala-D-Ala", "diacetyl-lysyl-D-alanyl-D-alanine"] "C16H27N4O6" 371.412 -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@@H](NC(=O)C)CCCCNC(C)=O"
"CPD0-1966" "Nα,Nε-diacetyl-L-lysyl-D-alanyl-D-lactate" ["DiAc-L-Lys-D-Ala-D-Lac", "diacetyl-L-Lys-D-Ala-D-Lac", "diacetyl-L-lysyl-D-alanyl-D-lactate"] "C16H26N3O7" 372.397 -1 "C[C@@H](NC(=O)[C@@H](NC(=O)C)CCCCNC(=O)C)C(OC(C)C(=O)[O-])=O"
"CPD0-2009" "Mo⁶⁺" ["molybdenum(6+)", "MOLYBDENUM(VI) ION", "Molybdenum, ion (Mo(6+))"] "Mo" 95.94 6 "[Mo+6]"
"CPD0-2012" "α-picoline N-oxide" ["2-Picoline-N-oxide", "Picoline N-oxide", "2-Methylpyridine 1-oxide"] "C6H7NO" 109.127 0 "Cc1([n+]([O-])cccc1)"
"CPD0-2013" "adenosine-N-oxide" ["9-pentofuranosyl-9H-purin-6-amine 1-oxide", "2-(6-Amino-1-oxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol"] "C10H13N5O5" 283.243 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)C(N(O)\C=N/2)=N)))[C@H](O)[C@H](O)3)"
"CPD0-2015" "N-acetyl-L-methionine" ["N-acetylmethionine"] "C7H12NO3S" 190.237 -1 "CC(=O)N[C@@H](CCSC)C([O-])=O"
"CPD0-2017" "N-α-acetyl-arginine" [] "C8H16N4O3" 216.239 0 "CC(=O)NC(CCCNC(N)=N)C(=O)O"
"CPD0-2018" "5-methylcytosine" ["Cytosine, 5-methyl-", "2(1H)-Pyrimidinone, 4-amino-5-methyl-", "Cytosine, 5-methyl- (VAN)"] "C5H7N3O" 125.13 0 "Cc1(c(N)[nH]c(=O)nc1)"
"CPD0-2019" "2β-deoxy Kdo" [] "C8H14O7" 222.194 0 "C(O)[C@@H](O)C1(O[C@H](C(=O)O)C[C@@H](O)[C@@H](O)1)"
"CPD0-2020" "4-amino-2-trifluoromethyl 5-hydroxymethylpyrimidine pyrophosphate" ["CF3-HMP-PP"] "C6H5N3O7F3P2" 350.064 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])c1(c(N)nc(C(F)(F)F)nc1)"
"CPD0-2021" "bacimethrin pyrophosphate" ["MeO-HMP-PP", "4-amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate"] "C6H8N3O8P2" 312.092 -3 "COc1(ncc(COP(=O)([O-])OP(=O)([O-])[O-])c(N)n1)"
"CPD0-2022" "2'-methoxythiamine pyrophosphate" ["MeO-TPP"] "C12H16N4O8P2S" 438.288 -2 "Cc1(c(CCOP(=O)([O-])OP(=O)([O-])[O-])sc[n+]1Cc2(c(N)nc(OC)nc2))"
"CPD0-2023" "γ-thiomethyl glutamate" [] "C6H11NO4S" 193.217 0 "CSC(C(O)=O)CC(N)C(O)=O"
"CPD0-2026" "3'-deoxyadenosine 5'-monophosphate" ["3'-dAMP", "3'-deoxyadenosine 5'-phosphate"] "C10H12N5O6P" 329.208 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)C3)"
"CPD0-2028" "p-chlorophenylglyoxal" [] "C8H5O2Cl" 168.579 0 "C(=O)C(=O)c1(ccc(Cl)cc1)"
"CPD0-2029" "keto-ω-methylpantoyl lactone" ["2-keto-4-hydroxy-3,3-dimethylvaleric acid-gamma-lactone"] "C6H8O4" 144.127 0 "CC1(C(O)OC(C1=O)=O)C"
"CPD0-2030" "glycerophosphoserine" [] "C6H13NO8P" 258.144 -1 "C(O)[C@@H](O)COP(OC[C@H]([NH3+])C(=O)[O-])([O-])=O"
"CPD0-2032" "DL-glyceraldehyde 3-phosphate" [] "C3H5O6P" 168.043 -2 "C(OP(=O)([O-])[O-])C(O)C=O"
"CPD0-2036" "a dCDP-diacylglycerol" [] null null -2 "C(OP(OP(OC[C@@H](COC([R1])=O)OC(=O)[R2])([O-])=O)(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CPD0-2038" "fluorofumarate" ["monofluorofumarate", "2-butenedioic acid, 2-fluoro-, (Z)-", "fluorofumaric acid"] "C4H3O4F" 134.064 0 "C(=O)(O)\C=C(C(=O)O)/F"
"CPD0-2039" "antimonous acid" ["Sb(OH)₃", "stiborous acid", "trihydroxyantimonite", "H₃SbO₃"] "H3O3Sb" 172.782 0 "O[Sb](O)O"
"CPD0-2040" "arsenous acid" ["As(OH)₃", "trihydroxyarsenite(III)", "trihydroxidoarsenic", "trioxoarsenic acid"] "H3O3As" 125.943 0 "[As](O)(O)O"
"CPD0-2041" "imidodiphosphate" ["imido-diP", "imidodiphosphoric acid", "imido-di-P"] "H2NO6P2" 173.966 -3 "N(P(=O)([O-])O)P(=O)([O-])[O-]"
"CPD0-2049" "6-deoxy-D-sorbose" [] "C6H12O5" 164.158 0 "C[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO"
"CPD0-2051" "6,7-dihydroneopterin" ["quinonoid dihydro-(6H)-neopterin"] "C9H13N5O4" 255.233 0 "C(O)[C@@H](O)[C@@H](O)C2(/N=c1(c(nc(N)nc(=O)1)NC2))"
"CPD0-2053" "ethylpyruvate" [] "C5H8O3" 116.116 0 "CCOC(=O)C(=O)C"
"CPD0-2054" "ethylthioacetoacetate" [] "C6H10O3S" 162.203 0 "CCSCC(=O)CC(O)=O"
"CPD0-2055" "5-(p-hydroxyphenyl)hydantoin" ["5-(4-hydroxyphenyl)-2,4-imidazolidinedione", "5-(4-hydroxyphenyl)imidazolidine-2,4-dione"] "C9H8N2O3" 192.174 0 "C2(=O)(NC(=O)NC(c1(ccc(O)cc1))2)"
"CPD0-2056" "norophthalmate" ["(γ-L-glutamyl-L-alanyl-glycine", "N-{(2S)-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}-L-glutamine", "norophthalmic acid", "γ-L-glutamyl-L-alanyl-glycine", "norophthalamic acid", "γ-Glu-Ala-Gly", "N-(N-γ-L-glutamyl-L-alanyl)-glycine"] "C10H16N3O6" 274.253 -1 "C[C@@H](C(NCC(=O)[O-])=O)NC(CC[C@@H](C(=O)[O-])[NH3+])=O"
"CPD0-2058" "hydroxyporphobilinogen" [] "C10H11NO5" 225.201 -2 "c1(c(c(c([nH]1)CO)CC(=O)[O-])CCC(=O)[O-])"
"CPD0-2059" "2,3,4-trihydroxybenzoate" ["pyrogallolcarboxylate", "4-pyrogallolcarboxylic acid"] "C7H6O5" 170.121 0 "C(=O)(O)c1(ccc(O)c(O)c(O)1)"
"CPD0-2060" "2,6-diaminopurine" ["Z base"] "C5H6N6" 150.143 0 "c1(nc2(c([nH]1)nc(N)nc(N)2))"
"CPD0-2061" "ubiquinol-1" ["ubiquinol(1)"] "C14H20O4" 252.31 0 "CC(C)=CCc1(c(C)c(O)c(OC)c(OC)c(O)1)"
"CPD0-2062" "4-nitrophenyl-α-D-glucopyranoside" ["p-nitrophenyl-α-D-glucopyranoside", "pNPαGlu"] "C12H15NO8" 301.252 0 "C(O)[C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)Oc2(ccc([N+](=O)[O-])cc2))"
"CPD0-2064" "(11S)-HPODE" ["(9Z,12Z)-(11S)-11-hydroperoxyoctadeca-9,12-dienoate", "(11S)-11-hydroperoxylinoleic acid", "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate", "(11S)-11-hydroperoxylinoleate"] "C18H31O4" 311.44 -1 "CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O"
"CPD0-2065" "enalapril" ["Enalaprila", "Kinfil", "Bonuten", "Enalaprilum", "Renitek"] "C20H28N2O5" 376.452 0 "CCOC([C@@H](CCc1(ccccc1))N[C@@H](C)C(N2(CCC[C@@H](C(=O)O)2))=O)=O"
"CPD0-2066" "cefamandole" ["(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"] "C18H18N6O5S2" 462.497 0 "Cn1(c(nnn1)SCC2(CS[C@@H]3([C@@H](C(N(C(C(=O)O)=2)3)=O)NC([C@@H](c4(ccccc4))O)=O)))"
"CPD0-2067" "captopril" ["D-3-mercapto-2-methylpropionylproline", "D-2-methyl-3-mercaptopropanoyl-L-proline", "(2S)-1-(3-mercapto-2-methylpropionyl)-L-proline", "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid"] "C9H15NO3S" 217.282 0 "C[C@H](CS)C(N1(CCC[C@@H](C(=O)O)1))=O"
"CPD0-2068" "cephradine" ["Anspor", "Eskacef", "(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid", "Sefril"] "C16H19N3O4S" 349.404 0 "CC3(\CS[C@@H]2([C@H](NC(=O)[C@H]([NH3+])C1(\C\C=C/C/C=1))C(=O)N2C(/C(=O)[O-])=3))"
"CPD0-2069" "cefuroxime" ["(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"] "C16H15N4O8S" 423.376 -1 "CO\N=C(c1(ccco1))/C(=O)N[C@@H]2(C(=O)N3(C(/C([O-])=O)=C(COC(=O)N)/CS[C@H]23))"
"CPD0-2070" "cefadroxil" ["(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid", "5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-amino(4-hydroxyphenyl)acetyl)amino)-3-methyl-8-oxo-, (6R,7R)-"] "C16H17N3O5S" 363.387 0 "CC1(\CS[C@@H]2([C@@H](C(N(C(/C(=O)O)=1)2)=O)NC([C@@H](c3(ccc(cc3)O))N)=O))"
"CPD0-2071" "alafosfalin" ["((1R)-1-((2S)-2-aminopropionamido)ethyl)phosphonic acid", "(1R)-1-(L-alanylamino)ethylphosphonic acid", "L-alanyl-L-1-aminoethylphosphonic acid"] "C5H12N2O4P" 195.135 -1 "C[C@@H](C(N[C@@H](C)P(=O)([O-])[O-])=O)[NH3+]"
"CPD0-2072" "β-alanyl-L-lysyl-N-ε-7-amino-4-methylcoumarin-3-acetate" ["beta-alanyl-lysyl-AMCA", "β-alanyl-L-lysyl-N-ε-7-amino-4-methylcoumarin-3-acetic acid"] "C22H29N3O6" 431.488 0 "C=C([NH2+][C@H](C([O-])=O)CCCCNc2(ccc1(C(/C)=C(CC([O-])=O)/C(=O)Oc1c2)))CC[NH3+]"
"CPD0-2073" "N-(4-nitrobenzyloxycarbonyl)-L-lysyl-L-proline" ["L-lysyl-{Z-nitro]-L-proline"] "C19H26N4O7" 422.437 0 "C(N1(CCC[C@@H](C([O-])=O)1))(=O)[C@H](CCCCNC(=O)OCc2(ccc([N+]([O-])=O)cc2))[NH3+]"
"CPD0-2074" "1-hexanesulfonate" ["hexanesulfonic acid", "hexane-1-sulfonate"] "C6H13O3S" 165.227 -1 "CCCCCCS(=O)(=O)[O-]"
"CPD0-2075" "1-pentanesulfonate" ["Pentanesulfonic acid", "pentane-1-sulfonate"] "C5H11O3S" 151.2 -1 "CCCCCS(=O)(=O)[O-]"
"CPD0-2076" "UDP-diglyceride" [] null null -2 "C(OC([R1])=O)[C@@H](OC([R2])=O)COP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-]"
"CPD0-2077" "α-methyl-glutamate" [] "C6H11NO4" 161.157 0 "CC(N)(C(=O)O)CCC(=O)O"
"CPD0-2079" "3-hydroxy-D-aspartate" [] "C4H6NO5" 148.095 -1 "[C@H]([NH3+])(C(=O)[O-])C(O)C(=O)[O-]"
"CPD0-2080" "arabinouracil 5'-monophosphate" ["aUMP"] "C9H11N2O9P" 322.168 -2 "C(OP(=O)([O-])[O-])[C@H]2([C@@H]([C@@H]([C@@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"CPD0-2082" "nicotinic acid N-oxide" [] "C6H4NO3" 138.102 -1 "c1(n(=O)cc(C(=O)[O-])cc1)"
"CPD0-2083" "nicotinamide N-oxide" ["3-Pyridinecarboxamide, 1-oxide"] "C6H6N2O2" 138.126 0 "c1(n(=O)cc(C(=O)N)cc1)"
"CPD0-2084" "3-picoline N-oxide" ["β-Picoline N-oxide", "3-Methylpyridine N-oxide"] "C6H7NO" 109.127 0 "Cc1(cn(=O)ccc1)"
"CPD0-2085" "4-picoline N-oxide" ["Pyridine, 4-methyl-, 1-oxide", "γ-Picoline N-oxide"] "C6H7NO" 109.127 0 "Cc1(ccn(=O)cc1)"
"CPD0-2086" "adenosine-N1-oxide" [] "C10H13N5O5" 283.243 0 "C(O)[C@H]3(O[C@@H](n1(c2(c([n+]([O-])c1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-2087" "pyridine-N-oxide" ["pyridine oxide", "pyridine 1-oxide", "pyridine N-oxide perchlorate"] "C5H6NO" 96.108 1 "c1([n+](O)cccc1)"
"CPD0-2088" "picolinic acid-N-oxide" ["2-Pyridinecarboxylic acid, 1-oxide", "Picolinic acid 1-oxide"] "C6H4NO3" 138.102 -1 "C(=O)([O-])c1([n+]([O-])cccc1)"
"CPD0-2089" "phenyl sulfoxide" ["Diphenyl sulfoxide", "Phenylsulfinylbenzene", "1,1'-sulfinyldibenzene"] "C12H10OS" 202.27 0 "c2(ccc(S(c1(ccccc1))=O)cc2)"
"CPD0-2090" "methyl phenyl sulfoxide" ["Thioanisole S-oxide", "Sulfoxide, methyl phenyl", "methylsulfinyl-benzene", "Benzene, (methylsulfinyl)-"] "C7H8OS" 140.2 0 "CS(=O)c1(ccccc1)"
"CPD0-2094" "cis-6,7-dihydro-6-7-dimethylpterin" ["cis-6-7-dimethyldihydro-(6H)-pterin"] "C8H11N5O" 193.208 0 "CC2(/N=c1(c(nc(N)nc(=O)1)NC(C)2))"
"CPD0-2095" "6,7-dihydro-6-methyl-pterin" ["6-methyldihydro-(6H)-pterin"] "C7H9N5O" 179.181 0 "CC2(/N=c1(c(nc(N)nc(=O)1)NC2))"
"CPD0-2096" "6,7-dihydromonapterin" ["dihydro-(6H)-monapterin"] "C9H13N5O4" 255.233 0 "C2(Nc1(nc(N)nc(=O)c/1=N/C2[C@H](O)[C@@H](O)CO))"
"CPD0-2099" "3,4,-dihydroxybutylphosphonate" [] "C4H10O5P" 169.094 -1 "C(P(O)(=O)[O-])CC(O)CO"
"CPD0-2101" "5,6,7,8-tetrahydromonapterin" ["H₄-MPt", "tetrahydromonapterin"] "C9H15N5O4" 257.249 0 "C1(Nc2(nc(N)[nH]c(=O)c(NC1[C@H](O)[C@@H](O)CO)2))"
"CPD0-2102" "succinate semialdehyde-thiamine diphosphate" ["succinate-semialdehyde-thiamin PPi"] "C16H22N4O10P2S" 524.378 -2 "Cc2(c(CCOP(=O)([O-])OP(=O)([O-])OC(CCC(=O)[O-])O)sc[n+](Cc1(cnc(C)nc1N))2)"
"CPD0-2105" "3-oxododecanoyl-CoA" ["3-ketododecanoyl-CoA", "3-oxolauroyl-CoA"] "C33H52N7O18P3S" 959.791 -4 "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2106" "3-oxooctanoyl-CoA" [] "C29H44N7O18P3S" 903.684 -4 "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2107" "(S)-3-hydroxydodecanoyl-CoA" [] "C33H54N7O18P3S" 961.807 -4 "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD0-2108" "(2E)-oct-2-enoyl-CoA" ["(2E)-octenoyl-CoA", "trans-2-octenoyl-coenzyme A", "trans-oct-2-enoyl-CoA"] "C29H44N7O17P3S" 887.685 -4 "CCCCC/C=C/C(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD0-2113" "1-stearoyl-sn-glycerol 3-phosphate" ["1-octadecanoyl-sn-glycerol 3-phosphate"] "C21H41O7P" 436.524 -2 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]"
"CPD0-2114" "Fe(III) hydroxamate" ["Fe(III)hydroxamic acid", "iron(III) hydroxamates"] null null 0 "C3([R3])(=O[Fe]12(O=C([R2])NO1)(O=C([R1])NO2)ON3)"
"CPD0-2117" "(2E)-hexadec-2-enoyl-CoA" ["trans-2-hexadecenoyl-CoA", "trans-hexadec-2-enoyl-CoA", "(2E)-hexadecenoyl-CoA"] "C37H60N7O17P3S" 999.899 -4 "CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD0-2121" "(2E)-hex-2-enoyl-CoA" ["hexenoyl-CoA", "trans-hex-2-enoyl-CoA", "trans-2-hexenoyl-CoA", "(2E)-hexenoyl-CoA"] "C27H40N7O17P3S" 859.631 -4 "CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2122" "a1-tetradec-7-enoyl-sn-glycerol 3-phosphate" [] "C17H31O7P" 378.401 -2 "CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]"
"CPD0-2123" "3-oxodecanoyl-CoA" [] "C31H48N7O18P3S" 931.738 -4 "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2124" "ferroxamine" [] "C25H45N6O8Fe" 613.513 3 "CC(=O)N2(O[Fe+3]1(ON(CCCCCNC(=O)CCC(=O)N(O1)CCCCCN)C(=O)CCC(=O)NCCCCC2))"
"CPD0-2133" "2-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)" [] "C24H48O9P" 511.612 -1 "CCCCCCCCCCCCCCCCCC(O[C@@H](COP(OCC(O)CO)([O-])=O)CO)=O"
"CPD0-2134" "2-14:1-lysophosphatidylglycerol" ["2-acyl-sn-glycero-3-phosphoglycerol (n-C14:1)", "2-myristoleoyl-sn-glycero-3-phosphoglycerol"] "C20H38O9P" 453.489 -1 "CCCC\C=C/CCCCCCCC(O[C@@H](COP(OC[C@@H](O)CO)([O-])=O)CO)=O"
"CPD0-2135" "(enterobacterial common antigen)₂ undecaprenyl-diphosphate" [] "C103H162N6O37P2" 2138.378 -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]6(O[C@H](CO)[C@@H](O[C@@H]5(O[C@H](C(=O)[O-])[C@@H](O[C@H]4(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O[C@H]1(O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@@H](O)1))[C@H](O)[C@H](NC(C)=O)2))[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)4))[C@H](O)[C@H](NC(C)=O)5))[C@H](O)[C@@H](NC(C)=O)6))(=O)[O-]"
"CPD0-2137" "a 1-hexadec-9-enoyl-sn-glycerol 3-phosphate" [] "C19H35O7P" 406.455 -2 "CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]"
"CPD0-2138" "(enterobacterial common antigen)₄-undecaprenyl diphosphate" [] "C151H234N12O67P2" 3351.497 -6 "CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])O[C@H]%12(O[C@H](CO)[C@@H](O[C@@H]%11(O[C@H](C(=O)[O-])[C@@H](O[C@H]%10(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]9(O[C@H](CO)[C@@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O[C@@H]5(O[C@H](C(=O)[O-])[C@@H](O[C@H]4(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O[C@H]1(O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@@H](O)1))[C@H](O)[C@H](NC(C)=O)2))[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)4))[C@H](O)[C@H](NC(C)=O)5))[C@H](O)[C@@H](NC(C)=O)6))[C@@H](O)7))[C@H](O)[C@H](NC(C)=O)8))[C@H](O)[C@@H](NC(C)=O)9))[C@@H](O)%10))[C@H](O)[C@H](NC(C)=O)%11))[C@H](O)[C@@H](NC(C)=O)%12)"
"CPD0-2139" "(enterobacterial common antigen)₃ undecaprenyl-diphosphate" [] "C127H198N9O52P2" 2744.938 -5 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]9(O[C@H](CO)[C@@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O[C@@H]5(O[C@H](C(=O)[O-])[C@@H](O[C@H]4(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O[C@H]1(O[C@H](C)[C@H](NC(C)=O)[C@H](O)[C@@H](O)1))[C@H](O)[C@H](NC(C)=O)2))[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)4))[C@H](O)[C@H](NC(C)=O)5))[C@H](O)[C@@H](NC(C)=O)6))[C@@H](O)7))[C@H](O)[C@H](NC(C)=O)8))[C@H](O)[C@@H](NC(C)=O)9))(=O)[O-]"
"CPD0-2140" "1-acyl-sn-glycero-3-phosphoglycerol (n-C18:0)" [] "C24H48O9P" 511.612 -1 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O"
"CPD0-2143" "1-acyl-sn-glycero-3-phosphoglycerol (n-C14:0)" [] "C20H40O9P" 455.504 -1 "CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O"
"CPD0-2144" "1-acyl-sn-glycero-3-phosphoglycerol (n-C12:0)" [] "C18H36O9P" 427.451 -1 "CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O"
"CPD0-2147" "1-myristoyl-sn-glycero-3-phosphoethanolamine" ["1-myristoylglycerophosphoethanolamine", "1-14:0-2-lysophosphatidylethanolamine"] "C19H40NO7P" 425.501 0 "CCCCCCCCCCCCCC(OC[C@@H](O)COP([O-])(=O)OCC[NH3+])=O"
"CPD0-2148" "1-lauroyl-sn-glycero-3-phosphoethanolamine" ["1-12:0-2-lysophosphatidylethanolamine", "1-dodecanoyl-sn-glycero-3-phosphoethanolamine"] "C17H36NO7P" 397.448 0 "CCCCCCCCCCCC(OC[C@@H](O)COP([O-])(=O)OCC[NH3+])=O"
"CPD0-2149" "a 1-acyl-sn-glycero-3-phosphoethanolamine (n-C14:1)" [] "C19H38NO7P" 423.485 0 "CCCCCC/C=C/CCCCCC(OC[C@@H](O)COP(OCC[NH3+])([O-])=O)=O"
"CPD0-2150" "a 1-acyl-sn-glycero-3-phosphoethanolamine (n-C18:1)" [] "C23H46NO7P" 479.593 0 "CCCCCCCCCC/C=C/CCCCCC(OC[C@@H](O)COP(OCC[NH3+])([O-])=O)=O"
"CPD0-2151" "a 1-acyl-sn-glycero-3-phosphoethanolamine (n-C16:1)" [] "C21H42NO7P" 451.539 0 "CCCCCCCC/C=C/CCCCCC(OC[C@@H](O)COP([O-])(OCC[NH3+])=O)=O"
"CPD0-2152" "1-stearoyl-sn-glycero-3-phosphoethanolamine" ["1-18:0-2-lysophosphatidylethanolamine", "1-stearoylglycerophosphoethanolamine"] "C23H48NO7P" 481.608 0 "CCCCCCCCCCCCCCCCCC(OC[C@@H](O)COP([O-])(=O)OCC[NH3+])=O"
"CPD0-2153" "undecaprenyl phosphate-4-amino-4-formyl-L-arabinose" [] "C61H99NO8P" 1005.429 -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP([O-])(=O)O[C@H]1([C@@H]([C@@H](O)C(C=O)(N)CO1)O)"
"CPD0-2157" "a 1-acyl-sn-glycero-3-phosphoglycerol (n-C14:1)" [] "C20H38O9P" 453.489 -1 "CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O"
"CPD0-2162" "1-acyl-sn-glycero-3-phosphoglycerol (n-C16:0)" [] "C22H44O9P" 483.558 -1 "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O"
"CPD0-2165" "2-acyl-sn-glycero-3-phosphoethanolamine (n-C14:0)" [] "C19H40NO7P" 425.501 0 "CCCCCCCCCCCCCC(O[C@@H](COP(OCC[NH3+])([O-])=O)CO)=O"
"CPD0-2169" "a 1-acyl-sn-glycero-3-phosphoglycerol (n-C16:1)" [] "C22H42O9P" 481.542 -1 "CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](CO)O)[O-])O"
"CPD0-2170" "2-myristoleoyl-sn-glycero-3-phosphoethanolamine" [] "C19H38NO7P" 423.485 0 "CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(OCC[NH3+])([O-])=O"
"CPD0-2171" "(S)-3-hydroxytetradecanoyl-CoA" [] "C35H58N7O18P3S" 989.861 -4 "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD0-2172" "a 2-acyl-sn-glycero-3-phosphoglycerol (n-C16:1)" [] "C22H42O9P" 481.542 -1 "CCCCCC/C=C/CCCCCCCC(O[C@@H](COP(OC[C@@H](O)CO)([O-])=O)CO)=O"
"CPD0-2173" "2-14:0-lysophosphatidylglycerol" ["2-14:0-lysoPG", "2-Acyl-sn-glycero-3-phosphoglycerol (n-C14:0)"] "C20H40O9P" 455.504 -1 "CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(OC[C@H](CO)O)([O-])=O"
"CPD0-2174" "2-oleoyl-sn-glycero-3-phosphoethanolamine" [] "C23H46NO7P" 479.593 0 "CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(OCC[NH3+])([O-])=O"
"CPD0-2175" "Fe(III)hydoxamate, unloaded" [] null null -3 "C([R3])(=O)N[O-].C([R1])(=O)N[O-].C([R2])(=O)N[O-]"
"CPD0-2177" "2-acyl-sn-glycero-3-phosphoethanolamine (n-C16:0)" [] "C21H44NO7P" 453.555 0 "CCCCCCCCCCCCCCCC(O[C@@H](COP(OCC[NH3+])([O-])=O)CO)=O"
"CPD0-2178" "2-acyl-sn-glycero-3-phosphoethanolamine (n-C12:0)" [] "C17H36NO7P" 397.448 0 "CCCCCCCCCCCC(O[C@@H](COP(OCC[NH3+])([O-])=O)CO)=O"
"CPD0-2179" "an acyl phosphatidylglycerol (n-C18:1)" [] null null -1 "CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](COC([R])=O)O)OC(CCCCCCCCC/C=C/CCCCCC)=O"
"CPD0-2182" "L-prolinylglycine" [] "C7H14N2O3" 174.199 0 "C(ONCC(=O)O)[C@@H]1(CCCN1)"
"CPD0-2184" "(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate" ["2-hydroxy-6-oxononatrienedioate", "2-hydroxy-6-oxonona-2,4,7-trienedioic acid", "2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid", "2-hydroxy-6-ketononatrienedioate", "2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate"] "C9H6O6" 210.143 -2 "C([O-])(=O)/C=C/C(=O)/C=C/C=C(C([O-])=O)\O"
"CPD0-2186" "a hexadecenoyl-CoA (n-C16:1CoA)" [] "C37H60N7O17P3S" 999.899 -4 "CCCCCC/C=C/CCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"CPD0-2189" "4-hydroxy-L-threonine" ["(2S,3S)-2-amino-3,4-dihydroxybutanoic acid", "hydroxythreonine", "3-hydroxyhomoserine"] "C4H9NO4" 135.119 0 "C(O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]"
"CPD0-2190" "L-alanyl-D-glutamate" ["L-Ala-D-Glu"] "C8H13N2O5" 217.201 -1 "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]"
"CPD0-2192" "acyl phosphatidylglycerol (n-C14:0)" [] "C48H92O11P" 876.222 -1 "CCCCCCCCCCCCCC(=O)OC[C@@H](COP([O-])(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)O"
"CPD0-2194" "acyl phosphatidylglycerol (n-C12:0)" [] "C42H80O11P" 792.061 -1 "CCCCCCCCCCCC(=O)OC[C@@H](COP([O-])(=O)OC[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)O"
"CPD0-2195" "3-sn-phosphatidyl-1'-(3'-acyl)-glycerol (n-C18:0)" ["acyl phosphatidylglycerol (n-C18:0)"] "C60H116O11P" 1044.544 -1 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP([O-])(=O)OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)O"
"CPD0-2196" "an acyl phosphatidylglycerol (n-C14:1)" [] null null -1 "CC/C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](COC([R])=O)O)OC(CCCCCCCCC/C=C/CC)=O"
"CPD0-2197" "acyl phosphatidylglycerol (n-C16:0)" [] "C54H104O11P" 960.383 -1 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP([O-])(=O)OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)O"
"CPD0-2198" "an acyl phosphatidylglycerol (n-C16:1)" [] null null -1 "CCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](COC([R])=O)O)OC(CCCCCCCCC/C=C/CCCC)=O"
"CPD0-2200" "1-lauroyl-sn-glycerol 3-phosphate" ["1-dodecanoyl-sn-glycerol 3-phosphate"] "C15H29O7P" 352.364 -2 "CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]"
"CPD0-2202" "cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" [] "C40H74O10P" 745.992 -1 "CCCCCCC1(CC1CCCCCCCC(OC[C@H](COP(OC[C@@H](O)CO)([O-])=O)OC(=O)CCCCCCCC2(CC(CCCCCC)2))=O)"
"CPD0-2204" "2-palmitoleoyl-sn-glycero-3-phosphoethanolamine" [] "C21H42NO7P" 451.539 0 "CCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(OCC[NH3+])([O-])=O"
"CPD0-2205" "apoferrichrome" [] "C27H45N9O12" 687.706 0 "CC(=O)N(CCC[C@@H]1(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(C(C)=O)O)C(=O)N1))O"
"CPD0-2207" "2-12:0-lysophosphatidylglycerol" ["2-12:0-lysoPG"] "C18H36O9P" 427.451 -1 "CCCCCCCCCCCC(=O)O[C@H](CO)COP(OC[C@H](CO)O)([O-])=O"
"CPD0-2208" "a tetradecenoate(n-C14:1)" ["tetradecenoic acid(n-C14:1)"] "C14H25O2" 225.35 -1 "C=CCCCCCCCCCCCC([O-])=O"
"CPD0-2212" "two disacharide linked murein units, pentapeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)" [] "C74H114N14O39" 1823.785 -2 "CC(C(=O)NC(C)C(=O)O)NC(=O)C2(CCCC(NC(=O)C(CCCC(N)C(=O)O)NC(=O)C(CCC(=O)[O-])NC(C(C)NC(=O)C(C)OC5(C(OC1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@H](NC(=O)C)1))C(CO)OC(O[C@@H]4([C@@H](O)[C@H](NC(=O)C)C(OC3(C(CO)O/C=C(C(OC(C(NC(C(=O)NC(CCC(O)=O)C(=O)N2)C)=O)C)3)/NC(C)=O))O[C@@H](CO)4))[C@@H](NC(C)=O)5))=O)C(=O)[O-])"
"CPD0-2213" "a peptidoglycan trimer with pentapeptide stems (meso-diaminopimelate containing)" ["[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]₃", "three linked disaccharide pentapeptide murein units (uncrosslinked, middle of chain)"] "C120H186N24O63" 2972.912 -6 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]6([C@@H](NC(=O)C)C7(OCC([C@@H](O[C@@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]4NC(=O)C))[C@H](O)[C@@H](NC(=O)C)5))6)O7)))C)=O)C)C(=O)[O-]"
"CPD0-2214" "(O16 antigen)₄-undecaprenyl diphosphate" [] "C191H310N4O107P2" 4436.46 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]%19(O[C@@H]([C@@H](O)[C@H](O[C@H]%18([C@H](OC(C)=O)[C@H](O[C@H]%17(O[C@H](CO[C@H]%16([C@H](O[C@H]%14(O[C@@H]([C@@H](O)[C@H](O[C@H]%13([C@H](OC(C)=O)[C@H](O[C@H]%12(O[C@H](CO[C@H]%11([C@H](O[C@H]9(O[C@@H]([C@@H](O)[C@H](O[C@H]8([C@H](OC(C)=O)[C@H](O[C@H]7(O[C@H](CO[C@H]6([C@H](O[C@H]4(O[C@@H]([C@@H](O)[C@H](O[C@H]3([C@H](OC(C)=O)[C@H](O[C@H]2(O[C@H](CO[C@H]1([C@H](O)[C@@H](O)[C@H]([C@@H](CO)O)O1))[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](C)O3))[C@@H](NC(=O)C)4)CO[C@@H]5([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)))[C@@H](O)[C@H]([C@@H](CO)O)O6))[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O)[C@H](C)O8))[C@@H](NC(=O)C)9)CO[C@@H]%10([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)))[C@@H](O)[C@H]([C@@H](CO)O)O%11))[C@@H](O)[C@H](O)[C@@H](O)%12))[C@@H](O)[C@H](C)O%13))[C@@H](NC(=O)C)%14)CO[C@@H]%15([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%15)))[C@@H](O)[C@H]([C@@H](CO)O)O%16))[C@@H](O)[C@H](O)[C@@H](O)%17))[C@@H](O)[C@H](C)O%18))[C@@H](NC(=O)C)%19)CO[C@@H]%20([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%20))"
"CPD0-2215" "glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate" [] "C77H125NO22P2" 1478.775 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP([O-])(=O)OP(=O)([O-])OC1(C(NC(C)=O)C(C(O)C(CO)O1)OC3(OC(C)C(O)C(OC2(OC(CO)C(O)C(O)C(O)2))C(OC(=O)C)3))"
"CPD0-2216" "cyclopropane phosphatidylethanolamine (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)" [] "C39H74NO8P" 715.989 0 "CCCCCCC1(CC1CCCCCCCC(OC[C@H](COP(OCC[NH3+])([O-])=O)OC(=O)CCCCCCCC2(CC(CCCCCC)2))=O)"
"CPD0-2217" "cyclopropane phosphatidylglycerol (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo)" [] "C44H82O10P" 802.1 -1 "CCCCCCC1(CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(CCCCCCCCCC2(CC(CCCCCC)2))=O)"
"CPD0-2218" "cyclopropane phosphatidylethanolamine (dioctadec-11,12-cyclo-anoyl, n-C18:0 cyclo" [] "C43H82NO8P" 772.096 0 "CCCCCCC1(CC1CCCCCCCCCC(OC[C@H](COP(OCC[NH3+])([O-])=O)OC(=O)CCCCCCCCCC2(CC(CCCCCC)2))=O)"
"CPD0-2219" "galactofuranosyl-glucosyl-O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate" [] "C83H135NO27P2" 1640.917 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP([O-])(=O)OP(=O)([O-])OC1(C(NC(C)=O)C(C(O)C(CO)O1)OC4(OC(C)C(O)C(OC3(OC(COC2(OC(C(O)CO)C(O)C(O)2))C(O)C(O)C(O)3))C(OC(=O)C)4))"
"CPD0-2223" "2-acyl-sn-glycero-3-phosphoethanolamine (n-C18:0)" [] "C23H48NO7P" 481.608 0 "CCCCCCCCCCCCCCCCCC(O[C@@H](COP(OCC[NH3+])([O-])=O)CO)=O"
"CPD0-2227" "an octadecenoyl-CoA (n-C18:1CoA)" [] "C39H64N7O17P3S" 1027.953 -4 "CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2228" "a tetradecenoyl-CoA (n-C14:1CoA)" [] "C35H56N7O17P3S" 971.845 -4 "CCCCCC/C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2229" "2-18:1-lysophosphatidylglycerol" ["2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)", "2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)", "2-18:1-lysoPG", "2-oleoyl-sn-glycero-3-phosphoglycerol", "2-acyl-sn-glycero-3-phosphoglycerol (n-C18:1)"] "C24H46O9P" 509.596 -1 "CCCCCCCC\C=C/CCCCCCCC(O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO)=O"
"CPD0-2230" "phosphatidylglycerolphosphate (1,2-di-palmitoleoyl)" ["phosphatidylglycerolphosphate (dihexadec-9-enoyl, n-C16:1)"] "C38H69O13P2" 795.903 -3 "CCCCCC\C=C/CCCCCCCC(OC[C@H](COP([O-])(=O)OC[C@H](COP([O-])(=O)[O-])O)OC(=O)CCCCCCC\C=C/CCCCCC)=O"
"CPD0-2231" "dIDP" ["deoxyinosine diphosphate"] "C10H11N4O10P2" 409.165 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))C[C@H](O)3)"
"CPD0-2232" "(S)-3-hydroxyhexadecanoyl-CoA" ["3S-hydroxyhexadecanoyl-AoA", "(S)-3-hydroxypalmitoyl-CoA"] "C37H62N7O18P3S" 1017.914 -4 "CCCCCCCCCCCCC[C@@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"CPD0-2234" "iron(III)-aerobactin" ["ferric aerobactin"] "C22H34N4O13Fe" 618.377 -3 "CC(=O)N(O)CCCC[C@H](NC(CC(C(O)=O)(CC(=O)N[C@H](C([O-])=O)CCCCN(C(=O)C)O)O)=O)C([O-])=O.[Fe-]"
"CPD0-2238" "inner core oligosaccharide-lipid A" ["heptosyl-phospho-heptosyl-heptosyl-Kdo₂-lipidA"] "C131H231N2O60P3" 2887.164 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]6([C@H]([C@@H](O[C@H](CO[C@@]5(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]2(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)2))[C@H](O)3))[C@H](O[C@]4(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C4)C(=O)[O-])C5))[C@H]6OP([O-])([O-])=O)OC[C@@H]7([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O7))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-2239" "phospho-heptosyl-phospho-heptosyl-heptosyl-Kdo2-lipidA" [] "C131H230N2O63P4" 2965.128 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]6([C@H]([C@@H](O[C@H](CO[C@@]5(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]2(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)2))[C@H](O)3))[C@H](O[C@]4(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C4)C(=O)[O-])C5))[C@H]6OP([O-])([O-])=O)OC[C@@H]7([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O7))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-2240" "phospho-heptosyl-heptosyl-Kdo2-lipidA" [] "C124H219N2O54P3" 2694.996 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]5([C@H]([C@@H](O[C@H](CO[C@@]4(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]1(O[C@H]([C@@H](CO)O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)1))[C@H](O)2))[C@H](O[C@]3(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C3)C(=O)[O-])C4))[C@H]5OP([O-])([O-])=O)OC[C@@H]6([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O6))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2241" "ferrichrome" [] "C27H42N9O12Fe" 740.529 0 "CC1(N3(CCC[C@H]4(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H]5(CCCN2(O[Fe-3]6([O+]=1)([O+]=C(C)2)(O3)([O+]=C(C)N(CCC[C@@H](C(=O)N4)NC(=O)5)O6))))))"
"CPD0-2244" "(S)-3-hydroxydecanoyl-CoA" [] "C31H50N7O18P3S" 933.753 -4 "CCCCCCC[C@@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"CPD0-2245" "peptidoglycan dimer with pentapeptide and tetrapeptide stems (meso-diaminopimelate containing)" ["two linked disaccharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)"] "C77H121N15O42" 1928.878 -4 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C([O-])=O)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](OC2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-]"
"CPD0-2247" "galactosyl-inner core polysaccharide-lipid A" ["galactosyl-inner core oligosaccharide lipid A"] "C151H261N2O79P4" 3492.584 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]9([C@H]([C@@H](O[C@H](CO[C@@]8(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]4(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]3(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))[C@H](O)3))[C@H](O)4))[C@H](O[C@]7(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]6(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O[C@H]5([C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O))[C@H](O)C6))C7)C(=O)[O-])C8))[C@H]9OP([O-])([O-])=O)OC[C@@H]%10([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)([O-])[O-])O%10))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2249" "(E. coli O16 antigen)₄-core oligosaccharide-lipid A" [] "C298H502N6O189P4" 7317.065 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%31([C@H]([C@@H](O[C@H](CO[C@@]%30(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]%28(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]%27(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]%26(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]%25(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]%24(O[C@H](CO[C@H]%23(OC([C@@H](O)CO[C@H]%21(O[C@H]([C@H](O)[C@@H](O[C@@H]%20([C@@H](OC(C)=O)[C@@H](O[C@@H]%19(O[C@@H](CO[C@@H]%18([C@@H](O[C@@H]%16(O[C@H]([C@H](O)[C@@H](O[C@@H]%15([C@@H](OC(C)=O)[C@@H](O[C@@H]%14(O[C@@H](CO[C@@H]%13([C@@H](O[C@@H]%11(O[C@H]([C@H](O)[C@@H](O[C@@H]%10([C@@H](OC(C)=O)[C@@H](O[C@@H]9(O[C@@H](CO[C@@H]8([C@@H](O[C@@H]6(O[C@H]([C@H](O)[C@@H](O[C@@H]5([C@@H](OC(C)=O)[C@@H](O[C@@H]4(O[C@@H](CO[C@@H]3([C@@H](O)[C@H](O)[C@@H]([C@H](CO)O)O3))[C@H](O)[C@@H](O)[C@H](O)4))[C@H](O)[C@@H](C)O5))[C@H](NC(=O)C)6)CO[C@H]7([C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O7)))[C@H](O)[C@@H]([C@H](CO)O)O8))[C@H](O)[C@@H](O)[C@H](O)9))[C@H](O)[C@@H](C)O%10))[C@H](NC(=O)C)%11)CO[C@H]%12([C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O%12)))[C@H](O)[C@@H]([C@H](CO)O)O%13))[C@H](O)[C@@H](O)[C@H](O)%14))[C@H](O)[C@@H](C)O%15))[C@H](NC(=O)C)%16)CO[C@H]%17([C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O%17)))[C@H](O)[C@@H]([C@H](CO)O)O%18))[C@H](O)[C@@H](O)[C@H](O)%19))[C@H](O)[C@@H](C)O%20))[C@H](NC(=O)C)%21)CO[C@H]%22([C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O%22)))[C@@H](O)[C@H](O)[C@H](O)%23))[C@H](O)[C@H](O)[C@@H](O)%24))%25))[C@@H](O)%26))[C@H](O)%27))[C@H](O)%28))[C@H](O[C@]%29(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%29)C(=O)[O-])C%30))[C@H]%31OP([O-])([O-])=O)OC[C@@H]%32([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%32))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-2250" "dHAPTP" ["2'-deoxy-N-6-hydroxylaminopurine triphosphate", "6-N-hydroxylaminopurine deoxynucleoside triphosphate", "[(2R,3S,5R)-3-hydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl", "[hydroxy(phosphooxy)phosphoryl] hydrogen phosphate"] "C10H12N5O13P3" 503.152 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(NO)ncn2)))C[C@H](O)3)"
"CPD0-2253" "(S)-3-hydroxy-stearoyl-CoA" ["(S)-3-Hydroxyoctadecanoyl-CoA"] "C39H66N7O18P3S" 1045.968 -4 "CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"CPD0-2257" "inner core oligosaccharide-lipid A with Kdo(III) (E. coli)" ["Kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-Kdo₂-lipidA"] "C139H241N2O70P4" 3184.299 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]7([C@H]([C@@H](O[C@H](CO[C@@]6(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]2(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)2))[C@H](O)3))[C@H](O[C@]5(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]4(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C4))C5)C(=O)[O-])C6))[C@H]7OP([O-])([O-])=O)OC[C@@H]8([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)([O-])[O-])O8))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2258" "galactosyl-glucosyl-inner core oligosaccharide lipid A" [] "C157H271N2O84P4" 3654.726 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%10([C@H]([C@@H](O[C@H](CO[C@@]9(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]5(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@@H]3(O[C@H](CO[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O)[C@@H](O)3))[C@H](O)4))[C@H](O)5))[C@H](O[C@]8(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]7(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O[C@H]6([C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O))[C@H](O)C7))C8)C(=O)[O-])C9))[C@H]%10OP([O-])([O-])=O)OC[C@@H]%11([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)([O-])[O-])O%11))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2259" "glucosyl-glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A" [] "C169H291N2O94P4" 3979.01 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%12([C@H]([C@@H](O[C@H](CO[C@@]%11(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]7(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]6(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@@H]5(O[C@H](CO[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))4))[C@@H](O)5))[C@H](O)6))[C@H](O)7))[C@H](O[C@]%10(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]9(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O[C@H]8([C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O))[C@H](O)C9))C%10)C(=O)[O-])C%11))[C@H]%12OP([O-])([O-])=O)OC[C@@H]%13([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)([O-])[O-])O%13))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2261" "glucosyl-galactosyl-glucosyl-inner core oligosaccharide lipid A" [] "C163H281N2O89P4" 3816.868 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]6(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@@H]4(O[C@H](CO[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))[C@@H](O)4))[C@H](O)5))[C@H](O)6))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]8(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O[C@H]7([C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O))[C@H](O)C8))C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)([O-])[O-])O%12))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2262" "coprogen" [] "C35H56N6O13" 768.86 0 "CC(\CCO)=C\C(=O)N(O)CCCC1(C(=O)NC(CCCN(C(/C=C(C)/CCOC(CC(CCN(C(=O)/C=C(C)/CCO)O)NC(C)=O)=O)=O)O)C(=O)N1)"
"CPD0-2264" "hepta-acylated core oligosaccharide lipid A" [] "C192H333N2O101P4" 4409.59 -11 "CCCCCCCCCCCCCCCC(O[C@@H](CC(=O)N[C@H]1([C@@H](OP(=O)([O-])[O-])O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]%14(O[C@H](CO[C@@]%13(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]9(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]8(O[C@H]([C@@H](CO[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)2))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@@H]7(O[C@H](CO[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))[C@@H](O)[C@H](O[C@@H]6(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]5(O[C@H](CO[C@H]4(OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O)[C@H](O)[C@@H](O)5))6))[C@@H](O)7))[C@H](O)8))[C@H](O)9))[C@H](O[C@]%12(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]%11(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O[C@H]%10([C@@H]([C@@H]([C@H]([C@@H](O%10)C)O)O)O))[C@H](O)C%11))C%12)C(=O)[O-])C%13))[C@H]([C@@H]([C@H]%14NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP([O-])([O-])=O)))CCCCCCCCCCC)=O"
"CPD0-2266" "three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)" [] "C111H169N21O59" 2741.661 -6 "CC2(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC(NC(=O)C(C)NC(=O)C(CCCC([NH3+])C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC7(C(NC(=O)C)C(OC1(C(CO)OC(C(NC(=O)C)C(O)1)OC3(C(CO)O/C=C(C(OC(C)C(=O)N2)3)/NC(=O)C)))OC(CO)C(OC6(OC(C(OC5(OC(CO)C(OC4(OC(C(O)C(O)C(NC(=O)C)4)CO))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)NC(C)C([O-])=O)C(NC(=O)C)5))C(O)C(NC(=O)C)6)CO))7))C(=O)[O-])C(=O)NC(C)C([O-])=O)"
"CPD0-2267" "α-ethyl-L-glutamate" [] "C7H12NO4" 174.176 -1 "CC[C@@]([NH3+])(C(=O)[O-])CCC(=O)[O-]"
"CPD0-2268" "(O16 antigen)₂-undecaprenyl diphosphate" [] "C123H200N2O57P2" 2680.86 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]9(O[C@@H]([C@@H](O)[C@H](O[C@H]8([C@H](OC(C)=O)[C@H](O[C@H]7(O[C@H](CO[C@H]6([C@H](O[C@H]4(O[C@@H]([C@@H](O)[C@H](O[C@H]3([C@H](OC(C)=O)[C@H](O[C@H]2(O[C@H](CO[C@H]1([C@H](O)[C@@H](O)[C@H]([C@@H](CO)O)O1))[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](C)O3))[C@@H](NC(=O)C)4)CO[C@@H]5([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)))[C@@H](O)[C@H]([C@@H](CO)O)O6))[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O)[C@H](C)O8))[C@@H](NC(=O)C)9)CO[C@@H]%10([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10))"
"CPD0-2269" "peptidoglycan dimer with tetrapeptide stems (meso-diaminopimelate containing)" ["[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanine]₂", "two linked disacharide tetrapeptide murein units (uncrosslinked, middle of chain)"] "C74H116N14O41" 1857.8 -4 "C[C@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](OC2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-2270" "two disacharide linked murein units, tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)" [] "C74H111N14O39" 1820.761 -5 "CC2(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC5(C(NC(=O)C)C(OC1(C(CO)OC(C(NC(=O)C)C(O)1)OC3(C(CO)O/C=C(C(OC(C)C(=O)N2)3)/NC(=O)C)))OC(CO)C(OC4(OC(C(O)C(O)C(NC(=O)C)4)CO))5))C(=O)[O-])C(=O)NC(C)C([O-])=O)"
"CPD0-2272" "peptidoglycan dimer with tripeptide stems (meso-diaminopimelate containing)" ["[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-diaminopimelate]₂", "two linked disaccharide tripeptide murein units (uncrosslinked, middle of chain)"] "C68H106N12O39" 1715.642 -4 "C[C@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](OC2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(=O)[O-])C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(=O)[O-])C(=O)[O-])=O"
"CPD0-2273" "a peptidoglycan with D,D tripeptide-tetrapeptide crosslinks (meso-diaminopimelate containing)" ["two disacharide linked murein units, tripeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)"] null null -4 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R4])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R3])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)N[C@H](CCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-])C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-2274" "peptidoglycan dimer with tetrapeptide and tripepetide stems (meso diaminopimelate containing)" [] "C71H111N13O40" 1786.721 -4 "C[C@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](OC2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(=O)[O-])C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-2275" "adenosine tetraphosphopyridoxal" ["adenosine-(5')tetraphospho(5')pyridoxal", "AP4-PL"] "C18H20N6O18P4" 732.28 -4 "Cc1(c(c(C=O)c(cn1)COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))([O-])=O)O)"
"CPD0-2276" "glycine ethyl ester" [] "C4H9NO2" 103.121 0 "CCOC(=O)CN"
"CPD0-2277" "two disacharide linked murein units, tripeptide crosslinked tripeptide (A2pm->A2pm) (middle of chain)" [] "C68H106N12O37" 1683.644 0 "CC2(C(=O)NC(C(NC(CCCC(C(=O)O)NC(=O)C(NC(C(NC(=O)C(NC(C(OC5(C(OC1(C(NC(=O)C)C(O)C(O)C(CO)O1))C(CO)OC(OC4(C(CO)OC(OC3(C(CO)O/C=C(C(OC(C(N2)=O)C)3)/NC(=O)C))C(NC(C)=O)C(O)4))C(NC(C)=O)5))C)=O)C)CCC(=O)O)=O)CCCC(C(=O)O)N)C(=O)O)=O)CCC(O)=O)"
"CPD0-2278" "two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)" [] "C77H121N15O40" 1896.879 0 "CC(C(=O)NC(C(O)=O)C)NC(=O)C2(CCCC(C(=O)O)NC(C(C)NC(C(CCCC(N)C(=O)O)NC(C(NC(=O)C(NC(C(OC5(C(OC1(C(NC(=O)C)C(O)C(O)C(CO)O1))C(CO)OC(OC4(C(CO)OC(OC3(C(CO)O/C=C(C(OC(C(NC(C(=O)NC(C(N2)=O)CCC(O)=O)C)=O)C)3)/NC(=O)C))C(NC(C)=O)C(O)4))C(NC(C)=O)5))C)=O)C)CCC(O)=O)=O)=O)=O)"
"CPD0-2279" "β-D-Galf-(1→6)-α-D-Glc-(1→3)-α-L-Rha-(1→3)-α-D-GlcNAc-PP-Und" [] "C89H145NO32P2" 1803.06 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]4(O[C@@H]([C@@H](O)[C@H](O[C@H]3([C@H](OC(C)=O)[C@H](O[C@H]2(O[C@H](CO[C@H]1([C@H](O)[C@@H](O)[C@H]([C@@H](CO)O)O1))[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](C)O3))[C@@H](NC(=O)C)4)CO[C@@H]5([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5))"
"CPD0-2280" "(O16 antigen)₃-undecaprenyl diphosphate" [] "C157H255N3O82P2" 3558.66 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]%14(O[C@@H]([C@@H](O)[C@H](O[C@H]%13([C@H](OC(C)=O)[C@H](O[C@H]%12(O[C@H](CO[C@H]%11([C@H](O[C@H]9(O[C@@H]([C@@H](O)[C@H](O[C@H]8([C@H](OC(C)=O)[C@H](O[C@H]7(O[C@H](CO[C@H]6([C@H](O[C@H]4(O[C@@H]([C@@H](O)[C@H](O[C@H]3([C@H](OC(C)=O)[C@H](O[C@H]2(O[C@H](CO[C@H]1([C@H](O)[C@@H](O)[C@H]([C@@H](CO)O)O1))[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](C)O3))[C@@H](NC(=O)C)4)CO[C@@H]5([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)))[C@@H](O)[C@H]([C@@H](CO)O)O6))[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O)[C@H](C)O8))[C@@H](NC(=O)C)9)CO[C@@H]%10([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)))[C@@H](O)[C@H]([C@@H](CO)O)O%11))[C@@H](O)[C@H](O)[C@@H](O)%12))[C@@H](O)[C@H](C)O%13))[C@@H](NC(=O)C)%14)CO[C@@H]%15([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%15))"
"CPD0-2283" "peptidoglycan dimer with pentapeptide stems (meso-diaminopimelate containing)" ["two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)", "[N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl--D-alanyl-D-alanine]₂"] "C80H126N16O43" 1999.957 -4 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C([O-])=O)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](OC2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-]"
"CPD0-2284" "1,6-anhydrous-N-Acetylmuramyl-tripeptide" [] "C26H41N5O14" 647.635 -2 "C[C@@H](C(N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC(C(=O)[O-])[NH3+])C([O-])=O)=O)NC([C@H](O[C@H]1([C@@H]([C@H](OC[C@@H]1NC(=O)C)CO)O))C)=O"
"CPD0-2287" "peptidoglycan dimer with pentapeptide and tripeptide stems (meso-diaminopimelate containing)" ["two linked disaccharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain)"] "C74H116N14O41" 1857.8 -4 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C([O-])=O)[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](OC2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(=O)[O-])C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-]"
"CPD0-2288" "three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) and tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)" [] "C111H167N21O58" 2723.646 -6 "CC2(C(=O)NC(C(NC(CCCC(C(=O)[O-])NC(=O)C(C)NC(=O)C5(CCCC(NC(C(NC(=O)C(CCCC(C(=O)[O-])[NH3+])NC(=O)C(CCC([O-])=O)NC(=O)C(C)NC(=O)C(C)OC8(C(OC1(C([N-]C(=[OH+])C)C(O)C(O)C(CO)O1))C(CO)OC(OC7(C(CO)OC(OC6(C(CO)OC(OC4(C(CO)OC(OC3(C(CO)O/C=C(C(OC(C(=O)N2)C)3)/NC(C)=O))C(NC(C)=O)C(O)4))C(NC(C)=O)C(OC(C(NC(C(NC(C(N5)=O)CCC(=O)[O-])=O)C)=O)C)6))C(NC(C)=O)C(O)7))C(NC(C)=O)8))C)=O)C(=O)[O-]))C(NC(C([O-])=O)C)=O)=O)CCC([O-])=O)"
"CPD0-2289" "rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate" [] "C69H113NO16P2" 1274.596 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP([O-])(=O)OP(=O)([O-])OC1(C(NC(C)=O)C(C(O)C(CO)O1)OC2(OC(C)C(O)C(O)C(O)2))"
"CPD0-2290" "O-acetyl-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate" [] "C71H115NO17P2" 1316.633 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP([O-])(=O)OP(=O)([O-])OC1(C(NC(C)=O)C(C(O)C(CO)O1)OC2(OC(C)C(O)C(O)C(OC(=O)C)2))"
"CPD0-2292" "an N-acetyl-D-glucosamine-(anhydrous)-N-acetylmuramoyl-tetrapeptide" [] null null -1 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-2293" "4-amino-4-deoxy-L-arabinose modified core oligosaccharide lipid A" [] "C167H293N3O92P4" 3939.011 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]4(O[C@H](CO[C@H]3(OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)3))[C@@H](O)[C@H](O)[C@@H](O)4))5))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP(O[C@@H]%12([C@@H]([C@H]([C@H](CO%12)[NH3+])O)O))([O-])=O)OC[C@@H]%13([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%13))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-2294" "enterobacterial common antigen-core oligosaccharide-lipid A (E. coli K-12 core type)" ["ECA-lipopolysaccharide (E. coli K-12 core type)", "ECA_LPS (E. coli K-12 core type)", "ECA(LPS) (E. coli K-12 core type)"] null null -13 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%20([C@H]([C@@H](O[C@H](CO[C@@]%19(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]%17(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]%16(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]%15(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]%14(O[C@H](CO[C@H]%13(O[C@H]([C@@H](O)CO[C@H]%12(O[C@@H](CO)[C@@H](O[C@@H]%11(O[C@H](C(=O)[O-])[C@@H](O[C@H]%10(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]9(O[C@H](CO)[C@@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O[C@@H]5(O[C@H](C(=O)[O-])[C@@H](O[C@H]4(O[C@H](C)[C@H](NC(C)=O)[C@H](O[R])[C@@H](O)4))[C@H](O)[C@H](NC(C)=O)5))[C@H](O)[C@@H](NC(C)=O)6))[C@@H](O)7))[C@H](O)[C@H](NC(C)=O)8))[C@H](O)[C@@H](NC(C)=O)9))[C@@H](O)%10))[C@H](O)[C@H](NC(C)=O)%11))[C@H](O)[C@@H](NC(C)=O)%12))[C@@H](O)[C@H](O)[C@H](O)%13))[C@@H](O)[C@H](O)[C@@H](O)%14)))[C@@H](O)%15))[C@H](O)%16))[C@H](O)%17))[C@H](O[C@]%18(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%18)C(=O)[O-])C%19))[C@H]%20OP([O-])([O-])=O)OC[C@@H]%21([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%21))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-2295" "inner core oligosaccharide-lipid A with Kdo(III) and L-rhamnose (E. coli)" [] "C145H251N2O74P4" 3330.442 -11 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]8([C@H]([C@@H](O[C@H](CO[C@@]7(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]2(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)2))[C@H](O)3))[C@H](O[C@]6(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]5(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O[C@H]4([C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O))[C@H](O)C5))C6)C(=O)[O-])C7))[C@H]8OP([O-])([O-])=O)OC[C@@H]9([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP(=O)([O-])[O-])O9))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-2296" "three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)" [] "C114H178N22O59" 2800.772 0 "CC(C(=O)NC(C(=O)O)C)NC(=O)C2(CCCC(C(=O)O)NC(=O)C(C)NC(=O)C5(CCCC(C(=O)O)NC(=O)C(C)NC(=O)C(CCCC(C(=O)O)N)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC8(C(OC1(C(NC(C)=O)C(O)C(O)C(CO)O1))C(CO)OC(OC7(C(CO)OC(OC6(C(CO)OC(OC4(C(CO)OC(OC3(C(CO)O/C=C(C(OC(C(NC(C(NC(C(N2)=O)CCC(O)=O)=O)C)=O)C)3)/NC(=O)C))C(NC(=O)C)C(O)4))C(NC(C)=O)C(OC(C(NC(C(=O)NC(C(N5)=O)CCC(O)=O)C)=O)C)6))C(NC(C)=O)C(O)7))C(NC(C)=O)8)))"
"CPD0-2298" "(S)-ureidoglycine" ["(S)-2-ureidoglycine", "(2S)-(carbamoylamino)glycine"] "C3H7N3O3" 133.107 0 "[C@H](NC(N)=O)([NH3+])C(=O)[O-]"
"CPD0-2303" "3-carboxybenzaldehyde" [] "C8H5O3" 149.126 -1 "C(=O)c1(cccc(C(=O)[O-])c1)"
"CPD0-2306" "casuarine" [] "C8H16NO5" 206.218 1 "C(O)[C@H]2([NH+]1(C[C@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)2))"
"CPD0-2330" "phosphatidylglycerol (dihexadec-9-enoyl, n-C16:1)" [] "C38H70O10P" 717.939 -1 "CCCCCC/C=C/CCCCCCCC(OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCC)=O"
"CPD0-2331" "(Z)-3-ureidoacrylate" ["(2Z)-3-(carbamoylamino)prop-2-enoate"] "C4H5N2O3" 129.095 -1 "C(\NC(N)=O)=C\C(=O)[O-]"
"CPD0-2332" "2,3-dihydroxybenzohydroxamoyl adenylate" [] "C17H18N6O10P" 497.337 -1 "C(OP(ONC(c1(cccc(O)c(O)1))=O)(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4)"
"CPD0-2336" "paraquat" ["methyl viologen", "gramoxone", "esgram"] "C12H14N2" 186.256 2 "C[n+]1(ccc(cc1)c2(cc[n+](C)cc2))"
"CPD0-2337" "2,3-dimethyl-1,4-naphthoquinone" [] "C12H10O2" 186.21 0 "Cc2(c(C)c(=O)c1(ccccc1c(=O)2))"
"CPD0-2338" "(Z)-3-ureidoacrylate peracid" ["ureidoacrylate peracid", "ureidoperacrylic acid", "(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid", "peroxy ureidoacrylate"] "C4H6N2O4" 146.102 0 "C(\NC(N)=O)=C\C(=O)OO"
"CPD0-2339" "(Z)-3-aminoacrylate" ["3-aminoacrylate", "aminoacrylate"] "C3H4NO2" 86.07 -1 "C(\N)=C\C(=O)[O-]"
"CPD0-2347" "adeninylpentylcobalamin" [] "C72H104N18O14PCo" 1534.622 1 "Cc6(c(C)cc5(n4([C@H]%11(O[C@H](CO)[C@@H](OP(=O)(O[C@@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(=O)N)[C@@H]7([C@@]%10(C)([C@](CC(=O)N)(C)[C@H](CCC(=O)N)C(/C(\C)=C9([C@](CC(=O)N)(C)[C@H](CCC(=O)N)C(\C=C8(C(C)(C)[C@H](CCC(=O)N)C(/C(\C)=C1\N([Co+](CCCCCn2(cnc3(c2ncnc(N)3)))[nH](c4)c5c6)7)=N\8))=N9))=N\%10))))O)[C@@H](O)%11))))"
"CPD0-2355" "dioctylamine" [] "C16H36N" 242.467 1 "CCCCCCCC[NH2+]CCCCCCCC"
"CPD0-2356" "La³⁺" ["lanthanum(III) cation", "lanthanum(3+)", "lanthanum(3+) ion", "lanthanum(III)"] "La" 138.905 3 "[La+3]"
"CPD0-2357" "furfural" [] "C5H4O2" 96.085 0 "C(=O)c1(occc1)"
"CPD0-2358" "6-phosphonouridine 5'-monophosphate" [] "C9H10N2O12P2" 400.132 -4 "C(OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(c(P([O-])([O-])=O)cc(=O)[nH]c1=O))O2)O)O)"
"CPD0-2359" "dihydrooxonate" [] "C4H4N3O4" 158.093 -1 "C1(C(=O)[O-])(NC(=O)NC(=O)N1)"
"CPD0-2360" "cumene" ["(1-methylethyl)benzene", "2-phenylpropane", "isopropylbenzene"] "C9H12" 120.194 0 "CC(C)c1(ccccc1)"
"CPD0-2362" "2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA" ["2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl-CoA"] "C29H38N7O18P3S" 897.637 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12(OC1\C=C/C=C\2))COP(=O)(OP(=O)(OC[C@@H]3([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O3)n5(c4(c(c(N)ncn4)nc5))))[O-])[O-]"
"CPD0-2363" "2-oxepin-2(3H)-ylideneacetyl-CoA" ["oxepin-CoA"] "C29H38N7O18P3S" 897.637 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C1(C\C=C/C=C\O1))COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD0-2364" "3-oxo-5,6-didehydrosuberyl-CoA" ["(5Z)-7-carboxy-3-oxohept-5-enoyl-CoA"] "C29H39N7O20P3S" 930.643 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C\C=C/CC(=O)[O-])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2367" "5-fluorouridine" [] "C9H11N2O6F" 262.194 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(cc(F)c(=O)[nH]c1=O))O2)O)O)"
"CPD0-2368" "2-aminopropanal" ["2-aminopropionaldehyde"] "C3H8NO" 74.102 1 "CC([NH3+])C=O"
"CPD0-2370" "S-(acet-2-yl)-glutathione" [] "C12H17N3O8S" 363.342 -2 "C(SCC([O-])=O)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD0-2375" "4-hydroxy-L-allo-threonine" [] "C4H9NO4" 135.119 0 "C(O)[C@H](O)[C@H]([NH3+])C(=O)[O-]"
"CPD0-2376" "SN-38G" [] "C28H27N2O11" 567.528 -1 "CCc2(c1(cc(ccc1nc3(c2Cn4(c(c5(COC([C@](CC)(c(cc34)5)O)=O))=O)))O[C@H]6([C@@H]([C@H]([C@@H]([C@@H](C([O-])=O)O6)O)O)O)))"
"CPD0-2377" "N⁷-methylguanine" ["7-MeG", "7-methylguanine", "2-amino-7-methyl-1,7-dihydro-6H-purin-6-one"] "C6H7N5O" 165.154 0 "Cn1(cnc2(nc([nH]c(=O)c12)N))"
"CPD0-2379" "glutathionylspermidine disulfide" ["(GspS)₂"] "C34H70N12O10S2" 871.121 4 "C([NH3+])CC[NH2+]CCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(NCC(NCCCC[NH2+]CCC[NH3+])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD0-2381" "methanetelluronate" ["methylated tellurite"] "CH3O3Te" 190.633 -1 "C[Te](=O)([O-])=O"
"CPD0-2383" "6-chloropurine" [] "C5H3N4Cl" 154.558 0 "c1(nc2(c([nH]1)c(Cl)ncn2))"
"CPD0-2386" "iron(II) sulfate" ["ferrous sulfate"] "Fe(SO4)" 151.905 0 null
"CPD0-2387" "magnesium sulfate heptahydrate" ["MgSO₄*7H₂O", "MgSO₄(H₂O)₇", "Epsom salt"] "Mg(SO4)(H2O)7" 246.46799 0 null
"CPD0-2389" "disodium hydrogenphosphate heptahydrate" ["sodium phosphate dibasic heptahydrate", "disodium phosphate heptahydrate"] "HNa2(PHO4)(H2O)7" 269.072 0 null
"CPD0-2390" "magnesium sulfate" [] "Mg(SO4)" 120.363 0 null
"CPD0-2391" "potassium sulfate" ["K₂SO₄"] "K2(SO4)" 174.254 0 null
"CPD0-2393" "zinc sulfate" ["ZnSO4"] "Zn(SO4)" 161.43799 0 null
"CPD0-2394" "manganese chloride" ["MnCl₂"] "MnCl2" 125.843994 0 null
"CPD0-2398" "ammonium molybdate" ["ammonium orthomolybdate"] "(NH4)2(MoO4)" 196.01399 0 null
"CPD0-2399" "N-tris(hydroxymethyl)methylglycine" ["tricine"] "C6H13NO5" 179.172 0 "C(O)C(CO)(CO)[NH2+]CC(=O)[O-]"
"CPD0-2400" "7-methyl-preQ₀" [] "C8H12N5O" 194.216 1 "Cn1(cc(C[NH3+])c2(c1nc(N)[nH]c(=O)2))"
"CPD0-2412" "disodium hydrogenphosphate" ["disodium phosphate"] "Na2(PHO4)" 141.959 0 null
"CPD0-2413" "4-nitrophenyl butanoate" ["p-nitrophenyl butyrate", "pNP-butyrate", "p-nitrophenyl butanoate", "p-nitrophenyl butyrate"] "C10H11NO4" 209.201 0 "CCCC(=O)Oc1(ccc([N+]([O-])=O)cc1)"
"CPD0-2414" "1-hydroxy-2-butanone" ["hydroxybutanone", "1-hydroxybutanone"] "C4H8O2" 88.106 0 "CCC(=O)CO"
"CPD0-2418" "iron(II) sulfate heptahydrate" ["ferrous sulfate heptahydrate", "iron(2+) sulfate heptahydrate"] "Fe(SO4)(H2O)7" 278.01 0 null
"CPD0-2419" "calcium nitrate tetrahydrate" [] "Ca(NO3)2(H2O)4" 236.15001 0 null
"CPD0-2420" "zinc sulfate heptahydrate" [] "Zn(SO4)(H2O)7" 287.54297 0 null
"CPD0-2422" "sodium acetate" [] "Na(C2H3O2)" 82.034 0 null
"CPD0-2427" "ammonium dihydrogen phosphate" [] "(NH4)(PH2O4)" 115.025 0 null
"CPD0-2430" "triethanolamine HCI" ["TEA-Hydrochloride", "2,2',2''-Nitrilotrisethanol hydrochloride", "2,2',2''-Nitrilotriethanol hydrochloride", "Tris(2-hydroxyethyl)amine hydrochloride"] "Cl(C6NH16O3)" 185.65001 0 null
"CPD0-2431" "sodium pyruvate" [] "Na(C5H8O)(C3H3O3)" 194.16301 0 null
"CPD0-2432" "sodium dihydrogen phosphate" ["monobasic sodium phosphate", "monosodium phosphate"] "Na(PH2O4)" 119.977 0 null
"CPD0-2433" "dipotassium hydrogen phosphate" ["K₂HPO₄", "dipotassium phosphate"] "K2(PHO4)" 174.17499 0 null
"CPD0-2434" "sodium citrate trihydrate" [] "Na(H2O)3(C6H5O7)" 266.136 0 null
"CPD0-2435" "cycloamylose" [] null null 0 null
"CPD0-2443" "calcium pantothenate" [] "Ca(C9NH16O5)2" 476.53802 0 null
"CPD0-2458" "phosphonocytosine" [] "C3H4N2O3P" 147.05 -1 "C1(=O)(N\C=C/P([O-])(=O)N1)"
"CPD0-2459" "triethanolamine" [] "C6H16NO3" 150.197 1 "C(O)C[NH+](CCO)CCO"
"CPD0-2460" "lactitol" ["importal", "4-O-β-D-galactopyranosyl-D-glucitol", "β-D-galactopyranosyl-(1→4)-D-glucitol", "D-lactitol"] "C12H24O11" 344.315 0 "C(O)[C@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@@H](O)1)O)O)CO)"
"CPD0-2461" "isoguanine" ["2-oxoadenine", "2-hydroxyadenine"] "C5H5N5O" 151.127 0 "c2(nc1(c([nH]c(nc(N)1)=O)[nH]2))"
"CPD0-2462" "(S)-4-amino-4,5-dihydro-2-furancarboxylate" ["(S)-4-amino-4,5-dihydro-2-furancarboxylic acid", "S-ADFA"] "C5H7NO3" 129.115 0 "C1(OC(/C(=O)[O-])=C/[C@@H]([NH3+])1)"
"CPD0-2463" "5-phospho-α-D-ribose 1,2-cyclic phosphate" ["5-phospho-α-D-ribosyl 1,2-cyclic phosphate", "α-D-ribose-1,2-cyclic-phosphate 5-phosphate"] "C5H7O10P2" 289.052 -3 "C(OP(=O)([O-])[O-])[C@H]1(O[C@H]2([C@@H]([C@@H]1O)OP(O2)([O-])=O))"
"CPD0-2464" "tryptamine guanosine carbamate" ["TpGc"] "C21H23N7O6" 469.456 0 "c2([nH]c1(ccccc1c2CCNC(=O)OC[C@H]5(O[C@@H](n3(cnc4(c(=O)[nH]c(N)nc34)))[C@H](O)[C@H](O)5)))"
"CPD0-2466" "3,4-dihydroxypent-3-en-2-one 5-phosphate" [] "C5H6O7P" 209.072 -3 "CC(C(/[O-])=C(COP(=O)([O-])[O-])\O)=O"
"CPD0-2467" "3-hydroxy-2,4-dioxopentyl phosphate" ["3-hydroxy-2,4-pentanedione phosphate", "3-hydroxy-5-phosphooxypentane-2,4-dione", "3-hydroxy-1-phosphooxypentane-2,4-dione"] "C5H7O7P" 210.08 -2 "CC(C(C(COP([O-])(=O)[O-])=O)O)=O"
"CPD0-2468" "3,4,4-trihydroxy-5-phosphooxypentan-2-one" ["3,4,4-trihydroxy-2-pentaone 5-phosphate", "P-TPO", "3,4,4-trihydroxy-2-pentanone 5-phosphate"] "C5H9O8P" 228.095 -2 "CC(C(C(O)(O)COP([O-])(=O)[O-])O)=O"
"CPD0-2471" "a [protein] C-terminal α-L-glutamate-α-L-glutamate" ["a [protein] α-L-glu-α-L-glu"] null null -3 "C([O-])(=O)CC[C@H](N[a protein])C(=O)N[C@@H](CCC([O-])=O)C(=O)[O-]"
"CPD0-2472" "(R)-NADHX" ["(6R)-6-β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide"] "C21H29N7O15P2" 681.445 -2 "C1(/N([C@H](O)CCC(/C(N)=O)=1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"CPD0-2474" "(S)-NADPHX" ["(6S)-6β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate"] "C21H28N7O18P3" 759.41 -4 "C5(/N([C@@H]1(O[C@@H]([C@H]([C@H]1O)O)COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](OP([O-])(=O)[O-])[C@H](O)4))(=O)[O-])(=O)[O-]))[C@@H](O)CCC(/C(=O)N)=5)"
"CPD0-2475" "methyl-2,3-dihydroxyphenylpropanoate" ["methyl-2,3-dihydroxyphenylpropionate"] "C10H12O4" 196.202 0 "COC(=O)CCc1(c(O)c(O)ccc1)"
"CPD0-2476" "3-phenylethylcatechol" [] "C14H14O2" 214.263 0 "c1(ccc(cc1)CCc2(c(O)c(O)ccc2))"
"CPD0-2477" "3-propylcatechol" ["1,2-benzenediol, 3-propyl-", "3-propylbenzene-1,2-diol"] "C9H12O2" 152.193 0 "CCCc1(cccc(O)c(O)1)"
"CPD0-2479" "α-D-ribose-1-methylphosphonate-5-triphosphate" [] "C6H11O16P4" 463.038 -5 "CP([O-])(=O)O[C@@H]1([C@@H]([C@@H]([C@H](O1)COP(OP(=O)([O-])OP(=O)([O-])[O-])([O-])=O)O)O)"
"CPD0-2480" "α-D-ribose-1-methylphosphonate 5-phosphate" [] "C6H11O10P2" 305.094 -3 "CP([O-])(=O)O[C@@H]1([C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)"
"CPD0-2482" "iron(III)-[N-(2,3-dihydroxybenzoyl)-L-serine trimer] complex" ["hydrolyzed ferric enterobactin complex", "ferric (2,3-dihydroxybenzoylserine)₃", "ferric N-(2,3-dihydroxybenzoyl)-L-serine trimer", "ferric-[N-(2,3-dihydroxybenzoyl)-L-serine trimer] complex"] "C30H22N3O16Fe" 736.361 -4 "C(O)[C@@H]5(NC(c1(cccc2(c1O[Fe-3]468(O2)(Oc3(cccc(c3O4)C(=O)N[C@@H](COC(=O)5)C(=O)OC[C@@H](C([O-])=O)NC(c7(c(O6)c(ccc7)O8))=O)))))=O)"
"CPD0-2483" "N-(2,3-dihydroxybenzoyl)-L-serine trimer" ["(2,3-dihydroxybenzoylserine)₃", "O-3-{O-3-[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(2,3-dihydroxybenzoyl)-L-seryl}-N-(2,3-dihydroxybenzoyl)-L-serine"] "C30H28N3O16" 686.562 -1 "c1(cc(O)c(O)c(c1)C(=O)N[C@@H](CO)C(OC[C@H](NC(=O)c2(cccc(O)c(O)2))C(OC[C@H](NC(=O)c3(cccc(O)c(O)3))C([O-])=O)=O)=O)"
"CPD0-2485" "β-D-galactofuranose" ["Galf"] "C6H12O6" 180.157 0 "C(O)[C@@H](O)[C@H]1([C@H](O)[C@@H](O)[C@@H](O1)O)"
"CPD0-2486" "α-D-galactofuranose" [] "C6H12O6" 180.157 0 "C(O)[C@@H](O)[C@H]1([C@H](O)[C@@H](O)[C@H](O1)O)"
"CPD0-2489" "2-hydroxy-3-nitropropionate" [] "C3H4NO5" 134.068 -1 "C([N+](=O)[O-])C(O)C(=O)[O-]"
"CPD0-2491" "5-bromo-4-chloro-3-indolyl β-galactoside" ["X-gal"] "C14H15NO6ClBr" 408.633 0 "c1(c(c(c2(c(c1)[nH]cc2O[C@H]3([C@H](C([C@H](C(CO)O3)O)O)O)))Cl)Br)"
"CPD0-2495" "5-methylcytidine" [] "C10H15N3O5" 257.246 0 "Cc1(c(N)nc(=O)n(c1)[C@H]2([C@@H]([C@@H]([C@@H](CO)O2)O)O))"
"CPD0-2496" "N⁴-methylcytidine" [] "C11H16N2O5" 256.258 0 "CNC1(\C=C/C(C(=O)/N=1)[C@H]2([C@@H]([C@@H]([C@@H](CO)O2)O)O))"
"CPD0-2497" "nitrofurazone" ["nitrofural"] "C6H6N4O4" 198.138 0 "C(/c1(oc([N+]([O-])=O)cc1))=N\NC(N)=O"
"CPD0-2498" "ethyl 2-(2-nitrophenoxy)acetate" [] "C10H11NO5" 225.201 0 "CCOC(COc1(ccccc1[N+](=O)[O-]))=O"
"CPD0-2499" "methyl β-D-glucoside 6-phosphate" [] "C7H13O9P" 272.148 -2 "CO[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP([O-])([O-])=O)O)O)O)"
"CPD0-2500" "4-nitrophenyl-α-D-galactopyranoside" ["p-nitrophenyl-α-D-galactopyranoside", "4-nitrophenyl-α-D-galactoside", "p-nitrophenyl-α-D-galactoside", "pNPαGal"] "C12H15NO8" 301.252 0 "C(O)[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1(ccc(cc1)[N+]([O-])=O))O2)"
"CPD0-2501" "N-monoacetylchitobiose 6'-phosphate" [] "C14H26N2O13P" 461.339 -1 "CC(=O)N[C@@H]1([C@@H](O)[C@@H]([C@@H](COP([O-])(=O)[O-])O[C@H]1O[C@H]2([C@H](O)[C@H](C(O)O[C@H](CO)2)[NH3+]))O)"
"CPD0-2503" "diammonium hydrogen phosphate" ["(NH₄)₂HPO₄", "diammonium phosphate"] "(NH4)2(PHO4)" 132.055 0 null
"CPD0-2504" "copper sulfate pentahydrate" ["CuSO₄(H₂O)₅"] "Cu(SO4)(H2O)5" 249.679 0 null
"CPD0-2505" "manganese(II) sulfate pentahydrate" ["MnSO₄(H₂O)₅"] "Mn(SO4)(H2O)5" 241.071 0 null
"CPD0-2506" "sodium tetraborate decahydrate" ["Na₂B₄O₇(H₂O)₁₀"] "Na2(B4O7)(H2O)10" 381.37408 0 null
"CPD0-2507" "calcium chloride dihydrate" ["CaCl₂(H₂O)₂"] "CaCl2(H2O)2" 147.016 0 null
"CPD0-2508" "ammonium heptamolybdate" ["(NH₄)₆Mo₇O₂₄ · 4H₂O", "ammonium paramolybdate", "ammonium heptamolybdate tetrahydrate"] "(NH4)6(Mo7O24)(H2O)4" 1235.8539 0 null
"CPD0-2511" "6-(glutathion-S-yl)-2-methylhydroquinone" ["GS-MHQ", "GS-methylhydroquinone"] "C17H22N3O8S" 428.436 -1 "Cc1(c(O)c(cc(O)c1)SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)"
"CPD0-2513" "a (glutathion-S-yl)-hydroquinone" ["a glutathionyl-hydroquinone", "GS-hydroquinone", "GS-HQ"] null null -1 "C(Sc1(c([R3])c(O)c([R2])c([R1])c(O)1))[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD0-2514" "5-(glutathion-S-yl)-1,2,4-trihydroxybenzene" ["GS-HHQ", "GS-hydroxy-p-hydroquinone"] "C16H20N3O9S" 430.409 -1 "C(Sc1(cc(c(cc(O)1)O)O))[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"CPD0-2515" "3-(glutathion-S-yl)-2-methyl-1,4-naphthohydroquinone" ["GS-menadiol"] "C21H24N3O8S" 478.496 -1 "Cc1(c(SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)c(O)c2(ccccc(c(O)1)2))"
"CPD0-2516" "tetraborate" [] "O7B4" 155.244 -2 "B1([O-])(OB2(OB([O-])OB(O1)O2))"
"CPD0-2517" "heptamolybdate" [] "O24Mo7" 1055.566 -6 "[Mo]469%10%12([O-][Mo+2]12([O-2][Mo+2]3%11(=O)(=O)([O-2][Mo+2]8(=O)(=O)([O-2][Mo+2]7(=O)(=O)([O-2][Mo+2]5(=O)(=O)([O-2][Mo+2]([O-2]1)(=O)(=O)([O-]234)[O-]56)([O-]789))([O-]%10))[O-]%11%12))(=O)(=O))"
"CPD0-2518" "(acetamidomethyl)phosphonate" ["2-N-acetamidomethylphosphonate"] "C3H7NO4P" 152.066 -1 "CC(=O)NCP(=O)([O-])O"
"CPD0-2521" "[(S)-1-aminoethyl]phosphonate" [] "C2H7NO3P" 124.056 -1 "C[C@@H]([NH3+])P([O-])([O-])=O"
"CPD0-2523" "2,4-dioxo-4-phenylbutanoate" ["2,4-dioxo-4-phenylbutyrate"] "C10H7O4" 191.163 -1 "c1(ccc(cc1)C(CC(C(=O)[O-])=O)=O)"
"CPD0-2526" "1-ethyl-4-aminobutanoate" ["1-ethyl-4-aminobutyrate"] "C6H14NO2" 132.182 1 "CCOC(=O)CCC[NH3+]"
"CPD0-2527" "4-anisidine" ["p-anisidine", "4-methoxyaniline", "para-anisidine"] "C7H9NO" 123.154 0 "COc1(ccc(N)cc1)"
"CPD0-2528" "4-ethoxyaniline" ["p-phenetidine"] "C8H11NO" 137.181 0 "CCOc1(ccc(cc1)N)"
"CPD0-2529" "2-aminofluorene" [] "C13H11N" 181.237 0 "c1(cc3(c(cc1)c2(c(cc(N)cc2)C3)))"
"CPD0-2530" "pentaerythritol tetranitrate" ["PETN"] "C5H8N4O12" 316.138 0 "C(ON(=O)=O)C(CON(=O)=O)(CON(=O)=O)CON(=O)=O"
"CPD0-2531" "1-hydroxy-2-naphthoyl-CoA" [] "C32H38N7O18P3S" 933.67 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(c2(ccc1(ccccc1c(O)2)))=O)COP(=O)(OP(=O)(OC[C@@H]3([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O3)n5(c4(c(c(N)ncn4)nc5))))[O-])[O-]"
"CPD0-2536" "α-D-glucopyranosyl-(1→2)-D-galactopyranose" ["2-O-α-D-glucopyranosyl-D-galactopyranose"] "C12H22O11" 342.299 0 "C(O)[C@H]2(OC(O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@@H](O)2)"
"CPD0-2538" "meso-lanthionine" [] "C6H12N2O4S" 208.232 0 "C([C@@H]([NH3+])CSC[C@H](C(=O)[O-])[NH3+])(=O)[O-]"
"CPD0-2539" "L-allocystathionine" [] "C7H14N2O4S" 222.259 0 "C([C@@H](C([O-])=O)[NH3+])SCC[C@@H]([NH3+])C([O-])=O"
"CPD0-2542" "p-nitrophenyl-β-glucoside 6-phosphate" [] "C12H14NO11P" 379.216 -2 "c1(c(ccc(c1)O[C@H]2([C@@H]([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])O2)O)O)O))[N+]([O-])=O)"
"CPD0-2543" "n-phenyltaurine" [] "C8H10NO3S" 200.232 -1 "C(S(=O)([O-])=O)CNc1(ccccc1)"
"CPD0-2544" "2-(4-pyridyl)ethanesulfonate" [] "C7H8NO3S" 186.205 -1 "c1(nccc(CCS(=O)(=O)[O-])c1)"
"CPD0-2545" "4-phenylbutane-1-sulfonate" ["4-phenyl-1-butanesulfonate"] "C10H13O3S" 213.271 -1 "C(S(=O)([O-])=O)CCCc1(ccccc1)"
"CPD0-2546" "1-decanesulfonate" ["decane-1-sulfonate"] "C10H21O3S" 221.334 -1 "CCCCCCCCCCS(=O)(=O)[O-]"
"CPD0-2547" "1-octanesulfonate" ["octane-1-sulfonate", "octanesulfonic acid"] "C8H17O3S" 193.28 -1 "CCCCCCCCS(=O)(=O)[O-]"
"CPD0-2549" "5-methyl-CTP" ["m⁵CTP"] "C10H14N3O14P3" 493.154 -4 "Cc1(c(N)nc(n(c1)[C@H]2([C@H](O)[C@@H]([C@@H](COP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])O2)O))=O)"
"CPD0-2550" "m⁵UTP" ["5-methyl-UTP"] "C16H18N4O3" 314.343 0 "CCN(CCO)c2(ccc(/N=N/c1(ccc([N+](=O)[O-])cc1))cc2)"
"CPD0-2551" "pseudouridine 5'-triphosphate" ["pseudo-UTP"] "C9H11N2O15P3" 480.112 -4 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@H]2([C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)O)O))"
"CPD0-2552" "m⁷GTP" ["7-methyl-GTP"] "C11H15N5O14P3" 534.186 -3 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)2))3))"
"CPD0-2554" "(R)-S-adenosyl-L-methionine" ["(R)-S-adenosyl-L-methionine"] "C15H23N6O5S" 399.444 1 "C[S+](C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))CC[C@@H](C(=O)[O-])[NH3+]"
"CPD0-2555" "L-leucyl-glycine" ["Leu-Gly"] "C8H16N2O3" 188.226 0 "CC(C)C[C@H]([NH3+])C(NCC([O-])=O)=O"
"CPD0-2556" "sulindac" [] "C20H16O3FS" 355.403 -1 "CC2(\C(c1(ccc(F)cc1C(/CC(=O)[O-])=2))=Cc3(ccc(S(C)=O)cc3))"
"CPD0-2557" "(2E,4E)-dec-2,4-dienoyl-CoA" ["trans-Δ², trans-Δ⁴-decadienoyl-CoA", "trans,trans-2,4-decadienoyl-CoA"] "C31H46N7O17P3S" 913.722 -4 "CCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPD0-2558" "2-hydroxycyclohepta-1,4,6-triene-1-carboxyl-CoA" [] "C29H38N7O18P3S" 897.637 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1(/C=C\C=C/CC(\O)=1))COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD0-2559" "2-hydroxycyclohepta-1,4,6-triene-1-carboxylate" [] "C8H7O3" 151.141 -1 "C1(\C=C/C(/C(=O)[O-])=C(C\C=1)/O)"
"CPD0-2560" "3,5-dihydroxybenzoyl-CoA" [] "C28H36N7O19P3S" 899.609 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(c1(cc(cc(O)c1)O))=O)COP(=O)(OP(=O)(OC[C@H]2(O[C@H]([C@@H]([C@@H]2OP([O-])(=O)[O-])O)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-]"
"CPD0-2565" "5-deazaflavin" ["deazaflavin"] "C11H7N3O2" 213.195 0 "c23(nc([nH]c(=O)c(cc1(c(cccc1)[nH]2))3)=O)"
"CPD0-2573" "3-acetyl-NADH" [] "C23H29N7O15P2" 705.467 -2 "CC(=O)[C@]3(O)([C@@H](O)[C@@H](O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@H]([C@H](O)[C@H](O)1)N2(\C=C/CC(/C(N)=O)=C\2)))3)n5(cnc4(c(N)ncnc45)))"
"CPD0-2575" "tretazicar" ["5-[aziridin-1-yl]-2,4-dinitrobenzamide", "CB-1954", "5-aziridinyl-2,4-dinitrobenzamide"] "C9H8N4O5" 252.186 0 "C2(CN(c1(cc(C(N)=O)c(cc1[N+](=O)[O-])[N+](=O)[O-]))2)"
"CPD0-2576" "nitrobenzodiazepine" ["NBDZ"] "C9H7N3O2" 189.173 0 "c1(ccc2(c(c1)\C=C/C(/[N+](=O)[O-])=N\N2))"
"CPD0-2577" "7-nitrocoumarin-3-carboxylate" [] "C10H4NO6" 234.145 -1 "C([O-])(=O)C1(C(=O)Oc2(c(C=1)ccc([N+](=O)[O-])c2))"
"CPD0-2579" "a mature peptidoglycan with D,D cross-links (meso-diaminopimelate containing)" [] null null -4 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R3])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@H](C)C(=O)N[C@H](CCC[C@@H](C(N[C@H](C)C(=O)[O-])=O)NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]5([C@H](C3(OCC(O3)[C@@H](O[C@@H]4(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)4))5))NC(=O)C))C)=O)C)C(=O)[O-])C(=O)[O-])=O)C(=O)[O-])=O"
"CPD0-2580" "a purine nucleotide phosphoramidate" [] null null -1 "[C@H]1([a purine base])(O[C@H](COP([O-])(=O)N)[C@@H](O)[C@@H](O)1)"
"CPD0-2581" "pseudomonate A" [] "C26H43O9" 499.62 -1 "CC(/C[C@H]2([C@H](O)[C@H](O)[C@@H](CC1(OC([C@H]([C@H](C)O)C)1))CO2))=C\C(OCCCCCCCCC([O-])=O)=O"
"CPD0-2582" "(3R)-3,4-dihydroxybutanal" ["D-3,4-dihydroxybutanal"] "C4H8O3" 104.105 0 "C(C=O)[C@@H](O)CO"
"CPD0-2583" "GlcNAc-1,6-anhMurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala-D-Ala" ["GlcNAc-anhMurNAc-pentapeptide"] "C40H62N8O21" 990.971 -2 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCC[C@H](C(=O)[O-])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C)C(=O)[O-]"
"CPD0-2585" "immucillin-A 5'-triphosphate" ["ImmA-TP", "immucillin-A triphosphate"] "C10H14N6O12P3" 503.175 -3 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3([NH2+][C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-2587" "anthraquinone-2-sulfonate" [] "C14H7O5S" 287.266 -1 "c1(ccc2(c(=O)c3(cc(S(=O)(=O)[O-])ccc(c(=O)c(c1)2)3)))"
"CPD0-2588" "anthraquinone-2,6-disulfonate" ["9,10-anthraquinone-2,6-disulfonate", "AQDS"] "C14H6O8S2" 366.317 -2 "c1(c(S([O-])(=O)=O)cc2(c(=O)c3(ccc(S([O-])(=O)=O)cc(c(=O)c(c1)2)3)))"
"CPD0-2590" "naphthalen-1-yl propanoate" ["α-naphthyl propionate"] "C13H12O2" 200.237 0 "CCC(=O)Oc1(cccc2(ccccc12))"
"CPD0-2591" "naphthalen-1-yl butanoate" ["1-naphthyl butyrate", "α-naphthyl butyrate"] "C14H14O2" 214.263 0 "CCCC(=O)Oc1(cccc2(ccccc12))"
"CPD0-2595" "2-hydroxypropyl-β-cyclodextrin" ["HP-β-CD"] "C63H112O42" 1541.553 0 "CC(O)COC[C@H]2(O[C@@H]3(O[C@@H]8([C@@H](COCC(O)C)O[C@H](O[C@H]1([C@@H](O)[C@H](O)[C@H](O[C@H](COCC(O)C)1)O[C@H]7([C@@H](O)[C@@H]([C@@H](O[C@@H]6([C@@H](COCC(C)O)O[C@H](O[C@@H]5([C@@H](COCC(O)C)O[C@H](O[C@@H]4([C@@H](COCC(C)O)O[C@H](O[C@H]2[C@@H](O)[C@@H]3O)[C@H]([C@H](O)4)O))[C@H]([C@H](O)5)O))[C@@H](O)[C@H](O)6))O[C@H](COCC(O)C)7)O)))[C@H]([C@H](O)8)O)))"
"CPD0-2596" "N-pantoylglycyl-2-aminoethanethiol" ["Gly-Pan"] "C10H20N2O4S" 264.339 0 "CC([C@@H](O)C(=O)NCC(=O)NCCS)(C)CO"
"CPD0-2597" "faropenem" ["(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid", "(+)-(5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid", "fropenem"] "C12H14NO5S" 284.306 -1 "C[C@@H](O)[C@H]1(C(=O)N3([C@@H]1SC(/[C@H]2(CCCO2))=C(C([O-])=O)/3))"
"CPD0-2598" "AM-112" [] "C14H22N2O5" 298.338 0 "C[C@@H](O)[C@@H]1(C(N2(C(/C(=O)[O-])=C(C(C)(C)CCC[NH3+])/O[C@H]12))=O)"
"CPD0-2599" "mecillinam" ["FL 1060"] "C15H22N3O3S" 324.417 -1 "CC1(C)(S[C@H]3(N([C@@H](C(=O)[O-])1)C(=O)[C@@H](/N=C/N2(CCCCCC2))3))"
"CPD0-2600" "doripenem" [] "C15H24N4O6S2" 420.498 0 "C[C@H]3(C(/S[C@H]1(C[C@@H](CNS(N)(=O)=O)[NH2+]C1))=C(C(=O)[O-])\N2(C(=O)[C@@H]([C@H]23)[C@H](C)O))"
"CPD0-2601" "ceftobiprole" [] "C20H21N8O6S2" 533.556 -1 "C2(N([C@@H]1(CC[NH2+]C1))C(=O)C(\C2)=C/C5(/CS[C@@H]4([C@H](NC(=O)C(/c3(nc(N)sn3))=N/[O-])C(=O)N4C(/C(=O)[O-])=5)))"
"CPD0-2602" "cefepime" [] "C19H24N6O5S2" 480.556 0 "C[N+]1(CCCC1)CC4(\CS[C@@H]3([C@H](NC(=O)C(/c2(nc(N)sc2))=N/OC)C(=O)N3C(/C(=O)[O-])=4))"
"CPD0-2603" "enduracidin" [] "C106H135N26O31Cl3" 2375.747 0 "CC(C)CCCC/C=C/C=C\C(=O)NC%10(C(C9(OC(C(c1(ccc(O)cc1))NC(C(NC(C(CC2(NC([NH3+])NC2))NC(CNC(C(c3(cc(Cl)c(O)c(Cl)c3))NC(C(CO)NC(C(c4(cc(Cl)c(O)cc4))NC(C(CC5(NC(NC5)=N))NC(C(CCCNC(N)=O)NC(C(C(C)O)NC(C(c6(ccc(O)cc6))NC(C(c7(ccc(O)cc7))NC(C(C(C)O)NC(=O)C(NC(C(c8(ccc(O)cc8))NC(C9NC%10=O)=O)=O)CCCN)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)C)=O)=O))C([O-])=O)"
"CPD0-2604" "macarbomycin" [] "C69H106N5O35P" 1596.583 -2 "CC(/CC/C=C/C(C)(C)CCC(CC1(C(CCCC(C)(C)1)=C))=C)=C\CO[C@@H](C(=O)[O-])COP(=O)([O-])O[C@@H]2([C@@H]([C@H]([C@@](O)(C)[C@@H](C(N)=O)O2)OC(N)=O)O[C@H]4([C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3([C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O))O4)O[C@H]5([C@@H]([C@H]([C@@H]([C@@H](CO)O5)O[C@H]7([C@@H]([C@H]([C@H]([C@@H](C(NC6(/C(CCC(\O)=6)=O))=O)O7)O)O)O))O)NC(C)=O))O)NC(C)=O))"
"CPD0-2605" "chlorobiphenyl vancomycin" [] "C78H82N9O24Cl3" 1635.911 0 "CC(C)C[C@H](C(NC%12(C(N[C@@H](CC(N)=O)C(NC5(C(N[C@H]3(C(NC(C(NC(C(=O)[O-])c1(cc(cc(c1c2(c(ccc(c2)3)O))O)O))=O)[C@@H](c4(ccc(c(c4)Cl)Oc6(cc5cc(c6O[C@H]7([C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O[C@H]%10(C[C@@](Nc9(ccc(c8(ccc(Cl)cc8))cc9))(C)[C@@H]([C@H](C)O%10)O)))Oc%11(c(Cl)cc(cc%11)[C@H]%12O))))O)=O))=O))=O)=O))=O)[NH2+]C"
"CPD0-2606" "ristocetin" [] "C95H112N8O44" 2069.957 2 "Cc%10(c%11(Oc%17(c(O)ccc([C@@H]([NH3+])C(=O)N[C@@H]%12([C@@H](c%16(ccc(Oc9(c(O[C@@H]3(O[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2(O[C@H]([C@@H]([C@H]([C@@H](O[C@H]1([C@@H](O)[C@H](O)[C@H](O)CO1))2)O)O)CO))3)COC4([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)))c8(Oc5(ccc(cc5)[C@@H](O[C@H]6(O[C@@H](C)[C@H](O)[C@H]([NH3+])C6))[C@H]%13(C(=O)N[C@@H](c%15(cc(O)cc(O[C@H]7([C@@H](O)[C@H]([C@@H]([C@@H](CO)O7)O)O))c(c%14(c(O)ccc([C@@H](NC(=O)[C@@H](c(c8)c9)NC(=O)[C@H](c(cc(O)%10)c%11)NC(=O)%12)C(=O)N%13)c%14))%15))C(OC)=O)))))cc%16))O))c%17)))"
"CPD0-2607" "DCB-PV" ["N(4)-alkylated 3,4-dichlorobenzyloxybenzyl derivative of glycopeptide putrescinyl vancomycin"] "C83H95N11O24Cl4" 1772.535 2 "CC(C)C[C@H](C(NC%12(C(N[C@@H](CC(N)=O)C(NC5(C(N[C@H]3(C(NC(C(NC(C(=O)NCCCC[NH3+])c1(cc(cc(c1c2(c(ccc(c2)3)O))O)O))=O)[C@@H](c4(ccc(c(c4)Cl)Oc6(cc5cc(c6O[C@H]7([C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O[C@H]%10(C[C@@](Nc9(ccc(OCc8(cc(Cl)c(Cl)cc8))cc9))(C)[C@@H]([C@H](C)O%10)O)))Oc%11(c(Cl)cc(cc%11)[C@H]%12O))))O)=O))=O))=O)=O))=O)[NH2+]C"
"CPD0-2608" "amoxicillin" [] "C16H19N3O5S" 365.403 0 "CC2(C)(S[C@@H]3([C@H](NC([C@H]([NH3+])c1(ccc(O)cc1))=O)C(=O)N([C@@H](C(=O)[O-])2)3))"
"CPD0-2609" "cephapirin" [] "C17H16N3O6S2" 422.45 -1 "CC(=O)OCC2(\CS[C@@H]3([C@H](NC(CSc1(ccncc1))=O)C(=O)N(C(/C(=O)[O-])=2)3))"
"CPD0-2610" "cefaclor" ["3-chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid", "cefaclor anhydrous", "cefaclorum", "cephaclor"] "C15H14N3O4SCl" 367.806 0 "C2(S[C@@H]3([C@H](NC([C@H]([NH3+])c1(ccccc1))=O)C(=O)N(C(\C([O-])=O)=C2/Cl)3))"
"CPD0-2611" "meropenem" [] "C17H25N3O5S" 383.462 0 "C[C@H]3(C(/S[C@@H]1(C[NH2+][C@H](C(=O)N(C)C)C1))=C(C([O-])=O)\N2(C(=O)[C@@H]([C@@H]23)([C@H](C)O)))"
"CPD0-2612" "cefoselis sulfate" ["FK037"] null null -2 "CO\N=C(c1(nc(N)sc1))/C(=O)N[C@@H]3(C(=O)N4(C(/C(=O)[O-])=C(CN2(\C=C/C(N(CCO)2)=[NH2+]))/CS[C@H]34)).O=S([O-])([O-])=O"
"CPD0-2613" "DQ-2556" [] "C22H19N7O6S2" 541.555 0 "CO\N=C(c1(csc(N)n1))/C(N[C@@H]4(C(N5(C(/C(=O)[O-])=C(C[n+]3(ccc(c2(cnco2))cc3))/CS[C@H]45))=O))=O"
"CPD0-2614" "cefazolin" [] "C14H13N8O4S3" 453.488 -1 "Cc1(sc(nn1)SCC3(CS[C@@H]4([C@H](NC(Cn2(nnnc2))=O)C(=O)N(C(C([O-])=O)=3)4)))"
"CPD0-2615" "cephalosporin derivative compound 6" [] "C40H57N10O17S" 982.007 -3 "C[C@@H](NC(=O)C)C(=O)N[C@H](C([O-])=O)CCC(=O)NC(CCCC[NH3+])C(=O)N[C@@H]1(C(=O)N2(C(/C(=O)[O-])=C(CC[C@H](NC(CC[C@H](NC(=O)C)C([O-])=O)=O)C(N[C@H](C(N[C@H](C([O-])=O)C)=O)C)=O)/CS[C@H]12))"
"CPD0-2617" "dTDP-6-deoxy-α-D-glucose" ["dTDP-α-D-quinovose"] "C16H24N2O15P2" 546.317 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@H](C)[C@@H](O)[C@H](O)[C@@H](O)2))O3))"
"CPD0-2621" "citric acid monohydrate" [] "H3(H2O)(C6H5O7)" 210.14 0 null
"CPD0-2622" "ammonium sodium hydrogenphosphate tetrahydrate" ["NaNH₄HPO₄ · 4H2O", "ammonium sodium phosphate dibasic tetrahydrate"] "(NH4)Na(PHO4)(H2O)4" 209.06699 0 null
"CPD0-2624" "4-hydroxy-3-nitrophenylacetaldehyde" [] "C8H7NO4" 181.148 0 "C(=O)Cc1(ccc(O)c([N+]([O-])=O)c1)"
"CPD0-2628" "2-((2-bromoethyl)-2-{[(2-hydroxyethyl)amino]carbonyl}-4,6-dinitroanilino)ethyl methanesulfonate" [] "C14H19N4O9SBr" 499.289 0 "CS(=O)(=O)OCCN(CCBr)c1(c([N+]([O-])=O)cc([N+]([O-])=O)cc(C(=O)NCCO)1)"
"CPD0-2629" "benzethonium" [] "C27H42NO2" 412.634 1 "CC(C)(C)CC(C)(C)c1(ccc(cc1)OCCOCC[N+](C)(C)Cc2(ccccc2))"
"CPD0-2630" "dimethyldioctadecylammonium" [] "C38H80N" 551.057 1 "CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C"
"CPD0-2631" "sulfanilamide" [] "C6H8N2O2S" 172.201 0 "c1(cc(S(N)(=O)=O)ccc1N)"
"CPD0-2633" "5-bromo-2'-deoxyuridine" ["dBU", "5-bromodeoxyuridine"] "C9H11N2O5Br" 307.1 0 "C(O)[C@@H]2([C@H](C[C@H](n1(cc(Br)c(=O)[nH]c1=O))O2)O)"
"CPD0-2634" "pGp" ["guanosine 3',5'-bis(dihydrogen phosphate)", "guanosine 3',5'-bisphosphate", "guanosine 5'-phosphate,3'-phosphate", "guanosine 3'-phosphate 5'-phosphate"] "C10H11N5O11P2" 439.171 -4 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(cnc2(c(=O)[nH]c(N)nc12)))[C@H](O)[C@H](OP([O-])([O-])=O)3)"
"CPD0-2635" "gemcitabine 5'-triphosphate" ["dF-dCTP"] "C9H10N3O13F2P3" 499.108 -4 "C(OP([O-])(=O)OP([O-])(=O)OP(=O)([O-])[O-])[C@@H]2([C@H](C(F)(F)[C@H](n1(ccc(N)nc1=O))O2)O)"
"CPD0-2636" "β-D-allose 1-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(O[C@@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)[C@H](O)1)"
"CPD0-2637" "β-D-galactose 1-phosphate" ["β-D-galactopyranse 1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H](O)1)"
"CPD0-2643" "2-hydroxy-dADP" ["2-OH-dADP"] "C10H12N5O10P2" 424.18 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)nc(O)n2)))C[C@H](O)3)"
"CPD0-2646" "cyclic enterobacterial common antigen" ["cyclic ECA", "ECA_cyc"] "C96H144N12O60" 2426.238 -4 "C[C@H]4(O[C@@H]3(O[C@H]%13([C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]1([C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H](CO)1)O[C@@H]2([C@@H](O)[C@H](O[C@H](C)[C@H](NC(C)=O)2)O[C@H]%12([C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]%11([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]%10([C@@H](O)[C@@H](O[C@H]9([C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]8([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]7([C@@H](O)[C@@H](O[C@H]6([C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]5([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]([C@@H](O)3)[C@@H](NC(C)=O)4)O[C@H](CO)5))O[C@H](C(=O)[O-])6))O[C@H](C)[C@H](NC(C)=O)7))O[C@H](CO)8))O[C@H](C(=O)[O-])9))O[C@H](C)[C@H](NC(C)=O)%10))O[C@H](CO)%11))O[C@H](C(=O)[O-])%12))))O[C@H](C(=O)[O-])%13)))"
"CPD0-2648" "D-cycloserine phosphate" ["Seromycin"] "C3H6N2O5P" 181.065 -1 "C1(O/N=C([C@H]([NH3+])1)/OP([O-])(=O)[O-])"
"CPD0-2649" "L-methionyl-L-proline dipeptide" ["Met-Pro"] "C10H18N2O3S" 246.324 0 "CSCC[C@H]([NH3+])C(N1([C@@H](CCC1)C(=O)[O-]))=O"
"CPD0-2650" "L-methionyl-L-prolyl-L-alanine tripeptide" ["Met-Pro-Ala"] "C13H23N3O4S" 317.402 0 "C[C@@H](C([O-])=O)NC([C@H]1(N(C([C@H](CCSC)[NH3+])=O)CCC1))=O"
"CPD0-2651" "L-methionyl-L-alanyl-L-alanine tripeptide" ["Met-Ala-Ala"] "C11H21N3O4S" 291.365 0 "C[C@@H](C(N[C@H](C([O-])=O)C)=O)NC([C@@H]([NH3+])CCSC)=O"
"CPD0-2652" "phosphatidylglycerolphosphate (1-palmitoyl, 2-oleoyl)" ["1-palmitoyl-2-oleoyl-sn-glycero-3-[phospho-rac-(1-glycerol)]"] "C40H75O13P2" 825.972 -3 "CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](COP([O-])(=O)OCC(O)COP([O-])(=O)[O-])COC(CCCCCCCCCCCCCCC)=O"
"CPD0-2654" "a pyruvoyl cofactor" ["a pyruvoyl group"] null null 0 "CC(=O)C([a protein])=O"
"CPD0-2655" "3-dehydro-1-O-methyl-β-D-glucose" ["methyl β-3-keto-D-glucoside"] "C7H12O6" 192.168 0 "CO[C@@H]1(O[C@H](CO)[C@@H](O)C(=O)[C@@H](O)1)"
"CPD0-2656" "3-dehydro-1-O-methyl-α-D-gulose" ["methyl α-3-keto-D-guloside"] "C7H12O6" 192.168 0 "CO[C@H]1(O[C@H](CO)[C@H](O)C(=O)[C@@H](O)1)"
"CPD0-2657" "3-dehydro-1-O-methyl-α-D-glucose" ["methyl α-3-keto-D-glucoside"] "C7H12O6" 192.168 0 "CO[C@H]1(O[C@H](CO)[C@@H](O)C(=O)[C@@H](O)1)"
"CPD0-2658" "3-dehydro-1-O-methyl-β-D-gulose" ["methyl β-3-keto-D-guloside"] "C7H12O6" 192.168 0 "CO[C@@H]1(O[C@H](CO)[C@H](O)C(=O)[C@@H](O)1)"
"CPD0-2659" "1-(5-((4-(3-(trifluoromethyl) phenyl)piperazin-1-yl) sulfonyl) indolin-1-yl) ethan-1-one" ["sulfonyl piperazine"] "C21H22N3O3F3S" 453.478 0 "CC(=O)N1(c2(ccc(cc(CC1)2)S(=O)(=O)N4(CCN(c3(cccc(C(F)(F)F)c3))CC4)))"
"CPD0-2660" "α-L-Fuc-(1->3)-α-D-Glc-PP-Und" ["α-L-fucosyl-(1->3)-α-D-glucopyranosyl-diphosphoundecaprenol"] "C67H110O16P2" 1233.544 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O))[C@@H](O)2)"
"CPD0-2661" "2/3-O-Ac-α-L-Fuc-(1→3)-α-D-Glc-PP-Und" ["2/3-O-acetyl-α-L-fucosyl-(1→3)-α-D-glucopyranosyl-diphosphoundecaprenol"] "C69H112O17P2" 1275.581 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)OC(=O)C))[C@@H](O)2)"
"CPD0-2662" "2-O-acetyl-L-fucosyl-(1->3)-β-D-glucopyranosyl-diphosphoundecaprenol" [] "C69H112O17P2" 1275.581 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)OC(=O)C))[C@@H](O)2)"
"CPD0-2663" "3-O-acetyl-L-fucosyl-(1->3)-α-D-glucopyranosyl-diphosphoundecaprenol" [] "C69H112O17P2" 1275.581 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)OC(=O)C)O))[C@@H](O)2)"
"CPD0-2664" "α-L-Fuc-(1→4)-2/3-O-Ac-α-L-Fuc-(1→3)-α-D-Glc-PP-Und" ["α-L-fucosyl-(1→4)-2/3-O-acetyl-α-L-fucosyl-(1→3)-α-D-glucopyranosyl-diphosphoundecaprenol"] "C75H122O21P2" 1421.724 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O[C@H]2([C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O))O)OC(=O)C))[C@@H](O)3)"
"CPD0-2665" "α-D-Gal-(1→3)-α-L-Fuc-(1→4)-2/3-O-Ac-α-L-Fuc-(1->3)-α-D-Glc-PP-Und" ["α-D-galactosyl-(1→3)-α-L-fucosyl-(1→4)-2/3-O-acetyl-α-L-fucosyl-(1->3)-α-D-glucopyranosyl-diphosphoundecaprenol"] "C81H132O26P2" 1583.866 -2 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/COP(=O)([O-])OP(=O)([O-])O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O[C@H]2([C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O[C@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))O))O)OC(=O)C))[C@@H](O)4)"
"CPD0-2666" "2-O-Ac-α-D-Gal-(1→3)-α-L-Fuc-(1→4)-2/3-O-Ac-α-L-Fuc-(1→3)-α-D-Glc-PP-Und" ["2-O-acetyl-α-D-galactosyl-(1→3)-α-L-fucosyl-(1→4)-2/3-O-acetyl-α-L-fucosyl-(1→3)-α-D-glucopyranosyl-diphosphoundecaprenol"] "C83H134O27P2" 1625.903 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3(O[C@@H](C)[C@@H](O[C@@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](OC(=O)C)2))O)C))[C@@H](OC(=O)C)[C@H](O)3))[C@@H](O)4))([O-])=O"
"CPD0-2667" "1-O-methyl-β-D-gulose" [] "C7H14O6" 194.184 0 "CO[C@@H]1(O[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)1)"
"CPD0-2668" "1-O-methyl-β-D-glucose" [] null null 0 null
"CPD0-2669" "1-O-methyl-α-D-glucose" [] null null 0 null
"CPD0-2676" "2-deoxyglucose 1-phosphate" [] null null 0 null
"CPD0-2677" "L-3-hydroxy-4-trans-decenoyl-CoA" [] null null 0 null
"CPD0-2678" "D-3-hydroxy-4-trans-decenoyl-CoA" [] null null 0 null
"CPD0-2679" "2-cis-octenoyl-CoA" [] null null 0 null
"CPD0-2681" "N⁴-acetylcytosine" [] null null 0 null
"CPD0-2682" "(E)-2-fluoro-p-hydroxycinnamate" [] null null 0 null
"CPD0-2683" "D-xyluronate" [] null null 0 null
"CPD0-2684" "1L-myo-inositol 1-monophosphate" [] null null 0 null
"CPD0-2685" "carolacton" [] null null 0 null
"CPD0-2689" "obafluoridin" [] null null 0 null
"CPD0-2690" "feruloyl amide" [] null null 0 null
"CPD0-2691" "coumaroyl amide" [] null null 0 null
"CPD0-2692" "ppApp" ["(p)ppApp"] null null 0 null
"CPD0-2693" "uridine 3'-5'-bisphosphate" [] null null 0 null
"CPD0-2694" "nitrofurantoin" [] "C8H6N4O5" 238.159 0 "C(/c1(oc([N+]([O-])=O)cc1))=N\N2(CC(=O)NC(=O)2)"
"CPD0-2695" "2-nitrofuran" [] "C4H3NO3" 113.073 0 "c1(cc([N+]([O-])=O)oc1)"
"CPD0-2696" "nifuroxime" [] null null 0 null
"CPD0-2697" "N-methyl-N-picrylnitramine" ["tetryl"] null null 0 null
"CPD0-2698" "2,3-dichloro-1,4-naphthoquinone" ["dichlone"] null null 0 null
"CPD0-2699" "2-hydroxy-3-methyl-1,4-naphthoquinone" [] null null 0 null
"CPD0-2700" "N⁶-(1-carboxyethyl)-L-lysine" ["CEL", "N^ε-(carboxyethyl)lysine"] "C9H18N2O4" 218.25201 0 "CC(C(O)=O)NCCCC[C@H](N)C(O)=O"
"CPD0-2701" "aceneuramate" ["N-acetyl-keto-neuraminic acid", "N-acetyl-keto-neuraminate", "aldehydo-N-acetylneuraminate", "(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoate"] "C11H18NO9" 308.264 -1 "CC(=O)N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO"
"CPD0-2702" "aldehydo-2-keto-3-deoxynonanoate" ["KDN"] null null 0 null
"CPD0-2703" "2-keto-3-deoxyxylonate" [] null null 0 null
"CPD0-2705" "6-phospho-β-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine" ["N-monoacetylchitobiose 6-phosphate"] "C14H26N2O13P" 461.339 -1 "CC(=O)N[C@H]1(C(O)O[C@H](CO)[C@H]([C@H](O)1)O[C@@H]2(O[C@@H]([C@@H](O)[C@H](O)[C@@H]([NH3+])2)COP([O-])(=O)[O-]))"
"CPD0-2706" "diacetyl-chitotriose-phosphate" [] null null 0 null
"CPD0-2708" "tryptamine adenosine phosphoramidate monoester" [] null null 0 null
"CPD0-2709" "adenosine 5'-indole-3-propionic adenylate" [] null null 0 null
"CPD0-2711" "benzamidoxime" [] null null 0 null
"CPD0-2712" "ethidium bromide" [] "Br(C21N3H20)" 394.313 0 "CC[n+]2(c(c1(c(ccc(N)c1)c3(ccc(N)cc23)))c4(ccccc4)).[Br-]"
"CPD0-2714" "bis(L-histidinate)nickel(II)" ["Ni(II)-(L-His)₂", "bis(histidino)nickel"] "C12H18N6O4Ni" 369.012 2 "c1([nH]cnc(C[C@@H](C(O)=O)N)1).c2([nH]cnc(C[C@@H](C(O)=O)N)2).[Ni+2]"
"CPD0-2717" "N-acetyl-α-D-glucosaminyl-diphosphate-diacylglycerol" ["GlcNAc-PP-DAG"] null null -2 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OP(OP([O-])(=O)OC[C@H](COC([R1])=O)OC(=O)[R2])([O-])=O)1)"
"CPD0-2718" "a peptidoglycan with D,D cross-links (meso-diaminoepimelate containing)" [] null null -6 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]4(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](CCC[C@@H](C(N[C@H](C)C(=O)[O-])=O)NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)2))3))C)=O)C)C(=O)[O-])C(=O)[O-])C(=O)[O-])=O)C)[C@@H](NC(=O)C)4))([O-])=O)(=O)[O-]"
"CPD0-2726" "1,N⁶-α-hydroxypropanoadenine in DNA" [] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]4(O[C@@H](n3(c2(c(C1(\N(CCC(O)\N=1)\C=N/2))nc3)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])4)"
"CPD0-341" "S-succinyl-dihydrolipoamide" [] "C12H20NO4S2" 306.414 -1 "C(N)(=O)CCCC[C@H](SC(=O)CCC(=O)[O-])CCS"
"CPD0-441" "fosmidomycin" [] "C4H9NO5P" 182.093 -1 "C(N(O)C=O)CCP([O-])(O)=O"
"CPD0-621" "iron(III)-coprogen" ["ferric coprogen"] "C35H53N6O13Fe" 821.683 0 "CC(/CCO)=C\C(N(CCC[C@@H]1(NC(=O)[C@@H](NC(=O)1)CCCN([O-])C(=O)/C=C(C)/CCOC([C@@H](NC(=O)C)CCCN([O-])C(=O)/C=C(C)/CCO)=O))[O-])=O.[Fe+3]"
"CPD0-881" "N-acetyl-D-muramate 6-phosphate" ["MurNAc-6-P"] "C11H17NO11P" 370.229 -3 "C[C@@H](O[C@@H]1([C@H](C(O[C@@H]([C@H]1O)COP([O-])(=O)[O-])O)NC(=O)C))C([O-])=O"
"CPD0-882" "1,6-anhydro-N-acetyl-β-D-muramate" ["1,6-anhMurNAc"] "C11H16NO7" 274.25 -1 "C[C@H](C([O-])=O)O[C@H]2([C@H](O)[C@H]1(CO[C@H](O1)[C@H](NC(C)=O)2))"
"CPD0-888" "4-deoxy-4-formamido-α-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate" ["undecaprenyl phosphate-L-Ara4-Formyl-N", "undecaprenyl phosphate-α-L-Ara4FN", "4-deoxy-4-formamido-α-L-arabinopyranosyl undecaprenyl phosphate"] "C61H99NO8P" 1005.429 -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP([O-])(=O)O[C@H]1([C@@H]([C@@H](O)[C@@H](NC=O)CO1)O)"
"CPD0-889" "N-(4-aminobenzoyl)-L-glutamate" ["4-aminobenzoyl-glutamate", "pABA-Glu", "N-(para-aminobenzoyl)-L-glutamate", "N-(4-aminobenzoyl)-L-glutamic acid", "p-aminobenzoyl glutamate"] "C12H12N2O5" 264.237 -2 "C([O-])(=O)CCC(NC(=O)c1(ccc(cc1)N))C(=O)[O-]"
"CPD0-903" "N-ethylsuccinimide" ["ethylsuccinimide", "succinimide, N-ethyl"] "C6H9NO2" 127.143 0 "CCN1(C(CCC1=O)=O)"
"CPD0-914" "5'-O-[N-(L-aspartyl)sulfamoyl]adenosine" [] "C14H17N7O9S" 459.39 -2 "C(OS(=O)(=O)[N-]C(=O)[C@@H](N)CC(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-915" "(L-aspartyl)adenylate" ["L-aspartyl-adenylate"] "C14H18N6O10P" 461.304 -1 "C([C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))OP(OC([C@H](CC([O-])=O)[NH3+])=O)([O-])=O"
"CPD0-916" "aspartyl-phosphonate-adenosine" [] "C15H20N6O9P" 459.332 -1 "C(OP(CC(=O)[C@@H]([NH3+])CC(=O)[O-])([O-])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"CPD0-918" "L-histidine hydroxamate" [] "C6H11N4O2" 171.178 1 "C1(\N=C(C[C@@H](C(=O)NO)[NH3+])/C=N\1)"
"CPD0-919" "IDP-ribose" [] "C15H20N4O15P2" 558.288 -2 "C([C@H]1(O[C@H]([C@@H]([C@@H]1O)O)O))OP(OP(OC[C@H]2(O[C@H]([C@@H]([C@@H]2O)O)n3(cnc4(c([nH+]c[n-]c34)=O))))(=O)[O-])(=O)[O-]"
"CPD0-920" "indolmycin" ["indolemycin", "PA155A", "TAK 083", "(1R,5S)-(-)-5-(1-indol-3-ylethyl)-2-(methylamino)-2-oxazolin-4-one"] "C14H15N3O2" 257.291 0 "C[C@@H]([C-]1(OC(/NC)=[NH+]/C(=O)1))c3(c[nH]c2(c(cccc2)3))"
"CPD0-922" "4-fluoro-L-tryptophan" [] "C11H11N2O2F" 222.218 0 "c2([nH]c1(cccc(F)c1c(C[C@H]([NH3+])C([O-])=O)2))"
"CPD0-923" "3-fluoro-L-tyrosine" [] "C9H10NO3F" 199.181 0 "C([C@H](Cc1(cc(c(cc1)O)F))[NH3+])([O-])=O"
"CPD0-925" "5-hydroxy-2-(3-DL-alanyl)-pyridine" ["HPA"] "C7H8N2O3" 168.152 0 "C(C([NH3+])c1(ncc(O)cc1))([O-])=O"
"CPD0-929" "α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-lipid A (E. coli)" ["Rd₂ LPS", "heptosyl-Kdo₂-lipid A (E. coli)"] "C117H208N2O45P2" 2424.864 -6 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]4([C@H]([C@@H](O[C@H](CO[C@@]3(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))[C@H](O[C@]2(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C2)C(=O)[O-])C3))[C@H]4OP([O-])([O-])=O)OC[C@@H]5([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O5))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-930" "α-Hep-(1→3)-α-Hep-(1→5)-[α-Kdo-(2→4)]-α-Kdo-(2→6)-lipid A (E. coli)" ["heptosyl₂-Kdo₂-lipid A (E. coli)", "heptosyl-heptosyl-Kdo₂-lipidA (E. coli)", "Rd₁ LPS", "(heptosyl)₂-Kdo₂-lipid A (E. coli)"] "C124H220N2O51P2" 2617.032 -6 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]5([C@H]([C@@H](O[C@H](CO[C@@]4(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]1(O[C@H]([C@@H](CO)O)[C@@H](O)[C@H](O)[C@H](O)1))[C@H](O)2))[C@H](O[C@]3(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C3)C(=O)[O-])C4))[C@H]5OP([O-])([O-])=O)OC[C@@H]6([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O6))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"CPD0-932" "glucosyl-(heptosyl)₂-Kdo₂-lipid A" ["Rc LPS"] "C130H230N2O56P2" 2779.174 -6 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]6([C@H]([C@@H](O[C@H](CO[C@@]5(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2(O[C@H]([C@@H](CO)O)[C@@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@H](O)2))[C@H](O)3))[C@H](O[C@]4(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C4)C(=O)[O-])C5))[C@H]6OP([O-])([O-])=O)OC[C@@H]7([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O7))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-933" "glucosyl-(heptosyl)₂-Kdo₂-lipid A-phosphate" [] "C130H229N2O59P3" 2857.138 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]6([C@H]([C@@H](O[C@H](CO[C@@]5(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]3(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2(O[C@H]([C@@H](CO)O)[C@@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@H](O)2))[C@H](O)3))[C@H](O[C@]4(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C4)C(=O)[O-])C5))[C@H]6OP([O-])([O-])=O)OC[C@@H]7([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O7))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-934" "glucosyl-(heptosyl)₃-Kdo₂-lipid A-phosphate (E. coli)" [] "C137H241N2O65P3" 3049.306 -8 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]7([C@H]([C@@H](O[C@H](CO[C@@]6(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]3(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](O)[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))[C@H](O)3))[C@H](O)4))[C@H](O[C@]5(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C5)C(=O)[O-])C6))[C@H]7OP([O-])([O-])=O)OC[C@@H]8([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O8))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-935" "glucosyl-(heptosyl)₃-Kdo₂-lipid A-bisphosphate (E. coli)" [] "C137H240N2O68P4" 3127.27 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]7([C@H]([C@@H](O[C@H](CO[C@@]6(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]4(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]3(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))[C@H](O)3))[C@H](O)4))[C@H](O[C@]5(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C5)C(=O)[O-])C6))[C@H]7OP([O-])([O-])=O)OC[C@@H]8([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O8))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-936" "galactosyl-(1→6)-glucosyl-(1→3)-(heptosyl)₃-Kdo₂-lipid A-bisphosphate (E. coli)" [] "C143H250N2O73P4" 3289.412 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]8([C@H]([C@@H](O[C@H](CO[C@@]7(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]5(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]3(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O)[C@@H](O)3))[C@H](O)4))[C@H](O)5))[C@H](O[C@]6(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C6)C(=O)[O-])C7))[C@H]8OP([O-])([O-])=O)OC[C@@H]9([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O9))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-937" "galactosyl-(glucosyl)₂-(heptosyl)₃-Kdo₂-lipid A-bisphosphate (E. coli)" ["Rb₂ LPS"] "C149H260N2O78P4" 3451.554 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]9([C@H]([C@@H](O[C@H](CO[C@@]8(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]6(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]4(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))[C@@H](O)4))[C@H](O)5))[C@H](O)6))[C@H](O[C@]7(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C7)C(=O)[O-])C8))[C@H]9OP([O-])([O-])=O)OC[C@@H]%10([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%10))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-938" "galactosyl-(glucosyl)₃-(heptosyl)₃-Kdo₂-lipid A-bisphosphate (E. coli)" ["Rb₁ LPS"] "C155H270N2O83P4" 3613.696 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%10([C@H]([C@@H](O[C@H](CO[C@@]9(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]7(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]6(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]5(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))4))[C@@H](O)5))[C@H](O)6))[C@H](O)7))[C@H](O[C@]8(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C8)C(=O)[O-])C9))[C@H]%10OP([O-])([O-])=O)OC[C@@H]%11([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%11))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-939" "lipid A-core oligosaccharide (E. coli K-12 core type with D-GlcNAc)" ["core oligosaccharide lipid A", "core oligosaccharide-lipid A (E. coli K-12 core type with D-GlcNAc)", "core oligosaccharide-lipid A (E. coli K-12)", "lipid A-core (E. coli K-12)"] "C170H295N3O94P4" 4009.059 -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%12([C@H]([C@@H](O[C@H](CO[C@@]%11(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]9(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]8(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]7(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]6(O[C@H](CO[C@H]5(O[C@H]([C@@H](O)CO[C@H]4(O[C@@H](CO)[C@H](O)[C@@H](O)[C@H](NC(=O)C)4))[C@@H](O)[C@H](O)[C@H](O)5))[C@@H](O)[C@H](O)[C@@H](O)6)))[C@@H](O)7))[C@H](O)8))[C@H](O)9))[C@H](O[C@]%10(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%10)C(=O)[O-])C%11))[C@H]%12OP([O-])([O-])=O)OC[C@@H]%13([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%13))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"CPD0-944" "a rhamnosyl lipopolysaccharide" [] null null 0 "C[C@@H]1(O[C@H](O[R])[C@H](O)[C@H](O)[C@@H](O)1)"
"CPD0-954" "1,4-naphthoquinone" ["1,4-naphthalenedione"] "C10H6O2" 158.156 0 "c1(cc2(c(ccc(c(cc1)2)=O)=O))"
"CPD0-955" "2,3-dihydroxy-5-methyl-1,4-benzoquinone" [] "C7H5O4" 153.114 -1 "Cc1(cc(=O)c(O)c([O-])c(=O)1)"
"CPD0-963" "a 2'-O-methylcytosine in tRNA" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"CPD0-967" "hexanediol 1,6-bisphosphate" ["hexanediol-1,6-diphosphate"] "C6H12O8P2" 274.104 -4 "C(OP(=O)([O-])[O-])CCCCCOP(=O)([O-])[O-]"
"CPD0-971" "an α-limit dextrin" ["a glycogen phosphorylase-limit dextrin", "a glycogen phosphorylase-limited dextrin"] "C156H262O131" null 0 "C([C@H]%26(O[C@H](O[C@@H]1([C@H](O[C@@H]([C@@H]([C@@H](O)1)O)O[C@@H]%25([C@H](O[C@H](O[C@@H]%24([C@H](O[C@H](OC[C@@H]%22([C@@H](O[C@H]%21(O[C@@H]([C@@H](O[C@H]%20(O[C@@H]([C@@H](O[C@H]%19(O[C@@H]([C@@H](O[C@H]%18(O[C@@H]([C@@H](O[C@H]%17(O[C@@H]([C@@H](O[C@H]%16(O[C@@H]([C@@H](O[C@H]3(O[C@@H]([C@@H](O[C@H]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO))[C@@H]([C@H]3O)O)CO[C@H]%15(O[C@@H]([C@@H](O[C@H]%14(O[C@@H]([C@@H](O[C@H]%13(O[C@@H]([C@@H](O[C@H]8(O[C@@H]([C@@H](O[C@H]7(O[C@@H]([C@@H](O[C@H]6(O[C@@H]([C@@H](O[C@H]5(O[C@@H]([C@@H](O[C@H]4(O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO))[C@@H]([C@H]5O)O)CO))[C@@H]([C@H]6O)O)CO))[C@@H]([C@H]7O)O)CO))[C@@H]([C@H]8O)O)CO[C@H]%12(O[C@@H]([C@@H](O[C@H]%11(O[C@@H]([C@@H](O[C@H]%10(O[C@@H]([C@@H](O[C@H]9(O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO))[C@@H]([C@H]%10O)O)CO))[C@@H]([C@H]%11O)O)CO))[C@@H]([C@H]%12O)O)CO)))[C@@H]([C@H]%13O)O)CO))[C@@H]([C@H]%14O)O)CO))[C@@H]([C@H]%15O)O)CO)))[C@@H]([C@H]%16O)O)CO))[C@@H]([C@H]%17O)O)CO))[C@@H]([C@H]%18O)O)CO))[C@@H]([C@H]%19O)O)CO))[C@@H]([C@H]%20O)O)CO))[C@@H]([C@@H](O)%21)O)CO))[C@@H]([C@@H](O)[C@H](O%22)O[C@@H]%23([C@H](OC(O)[C@@H]([C@H]%23O)O)CO))O))[C@@H]([C@@H](O)%24)O)CO))[C@@H]([C@@H](O)%25)O)CO))CO))[C@@H]([C@@H](O)[C@@H]%26O)O))O"
"CPD1G-124" "C52-α-meroacyl-adenylate" [] "C62H111N5O8P" 1085.561 -1 "CCCCCCCCCCCCCCCCCCC1(CC1CCCCCCCCCCC2(CC2CCCCCCCCCCCCCCCCCC(=O)OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](O)[C@H](O)5))(=O)[O-]))"
"CPD1G-1531" "a mycolyl-arabinogalactan-peptidoglycan complex" ["mAGP", "MAPc"] null null 0 "CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC2(CC(CCCCCCCCCCC1(CC(CCCCCCCCCCCCCCCCCC)1))2))C(=O)OC[C@@H]3([C@@H](O)[C@H](O)[C@H](O[a mycobacterial arabinogalactan])O3)"
"CPD1G-159" "monobromobimane" ["mBBr"] "C10H11N2O2Br" 271.113 0 "Cc1(c(n2(n(c1C)c(c(c2=O)C)CBr))=O)"
"CPD1G-204" "a cis-methoxy-C59-meroacyl-adenylate" [] "C69H127N5O9P" 1201.764 -1 "CCCCCCCCCCCCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC4(CC(CCCCCCCCCCCCCCCCCC(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))([O-])=O)4)"
"CPD1G-252" "a trans-methoxy-C60-meroacyl-adenylate" [] "C70H129N5O9P" 1215.791 -1 "CCCCCCCCCCCCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCC(C)C4(CC(CCCCCCCCCCCCCCCCCC(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))([O-])=O)=O)4)"
"CPD1G-360" "a cis-keto-C60-meroacyl-adenylate" [] "C70H127N5O9P" 1213.775 -1 "CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1(CC1CCCCCCCCCCCCCCCCCCCC(OP([O-])(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))=O)=O)"
"CPD1G-408" "a trans-keto-C61-meroacyl-adenylate" [] "C70H127N5O9P" 1213.775 -1 "CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C1(CC1CCCCCCCCCCCCCCCCCCC(=O)OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))([O-])=O))C"
"CPD1ZN3-1" "(7R,8S)-8-amino-7-(carboxyamino)nonanoate" [] "C10H19N2O4" 231.271 -1 "C[C@@H]([C@@H](CCCCCC([O-])=O)NC(=O)[O-])[NH3+]"
"CPD3DJ-82" "a dihydroceramide" ["a plant ceramide (I)", "an N-acylsphinganine (C18)", "an octadecadihydroceramide", "a dihydroceramide (C18)"] null null 0 "CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)[R])O"
"CPD3O-0" "a [protein]-N⁶-acetyl-L-lysine" [] null null 0 "CC(=O)NCCCC[C@@H](C([a protein])=O)N[a protein]"
"CPD66-39" "a 2,3,4-saturated fatty acid" [] null null -1 "C([R])CCC([O-])=O"
"CPD66-92" "harman" ["aribin", "aribine", "1-methyl-2-carboline", "locuturine", "harmane"] "C12H10N2" 182.224 0 "Cc1(c3(c(ccn1)c2(ccccc2[nH]3)))"
"CPD8J2-27" "S-(2-succinyl)-L-cysteine" [] "C7H9NO6S" 235.211 -2 "C(SC(CC(=O)[O-])C(=O)[O-])[C@H]([NH3+])C(=O)[O-]"
"CPDMETA-13650" "3-oxo-5,6-didehydrosuberyl-CoA semialdehyde" ["(5Z)-3,8-dioxooct-5-enoyl-CoA"] "C29H40N7O19P3S" 915.652 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C\C=C/CC=O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CPDQT-505" "a cholesteryl ester(18:2)" ["an 18:2 cholesteryl ester"] null null 0 "CC(C)CCC[C@@H](C)[C@H]2(CC[C@H]3([C@@H]4(C\C=C1(C[C@@H](OC([R])=O)CC[C@@](C)1[C@@H](CC[C@](C)23)4))))"
"CpG-Sites" "a CpG site" [] null null -3 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]5(O[C@@H](n1(ccc(N)nc1=O))C[C@H](OP(OC[C@H]4(O[C@@H](n2(cnc3(c2nc(N)[nH]c(=O)3)))C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])4))(=O)[O-])5)"
"CR+3" "Cr³⁺" ["Cr(III)", "chromium(III) cation", "chromic ion", "chromium(III)", "chromium(3+) ion"] "Cr" 52.0 3 "[Cr+3]"
"CR+6" "Cr⁶⁺" ["Cr(VI)"] "Cr" 52.0 6 "[Cr+6]"
"CREATINE" "creatine" ["methylguanidinoacetic acid", "N-amidinosarcosine", "methylglycocyamine", "N-methyl-N-guanylglycine"] "C4H9N3O2" 131.134 0 "C(C(=O)[O-])N(C)C(N)=[NH2+]"
"CREATINE-P" "N^ω-phosphocreatine" ["creatine-phosphate", "neo-ton", "phosphorylcreatine", "phosphocreatine", "P-creatine", "creatine-P"] "C4H8N3O5P" 209.098 -2 "C(C(=O)[O-])N(C)C(NP(=O)([O-])[O-])=[NH2+]"
"CROTONATE" "crotonate" ["2-butenoate", "b-methylacrylic acid", "trans-2-butenoic acid", "2-butenoic acid", "crotonic acid", "β-methylacrylic acid", "trans-but-2-enoate", "(E)-2-butenoate"] "C4H5O2" 85.082 -1 "C/C=C/C(=O)[O-]"
"CROTONO-BETAINE" "crotonobetaine" ["4-(trimethylamino)but-2-enoate", "crotonic acid betaine", "croton betaine", "(E)-4-(trimethylamino)but-2-enoate"] "C7H13NO2" 143.185 0 "C[N+](C/C=C/C([O-])=O)(C)C"
"CROTONOBETAINYL-COA" "crotonobetainyl-CoA" ["(E)-4-(trimethylammonio)but-2-enoyl-CoA"] "C28H44N8O17P3S" 889.68 -3 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/C[N+](C)(C)C)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"CROTONYL-COA" "crotonyl-CoA" ["(2E)-but-2-enoyl-CoA", "crotonyl-S-CoA", "crotonyl-coenzyme A", "crotonoyl-CoA", "2-butenoyl-CoA", "trans-but-2-enoyl-CoA", "but-2-enoyl-CoA", "trans-butyr-2-enoyl-CoA", "(E)-but-2-enoyl-CoA"] "C25H36N7O17P3S" 831.577 -4 "C/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP([O-])(OC[C@@H]1([C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))=O)([O-])=O)=O"
"CTAB" "CTAB" ["cetyltrimethylammoniumbromide", "Cetrimonium bromide"] "(C19NH42)Br" 364.451 0 null
"CTP" "CTP" ["cytidine-triphosphate", "cytidine-5'-triphosphate"] "C9H12N3O14P3" 479.127 -4 "C(OP(OP(OP(=O)([O-])[O-])([O-])=O)(=O)[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc1=O))O2)O)O)"
"CU+" "Cu⁺" ["copper(I)", "cuprous ion", "cuprous copper", "Cu^I"] "Cu" 64.554 1 "[Cu+]"
"CU+2" "Cu²⁺" ["Cu⁺⁺", "cupric ion", "cupric copper", "copper(II)", "Cu^II"] "Cu" 63.546 2 "[Cu+2]"
"Cucurbitacins" "a cucurbitacin" [] null null 0 null
"Cullin-L-Lysine" "a [cullin]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a cullin])N[a cullin]"
"Curdlan" "curdlan" [] null null 0 "C([C@H]3(O[C@@H](O[C@@H]2([C@H]([C@H](O[C@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[R2])CO)O))O[C@@H]([C@H]2O)CO)O))[C@@H]([C@H]([C@@H]3O)O[R1])O))O"
"CUSO4" "copper sulfate" ["cupric sulfate"] "Cu(SO4)" 159.604 0 null
"Cutin-Monomers" "a cutin monomer" ["cutin monomer"] null null 0 null
"Cutins" "a cutin" ["cutin"] null null 0 null
"Cyanocobamides" "a cyanocobamide" [] null null 0 null
"Cyanohydrins" "a cyanohydrin" [] null null 0 "C(#N)C([R2])(O)[R1]"
"Cyanophycin" "cyanophycin" ["N-β-aspartylarginine", "[L-Asp(4-L-Arg)]n", "[L-4-(L-arginin-2-N-yl)aspartic acid]n", "poly{N4-[(1S)-1-carboxy-4-guanidinobutyl]-L-asparagine}", "multi-L-arginyl-poly [L-aspartic acid]"] null null 0 "C(NC(N)=[NH2+])CC[C@@H](C([O-])=O)NC(C[C@@H](C([a protein])=O)NC([C@H](CC(=O)N[C@H](C([O-])=O)CCCNC(N)=[NH2+])NC([C@H](CC(=O)N[C@H](C([O-])=O)CCCNC(N)=[NH2+])NC([C@H](CC(=O)N[C@H](C([O-])=O)CCCNC(N)=[NH2+])N[a protein])=O)=O)=O)=O"
"Cyanophycin-aspartate" "[cyanophycin]-L-aspartate" ["[L-Asp(4-L-Arg)]n-L-Asp"] null null -2 "C(NC(N)=[NH2+])CC[C@@H](C([O-])=O)NC(C[C@@H](C(N[C@@H](CC(=O)N[C@H](C([O-])=O)CCCNC(N)=[NH2+])C(N[C@@H](CC(=O)N[C@H](C([O-])=O)CCCNC(N)=[NH2+])C(N[C@@H](CC(=O)N[C@H](C([O-])=O)CCCNC(N)=[NH2+])C(N[C@@H](CC([O-])=O)C([O-])=O)=O)=O)=O)=O)N[a protein])=O"
"Cycic-Dipeptides" "a cyclic dipeptide" [] null null 0 "C1([R2])(NC(=O)C([R1])NC(=O)1)"
"Cyclic-2-3-Nucleoside-Monophosphates" "a nucleoside cyclic 2',3'-monophosphate" [] null null -1 "C([C@@H]1([C@@H]2([C@H]([C@H]([a nucleobase])O1)OP(O2)([O-])=O)))O"
"Cyclic-2-3-Ribonucleoside-Monophosphates" "a ribonucleoside 2',3'-cyclic phosphate" ["a 2',3' -cyclic nucleotide", "2',3' -cyclic nucleotide phosphate", "a nucleoside 2',3'-cyclic phosphate"] null null -1 "C([C@@H]1([C@@H]2([C@H]([C@H]([a nucleobase])O1)OP(O2)([O-])=O)))O"
"Cyclic-3-5-Nucleoside-Monophosphates" "a nucleoside cyclic 3',5'-monophosphate" [] null null -1 "C1(OP([O-])(=O)O[C@@H]2([C@@H]1O[C@H]([C@H]([R])2)[a nucleobase]))"
"Cyclic-Alcohols" "a cyclic alcohol" [] null null 0 null
"Cyclic-Amides" "a cyclic amide" [] null null 0 null
"Cyclic-Compounds" "a cyclic compound" [] null null 0 null
"Cyclic-Dinucleotides" "a cyclic dinucleotide" [] null null 0 null
"Cyclic-Ketones" "a cyclic ketone" [] null null 0 null
"Cyclic-Monoterpene-Ketones" "a cyclic monoterpene ketone" [] null null 0 null
"Cyclic-N6-threonylcarbamoyl-A37-tRNAs" "a cyclic N⁶-L-threonylcarbamoyladenosine 37 in tRNA" ["ct₆A37 tRNA"] null null -2 "CC(O)C1(C(=O)OC(/N1)=N/c2(ncnc3(n(cnc23)[C@@H]4(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)4))))"
"Cyclic-Nucleoside-Monophosphates" "a cyclic mononucleotide" [] null null 0 null
"Cyclic-Nucleotides" "a cyclic nucleotide" [] null null 0 null
"Cyclic-Peptides" "a cyclic peptide" [] null null 0 null
"Cyclic-polypyrroles" "cyclic polypyrrole" [] null null 0 null
"Cyclic-Purine-Dinucleotides" "a cyclic purine dinucleotide" [] null null 0 null
"Cyclic-Ribonucleoside-Monophosphates" "a nucleoside cyclic phosphate" ["nucleoside cyclic phosphate"] null null 0 null
"Cyclic-Terpene-Ketones" "a cyclic terpene ketone" [] null null 0 null
"Cyclic-tetrapyrroles" "a cyclic tetrapyrrole" [] null null 0 null
"Cyclitol-Carboxylic-Acids" "a cyclitol carboxylate" ["a cyclitol carboxylic acid"] null null 0 null
"Cyclitols" "a cyclitol" [] null null 0 null
"Cycloalkenes" "a cycloalkene" [] null null 0 null
"Cyclodextrins" "a cyclodextrin" ["a cyclomaltodextrin", "a Schardinger dextrin"] null null 0 null
"Cycloisomaltooligosaccharides" "a cycloisomaltooligosaccharide" [] null null 0 null
"Cypemycin" "cypemycin" [] null null 0 null
"Cypemycin-C-Terminal-Cys" "a [cypemycin] C-terminal L-Cys-L-Leu-L-Val-L-Cys" [] null null -1 "CC(C)C[C@H](NC(=O)[C@@H](N[cypemycin])CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CS)C(C)C"
"Cypemycin-N-terminal-dimethylalanine" "an N-terminal N,N-dimethyl-L-alanine-[cypemycin]" [] null null 1 "C[C@@H](C(=O)[cypemycin])[NH+](C)C"
"Cypemycin-N-terminal-L-alanine" "an N-terminal L-alanine-[cypemycin]" [] null null 1 "C[C@@H](C(=O)[cypemycin])[NH3+]"
"Cypemycin-N-Z-ethenethiol" "a C-terminal C^3.19,S²¹-[cyclocypemycin]-L-Ala-L-Leu-L-valinamide" [] null null 0 "CC(C)C[C@@H]1(NC(=O)[C@@H](N[cypemycin])CS\C=C/NC(=O)[C@H](NC(=O)1)C(C)C)"
"CYS" "L-cysteine" ["C", "carbocysteine", "cysteine", "Cys", "L-cys"] "C3H7NO2S" 121.154 0 "C(S)[C@@H](C(=O)[O-])[NH3+]"
"CYS-GLY" "L-cysteinylglycine" ["Cys-Gly"] "C5H10N2O3S" 178.206 0 "C(C([O-])=O)NC([C@H](CS)[NH3+])=O"
"Cysteine-Desulfurase-L-cysteine" "an [L-cysteine desulfurase]-L-cysteine" [] null null 0 "C(=O)([an [L-cysteine desulfurase]])[C@@H](N[an [L-cysteine desulfurase]])CS"
"cystine" "cystine" ["3,3'-disulfanediylbis(2-aminopropanoic acid)"] "C6H12N2O4S2" 240.292 0 "C(C([NH3+])C(=O)[O-])SSCC([NH3+])C([O-])=O"
"CYTIDINE" "cytidine" [] "C9H13N3O5" 243.219 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(N)nc(=O)1))O2)O)O)"
"Cytidine-32-tRNAs" "a cytidine ³² in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytidine-34-tRNAIle2" "a cytidine³⁴ in tRNA^Ile2" [] null null -2 "C(OP(=O)([O-])O[tRNA^Ile2])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[tRNA^Ile2])[O-])2)"
"Cytidine-34-tRNAmet" "a cytidine³⁴ in [elongator tRNA^met]" ["[elongator tRNA^met]-cytidine³⁴"] null null -2 "C(OP(=O)([O-])O[elongator tRNA^Met])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[elongator tRNA^Met])[O-])2)"
"Cytidine-34-tRNAs" "a cytidine³⁴ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytidine-56-tRNAs" "a cytidine ⁵⁶ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytidine-In-Single-Stranded-DNAs" "a cytosine in single-stranded DNA" [] null null -2 "C(OP(=O)([O-])O[a single stranded DNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a single stranded DNA])[O-])2)"
"Cytidine4-tRNAGly-GCC" "a cytidine⁴ in tRNA^Gly" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Gly])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a tRNA^Gly])[O-])2)"
"Cytochrome-c-arginines" "[cytochrome c]-L-arginine" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C([a c-type cytochrome])=O)N[a c-type cytochrome]"
"Cytochrome-c-L-lysine" "a [cytochrome c]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a protein])N[a protein]"
"Cytochrome-c-L-methionine" "a [cytochrome c]-L-methionine" [] null null 0 "CSCC[C@@H](C(=O)[a protein])N[a protein]"
"Cytochrome-c-N-O-methyl-arginines" "[cytochrome c]-N^ω-methyl-arginine" ["[cytochrome c]-N⁶-methyl-arginine"] null null 1 "CNC(NCCC[C@@H](C([a c-type cytochrome])=O)N[a c-type cytochrome])=[NH2+]"
"Cytochrome-c-N6-methyl-lysine" "a [cytochrome c]-N⁶-methyl-L-lysine" [] null null 1 "C[NH2+]CCCC[C@@H](C(=O)[a protein])N[a protein]"
"Cytochrome-c-S-methyl-methionine" "a [cytochrome c]-S-methyl-methionine" [] null null 1 "C[S+](C)CC[C@@H](C([a protein])=O)N[a protein]"
"Cytokinins" "a cytokinin" [] null null 0 null
"CYTOSINE" "cytosine" ["4-amino-2-oxo-1,2-dihydropyrimidine", "C"] "C4H5N3O" 111.103 0 "c1([nH]c(=O)nc(N)c1)"
"Cytosine-32-In-tRNAs" "a cytosine³² in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-32-In-tRNAs-Sers" "a cytosine³² in tRNA^Ser" [] null null -2 "C(OP(=O)([O-])O[a tRNA^ser])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a tRNA^ser])[O-])2)"
"Cytosine-32-tRNA-Thrs" "a cytosine³² in tRNA^thr" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Thr])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a tRNA^Thr])[O-])2)"
"Cytosine-34-tRNA-Precursors" "a cytosine³⁴ in tRNA precursor" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-38-in-tRNAs" "a cytosine³⁸ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-40-tRNA-Precursors" "a cytosine⁴⁰ in tRNA precursor" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-48-tRNAs" "a cytosine⁴⁸ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-49-tRNAs" "a cytosine⁴⁹ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-6666-In-Apolipoprotein-B-mRNAs" "a cytosine⁶⁶⁶⁶ in apolipoprotein B mRNA" [] null null -2 "C(OP(=O)([O-])O[an apolipoprotein B mRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[an apolipoprotein B mRNA])[O-])2)"
"Cytosine-8-In-tRNAs" "a cytosine⁸ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Cytosine-Nucleotides" "a cytosine nucleotide" [] null null 0 null
"Cytosine2278-in-25S-rRNA" "a cytosine²²⁷⁸ in 25S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])2)"
"Cytosine2870-in-25S-rRNA" "a cytosine²⁸⁷⁰ in 25S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 25S rRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a 25S rRNA])[O-])2)"
"D-2-hydroxyacids" "a (2R)-2-hydroxycarboxylate" ["a D-2-hydroxycarboxylate", "(R)-2-hydroxyacid", "(R)-2-hydroxycarboxylic acid"] null null -1 "[C@H](O)([R])C(=O)[O-]"
"D-3-HYDROXYACYL-COA" "a 2,3,4-saturated (3R)-3-hydroxyacyl-CoA" ["a D-3-hydroxyacyl-CoA", "an (R)-hydroxyacyl-CoA", "a cis-3-hydroxyacyl-CoA", "a 3-OH-acyl-CoA", "a 3-hydroxyacyl-CoA"] null null -4 "C([R])[C@@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"D-4-HYDROXY-2-KETO-GLUTARATE" "(4R)-4-hydroxy-2-oxoglutarate" ["D-4-hydroxy-2-ketoglutarate", "(R)-2-hydroxy-4-oxopentanedioate", "D-4-hydroxy-2-oxoglutarate", "D-4-hydroxy-2-keto-glutarate"] "C5H4O6" 160.083 -2 "C(C(=O)C([O-])=O)[C@H](C([O-])=O)O"
"D-5-Monosubstituted-Hydantoins" "a D-5-monosubstituted hydantoin" [] null null 0 "[C@H]1([R])(NC(=O)NC(=O)1)"
"D-6-P-GLUCONO-DELTA-LACTONE" "6-phospho D-glucono-1,5-lactone" ["6-phosphogluconolactone", "D-6-phosphoglucono-δ-lactone", "D-6-P-glucono-δ-lactone", "D-glucono-1,5-lactone 6-phosphate", "D-glucono-δ-lactone 6-phosphate", "D-6-phospho-glucono-δ-lactone"] "C6H9O9P" 256.105 -2 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)C(=O)O1)"
"D-ALA-D-ALA" "D-alanyl-D-alanine" [] "C6H12N2O3" 160.172 0 "C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O"
"D-ALANINE" "D-alanine" [] "C3H7NO2" 89.094 0 "C[C@@H]([NH3+])C([O-])=O"
"D-aldohexoses" "a D-aldohexose" [] null null 0 null
"D-Aldonolactones" "an aldono-1,5-lactone" [] "C6H10O6" 178.141 0 "C(O)C1(C(O)C(O)C(O)C(=O)O1)"
"D-aldopentose" "a D-aldopentose" [] null null 0 null
"D-aldopyranoses" "a D-aldopyranose" [] null null 0 null
"D-Aldose-1-phosphates" "a D-aldose 1-phosphate" [] null null 0 null
"D-Aldoses" "a D-aldose" [] null null 0 "C(=O)[R]"
"D-Allopyranose" "D-allopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@H]1(OC(O)[C@H](O)[C@H](O)[C@H](O)1)"
"D-Allose" "D-allose" [] "C6H12O6" 180.157 0 "C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O"
"D-ALLOSE-6-PHOSPHATE" "aldehydo-D-allose 6-phosphate" ["aldehydo-D-allose-6-P"] "C6H11O9P" 258.121 -2 "C(OP([O-])(=O)[O-])[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O"
"D-ALLULOSE-6-PHOSPHATE" "D-psicose 6-phosphate" ["D-allulose-6-P", "D-allulose 6-phosphate"] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO"
"D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE" "D-glycero-D-manno-heptose 7-phosphate" ["D-glycero-D-heptose 7-P", "D-glycero-α,β-D-manno-heptose 7-P", "D-α,β-D-heptose 7-phosphate"] "C7H13O10P" 288.147 -2 "C([C@H]([C@H]1(OC([C@H]([C@H]([C@@H]1O)O)O)O))O)OP([O-])(=O)[O-]"
"D-ALTRONATE" "D-altronate" ["altronate"] "C6H11O7" 195.149 -1 "C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"D-altropyranoses" "D-altropyranose" [] "C6H12O6" 180.157 0 "C(O)[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)C(O)O1)"
"D-altrose" "D-altrose" [] null null 0 null
"D-Amino-Acid-Adenylates" "an adenylated D-amino acid" ["a D-amino acid adenylate"] null null 0 "[C@@H]([R])([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"D-Amino-Acids" "a D-amino acid" ["D-α-amino acid"] null null 0 "[C@H](C(=O)[O-])([NH3+])[R]"
"D-APIOSE" "D-apiose" ["3-C-(hydroxymethyl)-D-glycero-tetrose"] "C5H10O5" 150.131 0 "C(O)C(CO)([C@H](C=O)O)O"
"D-arabinofuranose" null [] "C5H10O5" 150.131 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)C(O)O1)"
"D-arabinopyranose" null [] "C5H10O5" 150.131 0 "C1([C@@H](O)[C@@H](O)[C@H](O)C(O)O1)"
"D-ARABINOSE" "D-arabinose" [] "C5H10O5" 150.131 0 "C(=O)[C@@H](O)[C@H](O)[C@H](O)CO"
"D-aspartate-peptidoglycan" "Und-PP-[β-D-GlcNAc-(1→4)]-MurNAc-L-Ala-γ-D-Glu-(6-N-β-D-Asp)-L-Lys-D-Ala-D-Ala" ["ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-γ-D-glutamyl-N-(β-D-asparatyl)-L-lysyl-D-alanyl-D-alanine"] "C98H157N9O29P2" 1987.309 -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C([O-])=O)C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"D-BETA-D-HEPTOSE-1-P" "D-glycero-β-D-manno-heptose 1-phosphate" ["D-β-D-heptose-1-phosphate"] "C7H13O10P" 288.147 -2 "C([C@H]([C@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O)O)OP([O-])(=O)[O-]))O)O"
"D-BETA-D-HEPTOSE-17-DIPHOSPHATE" "D-glycero-β-D-manno-heptose 1,7-bisphosphate" ["D-β-D-heptose-1,7-bisphosphate", "D-glycero-β-D-manno-heptose 1,7-PP"] "C7H12O13P2" 366.112 -4 "C(OP([O-])(=O)[O-])[C@@H](O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)[C@H](OP([O-])(=O)[O-])O1)"
"D-CARNITINE" "D-carnitine" ["S-(+)-3-hydroxy-4-trimethylaminobutyrate", "(S)-carnitine"] "C7H15NO3" 161.2 0 "C[N+](C[C@@H](O)CC(=O)[O-])(C)C"
"D-CYSTEINE" "D-cysteine" [] "C3H7NO2S" 121.154 0 "C(S)[C@H](C(=O)[O-])[NH3+]"
"D-ERYTHRO-IMIDAZOLE-GLYCEROL-P" "D-erythro-1-(imidazol-4-yl)-glycerol 3-phosphate" ["D-erythro-imidazole-glycerol-phosphate", "D-erythro-imidazole-glycerol-P", "erythro-imidazole-glycerol-P", "erythro-imidazole-glycerol-phosphate", "imidazole glycerol phosphate", "IGP"] "C6H9N2O6P" 236.121 -2 "c1([nH]cnc1[C@@H]([C@H](O)COP(=O)([O-])[O-])O)"
"D-fructofuranose-1-phosphate" "D-fructofuranose 1-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)[C@@H]1([C@@H](O)[C@H](O)C(COP([O-])([O-])=O)(O)O1)"
"D-fructofuranosyl-26-D-glucopyranosides" "[1-β-D-fructofuranosyl-(2->1)]_(n)-[β-D-fructofuranosyl-(2->6)]-α-D-glucopyranoside" [] null null 0 "C(O[C@]1(CO)(O[C@H](CO)[C@@H](O)[C@H](O)1))[C@H]9(O[C@H](O[C@]8(CO[C@]7(CO[C@]6(CO[C@]5(CO[C@]4(CO[C@]3(CO[C@]2(CO[R])(O[C@H](CO)[C@@H](O)[C@H](O)2))(O[C@H](CO)[C@@H](O)[C@H](O)3))(O[C@H](CO)[C@@H](O)[C@H](O)4))(O[C@H](CO)[C@@H](O)[C@H](O)5))(O[C@H](CO)[C@@H](O)[C@H](O)6))(O[C@H](CO)[C@@H](O)[C@H](O)7))(O[C@H](CO)[C@@H](O)[C@H](O)8))[C@H](O)[C@@H](O)[C@H](O)9)"
"D-fructofuranuronate" "D-fructofuranuronate" ["D-fructofuranuronic acid"] "C6H9O7" 193.133 -1 "C(O)C1(O)(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)1)"
"D-Fructopyranose" "D-fructopyranose" [] "C6H12O6" 180.157 0 "C(O)C1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"D-fructopyranose-1-phosphate" "D-fructopyranose 1-phosphate" [] "C6H11O9P" 258.121 -2 "C(OP([O-])(=O)[O-])C1(O)([C@@H](O)[C@H](O)[C@H](O)CO1)"
"D-fructose-1-phosphate" "D-fructose 1-phosphate" [] null null 0 null
"D-Fucoses" "D-fucose" ["6-deoxy-D-galactose"] "C6H12O5" 164.158 0 "C[C@H]([C@H](O)[C@H](O)[C@H](C=O)O)O"
"D-Gal-NAc--Glycoproteins" "N-acetyl-α-galactosalaminyl-[protein L-seine/L-threonine]" ["N-acetyl-α-galactosalaminyl-glycopeptide", "N-acetyl-α-galactosalaminyl-[protein]", "an N-acetyl-α-D-galactosalaminyl-[glycoprotein]", "a Tn antigen"] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC([R])[C@@H](C(=O)[a protein])N[a protein])"
"D-GALACTARATE" "galactarate" ["D-galactarate", "galactaric acid", "mucic acid", "meso-galactarate", "mucate"] "C6H8O8" 208.124 -2 "C(=O)([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"D-galactofuranose" "D-galactofuranose" [] "C6H12O6" 180.157 0 "C(O)[C@@H](O)[C@H]1([C@H](O)[C@@H](O)C(O1)O)"
"D-GALACTONATE" "D-galactonate" ["galactonate"] "C6H11O7" 195.149 -1 "C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"D-GALACTONO-1-4-LACTONE" "D-galactono-1,4-lactone" ["D-galactonate-γ-lactone", "galactono-γ-lactone", "D-galactonolactone", "D-galactono-γ-lactone", "D-galactonic acid γ-lactone", "γ-D-galactonolactone", "D-(-)-galactonic acid γ-lactone", "D-galactonic acid g-lactone"] "C6H10O6" 178.141 0 "C(O)[C@@H](O)[C@H]1([C@H](O)[C@@H](O)C(=O)O1)"
"D-galactopyranose" "D-galactopyranose" ["D-Gal"] "C6H12O6" 180.157 0 "C([C@@H]1([C@@H]([C@@H]([C@H](C(O1)O)O)O)O))O"
"D-galactopyranose-6-phosphate" "D-galactopyranose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(OP([O-])([O-])=O)[C@H]1(OC([C@@H]([C@H]([C@H]1O)O)O)O)"
"D-Galactopyranuronate" "D-galactopyranuronate" ["D-galactopyranuronic acid"] "C6H9O7" 193.133 -1 "C([C@@H]1([C@@H]([C@@H]([C@H](C(O1)O)O)O)O))([O-])=O"
"D-GALACTOSAMINE-6-PHOSPHATE" "D-galactosamine 6-phosphate" [] "C6H13NO8P" 258.144 -1 "C(OP([O-])(=O)[O-])[C@H]1(OC(O)[C@H]([NH3+])[C@@H](O)[C@@H](O)1)"
"D-Galactosaminides" "a D-galactosaminide" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](N)C(O[R])O1)"
"D-Galactose" "D-galactose" ["D-Gal"] "C6H12O6" 180.157 0 "C(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O"
"D-galactose-1-phosphate" "D-galactose 1-phosphate" ["D-galactopyranose 1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(OC(OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H](O)1)"
"D-galactose-6-phosphate" "a D-galactose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C(=O)[C@@H]([C@H]([C@H]([C@@H](COP([O-])(=O)[O-])O)O)O)O"
"D-Galactosyl-12-diacyl-glycerols" "a 1,2-diacyl-3-O-(β-D-galactopyranosyl)-sn-glycerol" ["a monogalactosyl-diacylglycerol", "a monogalactosyldiacylglycerol", "a D-galactosyldiacylglycerol", "a 3-(β-D-galactosyl)-1,2-diacyl-sn-glycerol", "a 3-β-D-galactosyl-1,2-diacylglycerol", "a monogalactosyldiglyceride", "MGDG", "a Galβ1->3acyl2Gro", "a mono-β-D-galactosyldiacylglycerol", "a 1,2-diacyl-3-β-D-galactosyl-sn-glycerol", "a β-monogalactosyldiacylglycerol", "a 1,2-diacyl-3-O-(β-D-galactosyl)-sn-glycerol"] null null 0 "C(OC(=O)[R1])[C@H](CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"D-GALACTOSYLAMINE" "D-galactosylamine" [] "C6H14NO5" 180.18 1 "C(O)C1(C(O)C(O)C(O)C([NH3+])O1)"
"D-galactosylceramide" "a galactosylceramide" ["a D-galactosylceramide", "a galactosyl cerebroside", "a galactocerebroside", "GalCer"] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)OC[C@H](NC(=O)[R2])[C@H](O)[R1])"
"D-Galactosylglycosaminoglycans" "a D-galactosylglycosaminoglycan" [] null null 0 null
"D-GALACTURONATE" "D-galacturonate" ["galacturonate", "D-galaturonate", "galaturonate", "D-galacturonic acid", "D-galactopyranuronic acid"] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"D-galacturonate-rhamnogalacturonan" "α-D-galacturonate-[rhamnogalacturonan I oligosaccharide]" [] null null -1 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[a rhamnogalacturonan type I]))([O-])=O"
"D-Glc-NAc--Glycoproteins" "a [protein] N-acetyl-β-D-glucosaminy-(L-serine/L-threonine)" ["N-acetyl-β-D-glucosaminyl-glycopeptide", "N-acetyl-β-D-glucosaminyl-[glycoprotein]", "N-acetyl-D-glucosaminyl-polypeptide", "N-acetyl-D-glucosamoglycan", "glycoprotein N-acetyl-D-glucosamine", "N-acetyl-D-glucosamine-α-[glycoprotein]", "an N-acetyl-D-glucosaminyl-R", "an N-acetyl-β-D-glucosaminyl-[glycoprotein]"] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC([R])[C@@H](C(=O)[a protein])N[a protein])"
"D-GLT" "D-glutamate" ["D-glutamic acid", "D-glu"] "C5H8NO4" 146.122 -1 "C(CC[C@H](C(=O)[O-])[NH3+])([O-])=O"
"D-GLUCARATE" "D-glucarate" ["glucarate", "D-glucaric acid", "L-gularic acid", "D-saccharic acid", "D-glucosaccharic acid", "saccharate", "(D)-glucarate", "D-saccharate", "saccharic acid"] "C6H8O8" 208.124 -2 "C(=O)([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-])[O-]"
"D-Glucofuranose" "D-glucofuranose" [] "C6H12O6" 180.157 0 "C(O)[C@H]([C@@H]1([C@@H]([C@H](C(O)O1)O)O))O"
"D-glucopyranose-6-phosphate" "D-glucopyranose 6-phosphate" ["D-glucopyranose-6-P"] "C6H11O9P" 258.121 -2 "C([C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)O)O))OP([O-])([O-])=O"
"D-Glucopyranuronate" "D-glucopyranuronate" ["D-glucopyranuronic acid"] "C6H9O7" 193.133 -1 "[C@H]1(O)([C@@H](O)C(O)O[C@H](C(=O)[O-])[C@@H](O)1)"
"D-GLUCOSAMINE-6-P" "D-glucosamine 6-phosphate" ["D-glucosamine phosphate", "D-glucosamine-6-P"] "C6H13NO8P" 258.144 -1 "C(OP([O-])(=O)[O-])[C@H]1(OC(O)[C@H]([NH3+])[C@@H](O)[C@H](O)1)"
"D-Glucosaminides" "a D-glucosaminide" [] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](N)C(O[R])O1)"
"D-Glucose" "D-glucose" ["D-gluco-hexose", "dextrose"] "C6H12O6" 180.157 0 "C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O"
"D-glucose-1-phosphates" "D-glucose 1-phosphate" ["D-glucopyranose 1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@@H]1([C@H]([C@@H]([C@H](C(OP(=O)([O-])[O-])O1)O)O)O)"
"D-Glucosyl-12-diacyl-glycerols" "a 1,2-diacyl-3-O-(β-D-glucopyranosyl)-sn-glycerol" ["a 3-D-glucosyl-1,2-diacylglycerol", "a monoglucosyl-diacylglycerol", "a monogalactosyldiacylglycerol", "a 3-(β-D-glucosyl)-1,2-diacyl-sn-glycerol", "a 3-β-D-glucosyl-1,2-diacylglycerol", "a monoglucosyldiglyceride", "MGlcDG", "a mono-β-D-glucosyldiacylglycerol", "a 1,2-diacyl-3-β-D-glucosyl-sn-glycerol", "a β-monoglucosyldiacylglycerol", "a 1,2-diacyl-3-O-(β-D-glucosyl)-sn-glycerol"] null null 0 "C(O)[C@H]1(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@H](O)1)"
"D-GLUTAMYL-PEPTIDE" "a 5-D-glutamyl-[peptide]" ["a γ-D-glutamyl-[peptide]"] null null 0 "C([C@H](C([O-])=O)[NH3+])CC(N[a peptide])=O"
"D-Gulose" "D-gulose" [] null null 0 null
"D-gulosides" "a D-guloside" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@@H](O)[C@@H](O)C(O1)O[R])"
"D-Heptoses" "a D-heptose" [] null null 0 null
"D-Hexose-Phosphate" "a D-hexose-phosphate" [] null null 0 null
"D-Hexoses" "a D-hexose" ["a D-hexopyranose"] null null 0 null
"D-idopyranuronate" "D-idopyranuronate" ["D-idopyranuronic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@H]1(OC(O)[C@@H](O)[C@H](O)[C@@H](O)1)"
"D-Iduronate" "D-iduronate" [] "C6H9O7" 193.133 -1 "C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"D-Ketohexoses" "a D-ketohexose" [] "C6H12O6" 180.157 0 "C(O)C(=O)C(O)C(O)[C@H](O)CO"
"D-Ketopentoses" "a D-ketopentose" [] "C5H10O5" 150.131 0 "C(O)[C@@H](O)C(O)C(=O)CO"
"D-Ketoses" "a D-ketose" [] null null 0 null
"D-L-Xylose" "xylose" [] null null 0 null
"D-LACTATE" "(R)-lactate" ["(R)-2-hydroxypropanate", "D-lactate", "(R)-lactic acid", "D-lactic acid"] "C3H5O3" 89.071 -1 "C[C@H](C([O-])=O)O"
"D-Lyxopyranose" "D-lyxopyranose" [] "C5H10O5" 150.131 0 "C1(O)(OC[C@@H](O)[C@H](O)[C@H](O)1)"
"D-LYXOSE" "D-lyxose" [] "C5H10O5" 150.131 0 "C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO"
"D-mannofuranose" "D-mannofuranose" ["Manf", "D-manno-hexofuranose"] "C6H12O6" 180.157 0 "C(O)[C@@H](O)[C@@H]1([C@@H]([C@@H](C(O)O1)O)O)"
"D-MANNONATE" "D-mannonate" ["mannonate"] "C6H11O7" 195.149 -1 "C(O)[C@H]([C@@H](O)[C@H](O)[C@@H](C([O-])=O)O)O"
"D-mannopyranose" "D-mannopyranose" ["carubinose", "seminose"] "C6H12O6" 180.157 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](O)C(O)O1)"
"D-Mannopyranuronate" "D-mannopyranuronate" ["D-mannopyranuronic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@H]1(OC(O)[C@@H](O)[C@@H](O)[C@H](O)1)"
"D-Mannosamines" "D-mannosamine" ["2-amino-2-deoxy-D-Mannose"] "C6H14NO5" 180.18 1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H]([NH3+])C(O)O1)"
"D-mannosyl-Lipid-linked-oligos" "an α-D-mannosyl lipid-linked-oligosaccharide" [] null null 0 null
"D-mannuronates" "D-mannuronate" ["D-mannuronic acid"] "C6H9O7" 193.133 -1 "C(=O)[C@H]([C@@H](O)[C@H](O)[C@@H](C([O-])=O)O)O"
"D-METHYL-MALONYL-COA" "(S)-methylmalonyl-CoA" ["D-methylmalonyl-CoA", "methyl-malonyl-coenzyme A", "CH3-malonyl-CoA", "(2S)-methyl-malonyl-CoA"] "C25H35N7O19P3S" 862.568 -5 "C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])C([O-])=O"
"D-MYO-INOSITOL-1-MONOPHOSPHATE" "1D-myo-inositol 1-monophosphate" ["1D-myo-inositol (1)-monophosphate", "1D-myo-Inositol 1-phosphate", "D-myo-inositol (1)-monophosphate", "Ins(1)P₁", "1-D-myo-inositol-1-p", "1D-myo-inositol 1-phosphate", "Ins1P"] "C6H11O9P" 258.121 -2 "[C@@H]1(O)([C@H](O)[C@@H](O)[C@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)1)"
"D-myo-inositol-pentakisphosphates" "a D myo-inositol penta kis phosphate" [] "C6H7O21P5" 569.977 -10 "C1(O)(C(OP([O-])(=O)[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)1)"
"D-Pentoses" "a D-pentose" [] null null 0 null
"D-Phenylalanyl-Acps" "D-phenylalanyl-[gramicidin-S synthetase]" ["(3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp]"] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a non-ribosomal peptide synthase])C(=O)[a non-ribosomal peptide synthase])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])Cc1(ccccc1)"
"D-Psicose" "D-psicose" ["D-allulose"] "C6H12O6" 180.157 0 "C(O)C(=O)[C@H](O)[C@H](O)[C@H](O)CO"
"D-quinovopyranose" "D-quinovopyranose" ["6-deoxy-D-glucopyranose"] "C6H12O5" 164.158 0 "C[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)C(O)O1)"
"D-quinovose" "D-quinovose" ["6-deoxy-D-glucose", "D-epifucose", "D-chinovose", "D-glucomethylose", "isorhamnose", "isorhodeose"] "C6H12O5" 164.158 0 "C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O"
"D-rhamnopyranoses" "D-rhamnopyranose" [] "C6H12O5" 164.158 0 "C[C@@H]1([C@H]([C@@H]([C@@H](C(O1)O)O)O)O)"
"D-Rhamnose" "D-rhamnose" [] null null 0 null
"D-Ribofuranose" "D-ribofuranose" [] "C5H10O5" 150.131 0 "C(O)[C@@H]1([C@H]([C@H](C(O)O1)O)O)"
"D-Ribopyranose" "D-ribopyranose" [] "C5H10O5" 150.131 0 "C1(OC([C@@H]([C@@H]([C@@H]1O)O)O)O)"
"D-Ribose" "D-ribose" ["ribose"] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@H](O)[C@H](O)CO"
"D-RIBULOFURANOSE" "D-ribulofuranose" [] "C5H10O5" 150.131 0 "C(O)C1(O)([C@H](O)[C@H](O)CO1)"
"D-RIBULOSE" "D-ribulose" ["D-erythro-pentulose", "D-erythropentulose", "erythropentulose"] "C5H10O5" 150.131 0 "C(O)[C@@H](O)[C@@H](O)C(=O)CO"
"D-RIBULOSE-1-P" "D-ribulose 1-phosphate" ["D-ribulose-1-P"] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])C(=O)[C@H](O)[C@H](O)CO"
"D-SEDOHEPTULOSE-1-7-P2" "D-sedoheptulose 1,7-bisphosphate" ["sedoheptulose 1,7-bisphosphate", "SBP"] "C7H12O13P2" 366.112 -4 "C(OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(COP([O-])(=O)[O-])=O"
"D-SEDOHEPTULOSE-7-P" "D-sedoheptulose 7-phosphate" ["D-Sedoheptulose-7-P", "heptulose 7-phosphate", "sedoheptulose-7-P", "sedo-heptulose-7-phosphate"] "C7H13O10P" 288.147 -2 "C(O)C([C@@H](O)[C@@H]([C@H](O)[C@@H](COP(=O)([O-])[O-])O)O)=O"
"D-SERINE" "D-serine" [] "C3H7NO3" 105.093 0 "C(O)[C@@H]([NH3+])C(=O)[O-]"
"D-SORBITOL-6-P" "D-sorbitol 6-phosphate" ["D-glucitol 6-phosphate"] "C6H13O9P" 260.137 -2 "C([C@@H]([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])O)O)O)O)O"
"D-sorbose-1-phosphate" "D-sorbose 1-phosphate" [] null null 0 null
"D-tagatofuranose" "D-tagatofuranose" [] "C6H12O6" 180.157 0 "C([C@H]1(OC([C@H]([C@H]1O)O)(O)CO))O"
"D-tagatopyranose" "D-tagatopyranose" [] "C6H12O6" 180.157 0 "C(O)C1(O)([C@@H](O)[C@@H](O)[C@H](O)CO1)"
"D-tagatose" "D-tagatose" [] "C6H12O6" 180.157 0 "C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO"
"D-TAGATURONATE" "D-tagaturonate" ["tagaturonate", "D-arabino-hex-5-ulosonate"] "C6H9O7" 193.133 -1 "C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"D-TARTRATE" "D-tartrate" ["(-)-tartrate", "(-)-tartaric acid", "D-tartarate", "(S,S)-tartrate", "D-tartaric acid", "(2S,3S)-tartaric acid", "(2S,3S)-tartrate", "(S,S)-tartaric acid"] "C4H4O6" 148.072 -2 "C(=O)([O-])[C@@H](O)[C@H](O)C(=O)[O-]"
"D-Tetroses" "a D-tetrose" [] null null 0 null
"D-THREONINE" "D-threonine" ["2-amino-3-hydroxybutyric acid", "(2R,3S)-2-amino-3-hydroxybutanoic acid", "(2R,3S)-2-amino-3-hydroxybutanoate"] "C4H9NO3" 119.12 0 "C[C@H](O)[C@@H]([NH3+])C(=O)[O-]"
"D-TRYPTOPHAN" "D-tryptophan" [] "C11H12N2O2" 204.228 0 "c2([nH]c1(ccccc1c(C[C@@H]([NH3+])C(=O)[O-])2))"
"D-TYROSINE" "D-tyrosine" ["2-amino-3-(4-hydroxyphenyl)-propanoic acid"] "C9H11NO3" 181.191 0 "C([C@@H](Cc1(ccc(O)cc1))[NH3+])(=O)[O-]"
"D-xylofuranose" "D-xylofuranose" [] "C5H10O5" 150.131 0 "C(O)[C@@H]1([C@@H]([C@H](C(O)O1)O)O)"
"D-XYLONATE" "D-xylonate" [] "C5H9O6" 165.122 -1 "C(=O)([O-])[C@H](O)[C@@H](O)[C@H](O)CO"
"D-Xylopyranose" "D-xylopyranose" [] "C5H10O5" 150.131 0 "C1(OC(O)[C@H](O)[C@@H](O)[C@H](O)1)"
"D-Xylose" "D-xylose" ["(+)-xylose", "(D)-Xylose", "D-Xyl", "wood sugar"] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@@H](O)[C@H](O)CO"
"D-Xylulofuranose" "D-xylulofuranose" [] "C5H10O5" 150.131 0 "C(O)C1(O)([C@H]([C@@H](CO1)O)O)"
"D-XYLULOSE" "D-xylulose" ["xylulose", "D-threo-pentulose"] "C5H10O5" 150.131 0 "C(O)[C@@H](O)[C@H](O)C(=O)CO"
"D2-ENOYL-COA" "a 2-enoyl-CoA" ["2,3-dehydroacyl-CoA", "RCH=CHCO-CoA", "a Δ²-enoyl-CoA", "a 2,3-dehydroacyl-CoA"] null null -4 "C([R])\C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"DADP" "dADP" ["2'-deoxyadenosine-5'-diphosphate", "deoxyadenosine-diphosphate", "2'-Deoxyadenosine 5'-diphosphate"] "C10H12N5O9P2" 408.18 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](O)3)"
"DAG-18-2-16-0S" "a diacylglycerol(18:2/16:0)" ["a DAG(18:2/16:0)"] null null 0 "C(O[R1])[C@@H](O[R2])CO[R3]"
"DAMP" "dAMP" ["2'-deoxyadenosine 5'-phosphate", "deoxyadenosine-phosphate", "2'-deoxyadenosine 5''-monophosphate", "2'-dAMP"] "C10H12N5O6P" 329.208 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](O)3)"
"DATP" "dATP" ["2'-deoxyATP", "2'-deoxyadenosine triphosphate", "deoxy-ATP", "deoxyadenosine-triphosphate", "2'-deoxyadenosine-5'-triphosphate"] "C10H12N5O12P3" 487.152 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](O)3)"
"DCDP" "dCDP" ["2'-deoxycytidine diphosphate", "2'-deoxycytidine-5'-diphosphate", "deoxycytidine-diphosphate"] "C9H12N3O10P2" 384.155 -3 "C(OP(OP([O-])([O-])=O)(=O)[O-])[C@@H]2([C@H](C[C@H](n1(c(nc(cc1)N)=O))O2)O)"
"DCMP" "dCMP" ["2'-deoxycytidine 5'-monophosphate", "deoxycytidylate", "deoxycytidylic acid", "deoxycytidine monophosphate", "2'-deoxycytidine 5'-phosphate", "deoxycytidine-phosphate"] "C9H12N3O7P" 305.183 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H](C[C@H](n1(ccc(N)nc(=O)1))O2)O)"
"dCpdG-DNAs" "a dCpdG DNA" [] null null 0 null
"DCPIP" "oxidized DCPIP" ["2,6-dichloro-4-[(4-hydroxyphenyl)imino]", "dichloroindophenol", "2,5-cyclohexadien-1-ol", "DCPIP", "2,6-dichlorophenolindophenol", "2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one", "oxidized dichloroindophenol", "oxidized 2,6-dichlorophenolindophenol", "oxidized DCIP"] "C12H7NO2Cl2" 268.099 0 "c1(cc(O)ccc1N=c2(cc(Cl)c(=O)c(Cl)c2))"
"DCTP" "dCTP" ["2'-deoxycytidine-5'-triphosphate", "deoxycytidine-triphosphate", "deoxy-CTP"] "C9H12N3O13P3" 463.127 -4 "C(OP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])[C@@H]2([C@H](C[C@H](n1(c(nc(cc1)N)=O))O2)O)"
"DDP-NAcMur-Peptides" "a DDP-N-acetylmuramoyl-pentapeptide" [] null null -3 "C[C@H](C(=O)N[C@H](C)C([O-])=O)NC(=O)[C@H](CCC[C@@H]([NH3+])[R])NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1([C@H](O)[C@@H](CO)O[C@@H]([C@H](NC(=O)C)1)OP(=O)([O-])OP(=O)([O-])OC[C@H]2(O[C@H]([C@H](O)[C@H](O)2)N3(CCC(=O)NC(=O)3)))"
"DE-O-GLUCONATE" "2-deoxy-D-gluconate" ["2-deoxygluconate", "2-deoxy-D-gluconic acid"] "C6H11O6" 179.149 -1 "C(O)[C@@H](O)[C@@H](O)[C@H](O)CC(=O)[O-]"
"DE-O-K-GLUCONATE" "3-dehydro-2-deoxy-D-gluconate" ["3-dehydro-2-deoxy-gluconate", "de-O-K-gluconate", "2-deoxy-3-ketogluconate", "2-deoxy-3-oxogluconate", "deoxy-ketogluconate", "2-deoxy-3-dehydro-D-gluconate"] "C6H9O6" 177.133 -1 "C(O)[C@@H](O)[C@@H](O)C(=O)CC(=O)[O-]"
"Deacetylated-Peptidoglycan" "a deacetylated peptidoglycan" [] null null -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[R])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H]([NH3+])3))4))C)=O)C)C(=O)[O-]"
"Deamido-bleomycins" "a deamido-bleomycin" [] null null 0 "Cc1(c(nc([C@H](CC(=O)N)NC[C@H]([NH3+])C(=O)[O-])nc1C(=O)N[C@@H]([C@H](c2(nc[nH]c2))O[C@@H]4(O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H](O)3))4))C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@H](O)C)C(=O)NCCc6(scc(c5(scc(C(=O)N[R])n5))n6))N)"
"DEAMIDO-NAD" "nicotinate adenine dinucleotide" ["deamino-NAD+", "NaADN", "deamido-NAD⁺", "deamidonicotinamide adenine dinucleoetide", "deamido-NAD", "NaAD", "nicotinic acid adenine dinucleotide"] "C21H24N6O15P2" 662.399 -2 "c1([n+](cccc1C([O-])=O)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"Deaminated-Amine-Donors" "a deaminated amino group donor" ["a deaminated amino group acceptor"] null null 0 "O=[a deaminated amino group donor]"
"DECOYININE" "decoyinine" ["angustmycin A"] "C11H13N5O4" 279.255 0 "C=C3(O[C@@](CO)(n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"DEHYDRO-3-DEOXY-L-RHAMNONATE" "2-dehydro-3-deoxy-L-rhamnonate" ["2-keto-3-deoxy-L-rhamnonate", "2-dehydro-3,6-dideoxy-L-mannonate", "2-dehydro-3-deoxy-L-rhamnonic acid", "L-2-keto-3-deoxyrhamnonate"] "C6H9O5" 161.134 -1 "C[C@H](O)[C@H](O)CC(=O)C([O-])=O"
"DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE" "2-dehydro-3-deoxy-D-galactonate 6-phosphate" ["2-keto-3-deoxy-D-galactonate 6-phosphate"] "C6H8O9P" 255.098 -3 "C(OP(=O)([O-])[O-])[C@@H](O)[C@H](O)CC(=O)C([O-])=O"
"DEHYDROQUINATE" "3-dehydroquinate" ["3-dehydroquinic acid", "5-dehydroquinic acid", "5-dehydroquinate", "5-de-H-quinate", "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate"] "C7H9O6" 189.144 -1 "C(=O)([O-])[C@]1(O)(CC(=O)[C@@H](O)[C@H](O)C1)"
"Delta-14-steroids" "a Δ¹⁴steroid" [] null null 0 "CC34(CCC2(C(CCC1(CCCCC(C)12))C/3=C\CC([R])4))"
"Delta-amino-acids" "a δ amino acid" [] null null 0 "C(=O)([O-])C([R1])C(C([R3])[NH3+])[R2]"
"Delta-GalA-rhamnogalacturonan" "4-deoxy-4,5-unsaturated α-D-galactopyranosyluronate-[rhamnogalacturonan I oligosaccharide]" [] null null -1 "C(C1(\O[C@@H]([C@@H]([C@H](\C=1)O)O)O[a rhamnogalacturonan type I]))([O-])=O"
"Delta-Lactams" "a δ-lactam" [] null null 0 "C1([R4])(N([R5])C(=O)C([R1])C([R2])C([R3])1)"
"Delta-lactones" "a δ-lactone" [] null null 0 "C1([R2])(C([R1])C(OC([R4])C([R3])1)=O)"
"Delta-Selinenes" "a δ-selinene" ["a (4aR)-1,4a-dimethyl-7-(propan-2-yl)-2,3,4,4a,5,6-hexahydronaphthalene", "a naphthalene, 2,3,4,4a,5,6-hexahydro-1,4a-dimethyl-7-(1-methylethyl)-", "a β-cyperene"] "C15H24" 204.355 0 "CC(C1(\CCC2(CCCC(/C)=C(/C=1)/2)C))C"
"DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE" "(S)-2,3,4,5-tetrahydrodipicolinate" ["2,3,4,5-tetrahydrodipicolinate", "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate", "Δ¹-piperideine-2,6-dicarboxylate", "tetrahydrodipicolinate", "tetrahydropyridine-2,6-dicarboxylate", "L-2,3,4,5-tetrahydrodipicolinate"] "C7H7NO4" 169.137 -2 "C1(CC(/C([O-])=O)=N\[C@@H](C1)C([O-])=O)"
"DELTA3-ISOPENTENYL-PP" "isopentenyl diphosphate" ["isopentenyl-PP", "isopentenyl pyrophosphate", "δ(3)-isopentenyl-PP", "Δ³-isopentenyl-PP", "3-methylbut-3-enyl diphosphate", "3-methylbut-3-enyl pyrophosphate", "3-methylbut-3-en-1-yl diphosphate"] "C5H9O7P2" 243.069 -3 "C=C(C)CCOP([O-])(=O)OP([O-])(=O)[O-]"
"Delta5-Delta7-Steroids" "a Δ5,7-sterol" [] null null 0 "CC12(CCC4(C(C(CCC([R])1)2)=C\C=C3(CC(O)CCC(C)34)))"
"Delta7-Steroids" "a Δ7-sterol" [] null null 0 "CC12(CCC4(C(C(CCC([R])1)2)=CCC3(CC(O)CCC(C)34)))"
"Demethylated-Ubiquinols" "a 3-demethyubiquinol" ["a 3-methoxy-6-methyl-5-(all trans-polyprenyl)benzene-1,2,4-triol"] null null 0 "C([R])C(\C)=C/Cc1(c(C)c(O)c(O)c(OC)c(O)1)"
"Demethylmenaquinols" "a 2-demethylmenaquinol" [] null null 0 "CC(/C[R])=C\Cc2(cc(O)c1(ccccc1c(O)2))"
"DEMETHYLMENAQUINONE" "2-demethylmenaquinone-8" ["demethylmenaquinone 8"] "C50H70O2" 703.102 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(cc(=O)c2(ccccc(c(=O)1)2))"
"Demethylmenaquinones" "a 2-demethylmenaquinone" [] null null 0 "CC(/C[R])=C\Cc1(c(c2(c(c(c1)=O)cccc2))=O)"
"DEOXY-D-RIBOSE-1-PHOSPHATE" "2-deoxy-α-D-ribose 1-phosphate" ["deoxy-D-ribose 1-phosphate", "2-deoxy-D-ribose-1-phosphate"] "C5H9O7P" 212.096 -2 "C(O)[C@H]1(O[C@H](OP([O-])(=O)[O-])C[C@H](O)1)"
"DEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE" "2'-deoxy-5-hydroxymethylcytidine-5'-triphosphate" ["hydroxymethyl-dCTP"] "C10H14N3O14P3" 493.154 -4 "C(O)c1(c(N)nc(n(c1)[C@H]2(C[C@@H]([C@@H](COP([O-])(=O)OP([O-])(=O)OP(=O)([O-])[O-])O2)O))=O)"
"Deoxy-Ribonucleoside-3P" "a 2'-deoxyribonucleoside 3'-monophosphate" ["a deoxyribonucleoside 3'-monophosphate", "deoxynucleoside 3'-phosphate", "a 2'-deoxynucleoside 3'-monophosphate", "a 2'-deoxynucleoside 3'-phosphate", "a deoxynucleoside 3'-monophosphate"] null null -2 "C1([C@H](OP(=O)([O-])[O-])[C@@H](CO)O[C@@H]([a nucleobase])1)"
"Deoxy-Ribonucleoside-Diphosphates" "a 2'-deoxyribonucleoside 5'-diphosphate" ["a deoxyribonucleoside diphosphate", "a deoxynucleoside diphosphate", "2'-deoxyribonucleoside diphosphate", "deoxynucleoside diphosphate", "deoxyribonucleoside diphosphate", "a 2'-deoxyribonucleoside diphosphate"] null null -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])C[C@H](O)1)"
"Deoxy-Ribonucleoside-Monophosphates" "a 2'-deoxyribonucleoside 5'-monophosphate" ["a deoxyribonucleoside monophosphate", "a 2'-deoxynucleoside 5'-monophosphate", "a 2'-deoxynucleoside 5'-phosphate", "a deoxynucleoside monophosphate", "a deoxynucleoside 5'-monophosphate"] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])C[C@H](O)1)"
"Deoxy-Ribonucleoside-Triphosphates" "a 2'-deoxyribonucleoside 5'-triphosphate" ["a deoxynucleoside triphosphate", "a deoxyribonucleoside triphosphate", "a dNTP"] null null -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])C[C@H](O)1)"
"Deoxy-Ribonucleosides" "a 2'-deoxyribonucleoside" ["a deoxyribonucleoside"] null null 0 "C(O)[C@H]1(O[C@@H]([a nucleobase])C[C@H](O)1)"
"DEOXY-RIBOSE-1P" "deoxyribose 1-phosphate" [] "C5H9O7P" 212.096 -2 "C(O)[C@H]1(OC(OP([O-])(=O)[O-])C[C@H](O)1)"
"DEOXY-RIBOSE-5P" "2-deoxy-D-ribose 5-phosphate" [] "C5H9O7P" 212.096 -2 "C(OP([O-])(=O)[O-])[C@@H]1([C@@H](O)CC(O)O1)"
"Deoxy-Sugars" "a deoxy sugar" [] null null 0 null
"DEOXYADENOSINE" "2'-deoxyadenosine" ["deoxyadenosine", "2-deoxy-adenosine", "adenine 2'-deoxyriboside"] "C10H13N5O3" 251.244 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](O)3)"
"DEOXYCHOLATE" "deoxycholate" ["deoxycholic acid", "3α,12α-dihydroxy-5β-cholanate"] "C24H39O4" 391.57 -1 "C[C@@H]([C@H]3(CC[C@H]4([C@@H]2(CC[C@@H]1(C[C@H](O)CC[C@@](C)1[C@H]2C[C@H](O)[C@](C)34)))))CCC(=O)[O-]"
"DEOXYCYTIDINE" "2'-deoxycytidine" ["d-cytidine", "deoxycytidine", "cytosine 2'-deoxyriboside"] "C9H13N3O4" 227.219 0 "C(O)[C@@H]2([C@H](C[C@H](n1(ccc(N)nc(=O)1))O2)O)"
"DEOXYGUANOSINE" "2'-deoxyguanosine" ["deoxyguanosine", "guanine 2'-deoxyriboside"] "C10H13N5O4" 267.244 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"Deoxyhexoses" "a deoxyhexose" [] null null 0 null
"Deoxyhypusine-Synthase-Lysine" "a [deoxyhypusine synthase]-L-lysine" [] null null 0 "C([NH3+])CCC[C@@H](C(=O)[a deoxyhypusine synthase])[N-][a deoxyhypusine synthase]"
"DEOXYINOSINE" "2'-deoxyinosine" ["deoxyinosine", "hypoxanthine 2'-deoxyriboside"] "C10H12N4O4" 252.229 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(O)ncn2)))C[C@H](O)3)"
"DEOXYMORPHOLINOFRUCTOSE" "1-deoxy-1-morpholino-D-fructose" [] "C10H19NO6" 249.263 0 "C1(N(CCOC1)C[C@]2(O)(O[C@H](CO)[C@@H](O)[C@H](O)2))"
"Deoxynucleoside-Derivatives" "a deoxynucleoside derivative" [] null null 0 null
"Deoxynucleotides" "a 2'-deoxyribonucleotide" ["a deoxynucleotide", "a deoxyribonucleotide"] null null 0 "C(O)[C@H]1(O[C@@H]([a nucleobase])C[C@@H]1O)"
"Deoxypentoses" "a deoxypentose" ["deoxypentose", "deoxypentoses"] null null 0 null
"Deoxyribonucleosides-in-DNA" "a deoxyribonucleoside within DNA" ["a nucleoside within DNA"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]1(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])1)"
"Deoxystreptamine-Antib" "a 2-deoxystreptamine antibiotic" [] null null 1 "C1([C@@H]([NH3+])C(O[R])[C@@H](O)C(O[R])[C@@H](N)1)"
"DEOXYURIDINE" "2'-deoxyuridine" ["deoxyuridine", "uracil 2'-deoxyriboside"] "C9H12N2O5" 228.204 0 "C(O)[C@@H]2([C@H](C[C@H](n1(ccc(=O)[nH]c1=O))O2)O)"
"DEOXYXYLULOSE-5P" "1-deoxy-D-xylulose 5-phosphate" ["DXP", "deoxyxylulose-5-phosphate", "D-1-deoxyxylulose-5-P", "1-deoxy-D-threo-pentulose 5-phosphate", "DOXP"] "C5H9O7P" 212.096 -2 "CC(=O)[C@@H](O)[C@H](O)COP([O-])(=O)[O-]"
"DEPHOSPHO-COA" "3'-dephospho-CoA" ["3-dephospho-CoA", "dephosphocoenzyme A"] "C21H33N7O13P2S" 685.538 -2 "CC(C)(COP([O-])(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])[C@@H](O)C(=O)NCCC(=O)NCCS"
"Depsipeptides" "a depsipeptide" [] null null 0 "C([NH3+])([R1])C(=O)NC([R2])C(=O)OC([R3])C(=O)NC([R4])C(=O)NC(C([O-])=O)[R5]"
"DERMATAN-L-IDURONATE" "dermatan-[core protein]" ["[dermatan]-α-L-iduronate", "a [dermatan] containing α-L-iduronate", "an α-L-iduronate in [dermatan]", "a 3-O-dermatan-L-seryl-[protein]"] null null -3 "CC(=O)N[C@H]8([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)5))O[C@@H](C(=O)[O-])6))O[C@H](CO)[C@H](O)[C@H](O[C@@H]7(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]7O))8)"
"Dermatan-NacGal" "[dermatan] containing N-acetyl-D-galactosamine" ["[dermatan]-N-acetylgalactosamine"] null null 0 "CC(N[C@H]1([C@H](O[R1])O[C@H](CO)[C@@H]([C@@H]1O[R2])O))=O"
"Dermatan-NAcGal-4-sulfates" "[dermatan sulfate] containing 4-O-sulfo-N-acetyl-D-galactosamine-[core protein]" ["[dermatan]-N-acetyl-galactosamine 4'-sulfate", "[dermatan]-4-O-sulfo-N-acetylgalactosamine"] null null -5 "CC(=O)N[C@H]8([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](OS(=O)([O-])=O)5))O[C@@H](C(=O)[O-])6))O[C@H](CO)[C@H](OS(=O)([O-])=O)[C@H](OC7(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]7O))8)"
"Dermatan-NAcGal-46-disulfates" "dermatan sulfate containing 4,6-di-O-sulfo-N-acetyl-D-galactosamine and L-iduronate 2-O-sulfate" ["[dermatan]-N-acetyl-galactosamine 4',6'-disulfate", "[dermatan]-N-acetyl-galactosamine 4',6'-bissulfate"] null null -9 "CC(=O)N[C@H]8([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](COS([O-])(=O)=O)[C@H](OS(=O)([O-])=O)[C@H](O[C@@H]7(O[C@@H](C(=O)[O-])[C@@H](O[C@@H]6(O[C@H](COS([O-])(=O)=O)[C@H](OS(=O)([O-])=O)[C@H](OC5(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]5OS([O-])(=O)=O))[C@@H](NC(C)=O)6))[C@H](O)[C@@H](OS([O-])(=O)=O)7))8)"
"Dermatan-NAcGal-6-sulfates" "[dermatan]-6-O-sulfo-N-acetylgalactosamine" ["[dermatan]-N-acetyl-galactosamine 6'-sulfate"] null null -1 "CC(N[C@H]1([C@H](O[R1])O[C@H](COS(=O)(=O)[O-])[C@@H]([C@@H]1O[R2])O))=O"
"Dermatan-Sulfate" "dermatan sulfate containing 4-O-sulfo-N-acetyl-D-galactosamine and L-iduronate 2-O-sulfate-[core protein]" [] null null -7 "CC(=O)N[C@H]8([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](OS(=O)([O-])=O)[C@H](O[C@@H]7(O[C@@H](C(=O)[O-])[C@@H](O[C@@H]6(O[C@H](CO)[C@H](OS(=O)([O-])=O)[C@H](O[C@@H]5(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]5OS(=O)(=O)[O-]))[C@@H](NC(C)=O)6))[C@H](O)[C@@H](OS(=O)(=O)[O-])7))8)"
"Dermatan-sulfate-disaccharides" "dermatan sulfate disaccharide" ["IdoA2S-GalNAC4S", "dermatan sulfate disaccharide", "β-IdoA2S-(1→3)-GalNAC4S"] "C14H20NO18S2" 554.428 -3 "CC(=O)N[C@H]2([C@@H](O)O[C@H](CO)[C@H](OS(=O)([O-])=O)[C@H](O[C@@H]1(O[C@@H](C([O-])=O)[C@@H](O)[C@H](O)[C@@H](OS(=O)(=O)[O-])1))2)"
"Dermatan-sulfate-L-IdoA2S" "[dermatan-sulfate] containing 2-O-sulfo-α-L-iduronate" ["a 2-O-sulfo-α-L-iduronate in [dermatan]"] null null -4 "CC(=O)N[C@H]8([C@H](O[C@H]6([C@H](O)[C@@H](OS(=O)([O-])=O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)5))O[C@@H](C(=O)[O-])6))O[C@H](CO)[C@H](O)[C@H](OC7(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]7O))8)"
"DETHIOBIOTIN" "dethiobiotin" ["desthiobiotin", "DTB", "D-desthiobiotin"] "C10H17N2O3" 213.256 -1 "C[C@@H]1(NC(=O)N[C@@H]1CCCCCC(=O)[O-])"
"DEXTRAN" "a dextran" ["DEAE-dextran", "dextran T 500-", "dextran T 40-", "dextran B 1355-S", "dextran B 1355-", "saviosol", "rondex", "rheopolyglucin", "rheomacrodex", "rheoisodex", "rheodextran", "promit", "polyglucin", "macrodex", "infukoll", "hyskon", "hemodex", "dextran 80-", "dextran 75-", "dextran 70-", "dextran 40000-", "dextran 40-", "dextran T-500-", "dextran T-40-", "dextran T 70-", "dextran M 70-", "dextran b512", "dextran b1355", "dextran B-1355-", "dextran B-1355-S"] null null 0 "C(OC2(O[C@H](CO[C@H]1(O[C@H](CO[R1])[C@@H](O)[C@H](O)[C@H]1O))[C@@H](O)[C@H](O)[C@H]2O))[C@H]4(O[C@@H]([C@H](O)[C@@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O))4)OC[C@H]5(O[C@@H]([C@H](O)[C@@H](O)[C@H](O)5)OC[C@H]9(O[C@H](OC[C@@H]6([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[R2])O6))[C@H](O)[C@@H](O[C@H]8(O[C@H](CO[C@H]7(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O))[C@@H](O)[C@H](O)[C@H]8O))[C@H](O)9)))"
"Dextran-Fragments" "a dextran fragment" [] null null 0 null
"Dextrins" "a dextrin" ["dextrin"] null null 0 null
"DGDG" "a digalactosyldiacylglycerol" ["DGDG"] null null 0 "C(O)[C@H]1(OC([C@H](O)[C@@H](O)[C@@H](O)1)OC[C@H]2(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@@H](O)2))"
"DGDP" "dGDP" ["2'-deoxyguanosine-5'-diphosphate", "deoxyguanosine-diphosphate"] "C10H12N5O10P2" 424.18 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"DGMP" "dGMP" ["2'-dG-5'-MP", "2'-deoxyguanosine 5'-monophosphate", "vernine", "2'-deoxyguanosine 5'-phosphate", "deoxyguanosine-phosphate"] "C10H12N5O7P" 345.208 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"DGTP" "dGTP" ["2'-deoxyguanosine-5'-triphosphate", "deoxy-GTP", "deoxyguanosine-triphosphate"] "C10H12N5O13P3" 503.152 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))C[C@H](O)3)"
"DI-H-OROTATE" "(S)-dihydroorotate" ["dihydro-L-orotate", "(S)-4,5-dihydroorotate", "(S)-4,5-dihydroorotic acid", "(S)-hydroorotic acid", "(S)-di-H-orotate", "L-dihydroorotate", "4,5-dihydro-L-orotate", "L-4,5-dihydroorotate", "(S)-4-pyrimidinecarboxylic acid"] "C5H5N2O4" 157.105 -1 "C1(C(=O)NC(=O)N[C@H](C(=O)[O-])1)"
"DI-H-URACIL" "5,6-dihydrouracil" ["dihydrouracil", "DI-H-uracil"] "C4H6N2O2" 114.104 0 "C1(NC(CCN1)=O)=O"
"DI-N-ACETYL-BETA-D-GLUCOSAMINYL" "N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3-(N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,6)-β-D-mannosyl-1,4-N-acetyl-β-D-glucosaminyl-R" [] null null 0 "CC(N[C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2([C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3([C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)))O)O[C@@H]5([C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6([C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)))O))CO)O[a glycoprotein]))=O"
"Di-Rhamnolipids" "a di-rhamnolipid" [] null null -1 "C([R1])[C@H](CC(=O)[O-])OC(=O)C[C@@H](C[R2])O[C@H]2([C@H](O[C@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1))[C@H](O)[C@@H](O)[C@H](C)O2)"
"Di-trans-poly-cis-polyprenyl-PP" "a di-trans, poly-cis-polyisoprenyl diphosphate" [] null null -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"DIACETYL" "diacetyl" ["2,3-butanedione", "biacetyl", "dimethylglyoxal", "2,3-diketobutane", "2,3-dioxobutane", "butadione", "dimethyl diketone", "butanedione"] "C4H6O2" 86.09 0 "CC(C(C)=O)=O"
"DIACETYLCHITOBIOSE-6-PHOSPHATE" "N,N'-diacetylchitobiose 6'-phosphate" ["diacetylchitobiose 6-phosphate"] "C16H27N2O14P" 502.368 -2 "CC(=O)N[C@H]1(C(O)O[C@H](CO)[C@H]([C@H](O)1)O[C@@H]2(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)2)COP([O-])(=O)[O-]))"
"diacyl-3-Glc-16-Glc-16-Glc-glycerol" "a 1,2-diacyl-3-O-[β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl]-sn-glycerol" ["triglucosyl-1,2 diacylglycerol"] null null 0 "C(O)[C@H]3(O[C@@H](OC[C@H]2(O[C@@H](OC[C@H]1(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2))[C@H](O)[C@@H](O)[C@H](O)3)"
"diacyl-3-O-glucl-1-6-gluc-sn-glycerol" "a 1,2-diacyl-3-O-[β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl]-sn-glycerol" ["diglucosyl-diacylglycerol", "Glc2-DAG"] null null 0 "C(O)[C@H]2(O[C@@H](OC[C@H]1(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"Diacyl-sn-Glycerols" "a diacyl-sn-glycerol" [] null null 0 "C(O[R1])[C@@H](O[R2])CO[R3]"
"Diacylglycerides" "a diglyceride" ["a diacylglycerol"] null null 0 "C(O[R3])C(CO[R1])O[R2]"
"DIACYLGLYCEROL" "a 1,2-diacyl-sn-glycerol" ["a D-1,2-diglyceride", "a 1,2-diacylglycerol", "a D-1,2-diacylglycerol", "DAG"] null null 0 "C(O)[C@@H](COC(=O)[R1])OC(=O)[R2]"
"Diacylglycerol-NNN-trimethylhomoserines" "a diacylglyceryl-N,N,N-trimethyl-L-homoserine" ["DGTS", "a diacylglyceryl-N,N,N-trimethylhomoserine"] null null 0 "C[N+](C)(C)[C@@H](CCOC[C@H](OC(=O)[R2])COC(=O)[R1])C([O-])=O"
"Diacylglycerol-Prolipoproteins" "an (S-diacyl-sn-glyceryl)-L-cysteinyl-[apolipoprotein]" [] null null 1 "C(=O)([a prolipoprotein])[C@@H]([NH3+])CSC[C@H](OC([R2])=O)COC([R1])=O"
"DIACYLGLYCEROL-PYROPHOSPHATE" "a 1,2-diacyl-sn-glycerol 3-diphosphate" ["DGPP", "a diacylglycerol pyrophosphate", "a 1,2-diacylglycerol 3-diphosphate", "a diacylglycerol 3-diphosphate"] null null -3 "C(OC([R1])=O)[C@@H](OC(=O)[R2])COP([O-])(=O)OP([O-])(=O)[O-]"
"Diacylglycerolhomoserines" "a diacylglycerolhomoserine" ["DGHS", "a diacylglycerol-L-homoserine"] null null 0 "C(OCC[C@H]([NH3+])C([O-])=O)[C@H](OC(=O)[R2])COC(=O)[R1]"
"Diadenosine-polyphosphates" "a diadenosine polyphosphate" [] null null 0 null
"Dialkyl-phosphates" "a dialkyl phosphate" [] null null 0 "O(P(O)(=O)O[R2])[R1]"
"DIALKYLKETONE-CPD" "a dialkyl ketone" [] null null 0 "C([R])([R])=O"
"Diamines" "a diamine" [] null null 0 null
"DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR" "2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one" ["2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine", "DARP", "2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate", "2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate", "2,5-diamino-6-(D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate"] "C9H14N5O8P" 351.212 -2 "C([C@@H]2([C@@H](O)[C@@H](O)[C@H](Nc1(c(N)c(=O)[nH]c(n1)N))O2))OP(=O)([O-])[O-]"
"DIAMINONONANOATE" "(7R,8S)-diaminononanoate" ["(7R,8S)-7,8-diaminopelargonate", "DAPA"] "C9H21N2O2" 189.277 1 "C[C@@H]([C@@H](CCCCCC([O-])=O)[NH3+])[NH3+]"
"Diaryl-Sulfone-Derivatives" "a diaryl sulfone derivative" [] null null 0 null
"Diazines" "a diazine" [] null null 0 null
"Dibenzoquinolizines" "a dibenzoquinolizine" [] null null 0 null
"dicarboxylate" "a dicarboxylate" ["a dicarboxylic acid"] null null 0 null
"DICARBOXYLIC-ACID-MONOAMIDES" "a monoamide of a dicarboxylate" ["monoamide of a dicarboxylic acid"] null null 0 null
"Dichlorobenzoate" "a dichlorobenzoate" [] null null 0 null
"DICOUMAROL" "dicoumarol" ["dicoumarin", "melitoxin", "bis-hydroxycoumarin", "dicumarol"] "C19H12O6" 336.3 0 "c1(cc4(c(cc1)OC(C(\CC2(/C(Oc3(c(C(/O)=2)cccc3))=O))=C4/O)=O))"
"Diesters" "a diester" [] null null 0 null
"Dietary-retinyl-esters" "a dietary all-trans-retinyl ester" [] null null 0 "CC(/C=C/C1(/C(C)(C)CCCC(/C)=1))=C\C=C\C(/C)=C\COC(=O)[R]"
"Diether-Lipids" "a diether lipid" [] null null 0 null
"Diether-Phospholipids" "a diether phospholipid" [] null null -1 "C([C@@H](COP(O[R1])([O-])=O)O[R3])O[R2]"
"DIETHYLDITHIOCARBAMATE" "diethyldithiocarbamate" ["diethyldithiocarbamic acid", "Ditiocarb", "diethylcarbamodithioic acid", "diethyldithione", "Imuthiol", "diethyl dithiocarbamate", "DIECA"] "C5H10NS2" 148.261 -1 "CCN(CC)C(=S)[S-]"
"DIETHYLPYROCARBONATE" "diethylpyrocarbonate" ["DEPC"] "C6H10O5" 162.142 0 "CCOC(OC(OCC)=O)=O"
"Difucosyl-sialyl-Lewis-X" "a difucosylated sialylated Lewis x epitope" ["αNeuNAc-(2→3)-βGal-(1→4)-[αFuc-(1→3)-βGlcNAc]-(1→3)-βGal-(1→4)-[αFuc-(1→3)-βGlcNAc]-R", "NeuNAca2→3Galβl→4[Fuca(l→3)GlcNAc]1→3Galβl→4[Fuca(l→3)GlcNAc]-R"] null null -1 "C[C@@H]7(O[C@@H](O[C@@H]6([C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@@H](O[C@H]5([C@H](O)[C@@H](O[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@]1(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO))[C@@H](O)2))[C@H](O[C@H]3([C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O))[C@@H](NC(C)=O)4))[C@@H](O)[C@@H](CO)O5))6)O[R]))[C@H]([C@@H]([C@@H]7O)O)O)"
"Digalactosyldiacylglycerols-34-1" "digalactosyldiacylglycerol-34:1" ["DGDG-34:1", "DGDG34:1"] null null 0 null
"Digalactosyldiacylglycerols-34-2" "digalactosyldiacylglycerol-34:2" ["DGDG-34:2", "DGDG34:2"] null null 0 null
"Digalactosyldiacylglycerols-34-3" "digalactosyldiacylglycerol-34:3" ["DGDG-34:3", "DGDG34:3"] null null 0 null
"Digalactosyldiacylglycerols-34-4" "digalactosyldiacylglycerol-34:4" ["DGDG-34:4", "DGDG34:4"] null null 0 null
"Digalactosyldiacylglycerols-34-5" "digalactosyldiacylglycerol-34:5" ["DGDG-34:5", "DGDG34:5"] null null 0 null
"Digalactosyldiacylglycerols-34-6" "digalactosyldiacylglycerol-34:6" ["DGDG-34:6", "DGDG34:6"] null null 0 null
"Digalactosyldiacylglycerols-36-1" "digalactosyldiacylglycerol-36:1" ["DGDG-36:1", "DGDG36:1"] null null 0 null
"Digalactosyldiacylglycerols-36-2" "digalactosyldiacylglycerol-36:2" ["DGDG-36:2", "DGDG36:2"] null null 0 null
"Digalactosyldiacylglycerols-36-3" "digalactosyldiacylglycerol-36:3" ["DGDG-36:3", "DGDG36:3"] null null 0 null
"Digalactosyldiacylglycerols-36-4" "digalactosyldiacylglycerol-36:4" ["DGDG-36:4", "DGDG36:4"] null null 0 null
"Digalactosyldiacylglycerols-36-5" "digalactosyldiacylglycerol-36:5" ["DGDG-36:5", "DGDG36:5"] null null 0 null
"Digalactosyldiacylglycerols-36-6" "digalactosyldiacylglycerol-36:6" ["DGDG-36:6", "DGDG36:6"] null null 0 null
"Digalactosyldiacylglycerols-38-3" "digalactosyldiacylglycerol-38:3" ["DGDG-38:3", "DGDG38:3"] null null 0 null
"Digalactosyldiacylglycerols-38-4" "digalactosyldiacylglycerol-38:4" ["DGDG-38:4", "DGDG38:4"] null null 0 null
"Digalactosyldiacylglycerols-38-5" "digalactosyldiacylglycerol-38:5" ["DGDG-38:5", "DGDG38:5"] null null 0 null
"Digalactosyldiacylglycerols-38-6" "digalactosyldiacylglycerol-38:6" ["DGDG-38:6", "DGDG38:6"] null null 0 null
"Digitoxose" "digitoxose" [] null null 0 null
"DIHYDRO-DIOH-BENZOATE" "(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate" [] "C7H7O4" 155.13 -1 "C([O-])(=O)C1(\[C@@H]([C@H](\C=C/C=1)O)O)"
"Dihydro-Lipoyl-Proteins" "a [lipoyl-carrier protein]-N⁶-[(R)-dihydrolipoyl]-L-lysine" ["an [enzyme]-N⁶-(dihydrolipoyl)lysine"] null null 0 "C(NC(CCCC[C@@H](S)CCS)=O)CCC[C@@H](C(=O)[a [lipoyl-carrier protein]])N[a [lipoyl-carrier protein]]"
"DIHYDRO-NEO-PTERIN" "D-erythro-7,8-dihydroneopterin" ["2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine", "2-amino-4-hydroxy-6-(D-erythro)-trihydroxypropyldihydropteridine", "dihydro-neo-pterin", "DHN", "7,8-dihydro-D-neopterin"] "C9H13N5O4" 255.233 0 "C1(Nc2(nc(N)[nH]c(=O)c(/N=C1/[C@H](O)[C@H](O)CO)2))"
"DIHYDRO-SPHINGOSINE" "a sphinganine" ["a dihydrosphingosine"] null null 1 "C([R])CCCCCCCCCCCCCCC(C(CO)[NH3+])O"
"DIHYDRO-THYMINE" "5,6-dihydrothymine" ["dihydrothymine"] "C5H8N2O2" 128.13 0 "CC1(C(NC(=O)NC1)=O)"
"Dihydrocarveols" "a dihydrocarveol" [] "C10H18O" 154.252 0 "C=C(C1(CC(C(CC1)C)O))C"
"Dihydrocarvones" "a dihydrocarvone" [] "C10H16O" 152.236 0 "C=C(C)C1(CCC(C)C(=O)C1)"
"DIHYDROCOUMARIN" "3,4-dihydrocoumarin" ["meliotine", "2-chromanone", "melilotin", "melilotol", "melilotic lactone", "o-hydroxydihydrocinnamic acid lactone", "hydrocoumarin", "2-hydroxydihydrocinnamic acid lactone", "1,2-benzodihydropyrone"] "C9H8O2" 148.161 0 "c1(cc2(c(cc1)OC(CC2)=O))"
"Dihydroflavonols" "a dihydroflavonol" [] null null 0 "c1([R3])(c([R4])c([R5])c(c([R1])c([R2])1)C2(Oc3(c([R9])c([R8])c([R7])c([R6])c(C(=O)C(O)2)3)))"
"DIHYDROFOLATE" "7,8-dihydrofolate monoglutamate" ["7,8-pteroylglutamic acid", "7,8-pteroylglutamate", "7,8-dihydropteroyl monoglutamate", "H₂PteGlu", "H₂PteGlu₁", "dihydrofolate", "7,8-dihydropteroylglutamate", "7,8-dihydrofolate"] "C19H19N7O6" 441.402 -2 "C(Nc1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))C3(CNc2(c(c(=O)[nH]c(N)n2)N=3))"
"Dihydrofolate-Derivatives" "a dihydrofolate derivative" [] null null 0 null
"DIHYDROFOLATE-GLU-N" "a 7,8-dihydrofolate" ["a dihydropteroate glutamate"] null null -1 "C([R])(CC[C@@H](C(=O)[O-])NC(=O)c1(ccc(cc1)NCC3(CNc2(c(c(=O)[nH]c(N)n2)N=3))))=O"
"Dihydrofurano-Derivatives" "dihydrofurano derivative" [] "C21H22O7" 386.401 0 "CC(O)(C)CCc2(c(O)c3(C(=O)C(/c1(ccc(O)cc(O)1))=C/Oc(cc(OC)2)3))"
"DIHYDROLIPOAMIDE" "dihydrolipoamide" [] "C8H17NOS2" 207.348 0 "C(CCC(N)=O)C[C@@H](S)CCS"
"DIHYDROLIPOYL-GCVH" "a [glycine-cleavage complex H protein] N⁶-dihydrolipoyl-L-lysine" [] null null 0 "C(NC(=O)CCCCC(CCS)S)CCC[C@@H](C(=O)[a glycine-cleavage complex H protein])N[a glycine-cleavage complex H protein]"
"Dihydromenaquinols" "a dihydromenaquinol" [] null null 0 null
"Dihydromenaquinones" "a dihydromenaquinone" [] null null 0 null
"DIHYDROMONAPTERIN-TRIPHOSPHATE" "7,8-dihydromonapterin triphosphate" ["H₂MTP", "6-(L-threo-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate", "dihydromonapterin-triphosphate", "D-threo-7,8-dihydroneopterin triphosphate"] "C9H12N5O13P3" 491.141 -4 "C1(Nc2(nc(N)[nH]c(=O)c(/N=C1/[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])2))"
"DIHYDRONEOPTERIN-P" "7,8-dihydroneopterin 3'-phosphate" ["dihydroneopterin 3'-monophosphate", "dihydroneopterin-P", "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate", "dihydroneopterin 3'-phosphate", "7,8-dihydro-D-neopterin 3'-phosphate"] "C9H12N5O7P" 333.197 -2 "C1(Nc2(nc(N)[nH]c(=O)c(/N=C1/[C@H](O)[C@H](O)COP(=O)([O-])[O-])2))"
"DIHYDRONEOPTERIN-P3" "7,8-dihydroneopterin 3'-triphosphate" ["6-(L-erythro-1,2-dihydroxypropyl 3-triphosphate)-7,8-dihydropterin", "6-[(1S,2R)-1,2-dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin", "6-(D-erythro-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate", "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate", "dihydroneopterin triphosphate", "H₂NTP", "7,8-dihydroneopterin triphosphate"] "C9H12N5O13P3" 491.141 -4 "C1(Nc2(nc(N)[nH]c(=O)c(/N=C1/[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])2))"
"DIHYDROPTERIN-CH2OH-PP" "(7,8-dihydropterin-6-yl)methyl diphosphate" ["6-hydroxymethyl-dihydropterin pyrophosphate", "6-hydroxymethyl-dihydropterin diphosphate", "6-hydroxymethyl-7,8-dihydropterin diphosphate"] "C7H8N5O8P2" 352.116 -3 "C2(C(/COP(=O)([O-])OP(=O)([O-])[O-])=N\c1(c(=O)[nH]c(N)nc1N2))"
"Dihydroquercetins" "taxifolin" ["a cis or trans dihydroquercetin", "dihydroquercetin"] "C15H12O7" 304.256 0 "c1(cc(O)c(O)cc1C2(Oc3(cc(O)cc(O)c(C(=O)[C@H](O)2)3)))"
"DIHYDROSIROHYDROCHLORIN" "precorrin-2" ["dihydrosirohydrochlorin"] "C42H41N4O16" 857.803 -7 "C[C@]1(CC(=O)[O-])([C@@H](C5(\[NH2+]C\1=C/C2([C@@H](CCC(=O)[O-])[C@](C(\N=2)=C\c3([nH]c(c(CCC(=O)[O-])c(CC(=O)[O-])3)Cc4(c(CCC(=O)[O-])c(CC(=O)[O-])c([nH]4)\C=5)))(C)CC(=O)[O-])))CCC(=O)[O-])"
"DIHYDROXY-ACETONE-PHOSPHATE" "glycerone phosphate" ["dihydroxyacetone phosphate", "dihydroxyacetone-P", "di-OH-acetone-P", "dihydroxy-acetone phosphate", "3-hydroxy-2-oxopropyl phosphate"] "C3H5O6P" 168.043 -2 "C(C(=O)CO)OP([O-])([O-])=O"
"DIHYDROXY-BUTANONE-P" "1-deoxy-L-glycero-tetrulose 4-phosphate" ["3,4-dihydroxy-2-butanone-4-phosphate", "tetrolose phosphate", "3,4-dihydroxy-2-butanone-4-P", "L-3,4-dihydroxybutan-2-one-4-phosphate"] "C4H7O6P" 182.069 -2 "CC(=O)[C@H](O)COP([O-])(=O)[O-]"
"DIHYDROXYACETONE" "dihydroxyacetone" ["glycerone", "1,3-dihydroxyacetone", "dihydroxy-acetone"] "C3H6O3" 90.079 0 "C(C(CO)=O)O"
"DIHYDROXYNAPHTHOATE" "1,4-dihydroxy-2-naphthoate" ["DHNA", "2-carboxy-1,4-naphthoquinol"] "C11H7O4" 203.174 -1 "C([O-])(=O)c1(c(O)c2(c(c(O)c1)cccc2))"
"DIHYDROXYPENTANEDIONE" "(4S)-4,5-dihydroxypentane-2,3-dione" ["autoinducer 2", "(4S)-4,5-dihydroxy-2,3-pentanedione"] "C5H8O4" 132.116 0 "CC(C([C@H](CO)O)=O)=O"
"Dihydroxypteridines" "a dihydroxypteridine" ["a 2,4-dihydroxypteridine"] null null 0 "c1([R1])(nc2(c(nc([R2])1)nc(O)nc(O)2))"
"DIISOPROPYL-FLUOROPHOSPHATE" "diisopropyl fluorophosphate" [] "C6H14O3FP" 184.147 0 "CC(C)OP(=O)(F)OC(C)C"
"DIISOPROPYL-PHOSPHATE" "diisopropyl phosphate" ["2-(hydroxy-isopropoxy-phosphinoyl)oxypropane"] "C6H14O4P" 181.148 -1 "CC(C)OP([O-])(=O)OC(C)C"
"Dimethoxylariciresinol" "5,5'-dimethoxylariciresinol" [] "C22H28O8" 420.458 0 "COc1(cc(cc(OC)c(O)1)CC3(C(CO)C(c2(cc(OC)c(O)c(OC)c2))OC3))"
"DIMETHYL-D-RIBITYL-LUMAZINE" "6,7-dimethyl-8-(1-D-ribityl)lumazine" ["6,7-Dimethyl-8-(1'-D-ribityl)lumazine", "6,7-dimethyl-8-(1-D-ribityl)lumazine", "6,7-dimethyl-8-(D-ribityl)lumazine", "6,7-dimethyl-8-D-ribityllumazine", "6,7-Dimethyl-8-ribityllumazine", "DMDRL", "RL-6,7-diMe"] "C13H17N4O6" 325.3 -1 "Cc2(c(C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1(c(c(=O)[n-]c(=O)n1)n2))"
"DIMETHYL-GLYCINE" "N,N-dimethylglycine" ["dimethylglycine"] "C4H9NO2" 103.121 0 "C[NH+](CC([O-])=O)C"
"DIMETHYLARSINATE" "cacodylate" ["dimethylarsinate", "DMA^V", "DMA(V)", "Agent Blue"] "C2H6O2As" 136.99 -1 "C[As](C)(=O)[O-]"
"DIMETHYLBENZIMIDAZOLE" "5,6-dimethylbenzimidazole" ["DMB", "dimethylbenzimidazole"] "C9H10N2" 146.191 0 "Cc2(c(C)cc1(c(nc[nH]1)c2))"
"DIMETHYLSUBERIMIDATE" "dimethylsuberimidate" [] "C10H20N2O2" 200.28 0 "COC(CCCCCCC(OC)=N)=N"
"DIMETHYLSULFONIOACETATE" "thetin" ["carboxymethyl-dimethyl-sulfonium", "sulfobetaine", "dimethylsulfonioacetate"] "C4H8O2S" 120.166 0 "C(C(=O)[O-])[S+](C)C"
"DIMP" "dIMP" ["2'-deoxy-IMP", "2'-deoxy-5'-inosinic acid", "2'-deoxyinosine 5'-monophosphate", "2'-deoxyinosine 5'-phosphate", "9-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-9H-purin-6-ol", "deoxyinosine monophosphate"] "C10H11N4O7P" 330.193 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))C[C@H](O)3)"
"Dinitrogen-reductase-L-arginine" "a [dinitrogen reductase]-L-arginine" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C(=O)[a dinitrogen reductase])N[a dinitrogen reductase]"
"Dinucleoside-polyphosphates" "a dinucleoside polyphosphate" ["a dinucleoside oligophosphate"] null null 0 null
"Dinucleotide" "a dinucleotide" [] null null 0 null
"Dinucleotide-Electron-Carriers" "a dinucleotide electron carrier" [] null null -2 "C(OP(=O)([O-])OP(OC[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)1))(=O)[O-])[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)2)"
"Dinucleotide-Nucleic-Acid" "a dinucleotide (nucleic acid)" [] null null -1 "C(OP(O[C@H]1([C@@H]([R3])[C@H]([a nucleobase])O[C@H](CO[R1])1))(=O)[O-])[C@H]2(O[C@@H]([a nucleobase])[C@H]([R3])[C@H](O[R2])2)"
"DIOH-ISOVALERATE" "2,3-dihydroxy-3-methylbutanoate" ["2,3-dihydroxy-isovalerate", "α,β-dihydroxy-isovalerate"] "C5H9O4" 133.124 -1 "CC(C)(O)C(O)C(=O)[O-]"
"Diols" "a diol" [] null null 0 null
"Dioxindole-3-Acetyl-3-O-hexoses" "a dioxindole-3-acetyl-3-O-hexose" ["3-(-O-hexosyl)-dioxindole-3-acetate", "DiOxIAA-hexose", "2-oxindole-3-acetyl-3-O-hexose"] "C16H18NO9" 368.319 -1 "C(O)C3(O[C@@H](OC1(CC([O-])=O)(C(=O)Nc2(ccccc12)))C(O)C(O)C(O)3)"
"DIPEPTIDES" "a dipeptide" ["an aminoacyl-amino acid"] null null 0 "C([R1])(C(=O)NC([R2])C(=O)[O-])[NH3+]"
"Dipeptides-Of-D-Amino-Acids" "a dipeptide of D-amino acids" [] null null 0 "[C@@H]([R1])([NH3+])C(=O)N[C@H]([R2])C(=O)[O-]"
"Dipeptides-Of-L-Amino-Acids" "a dipeptide of L-amino acids" [] null null 0 "[C@@H]([R1])([NH3+])C(=O)N[C@H]([R2])C(=O)[O-]"
"Dipeptides-With-Asp-At-N-Terminal" "a dipetide with an N-terminal L-aspartate" ["a dipetide with L-aspartate at the N-terminal"] null null -1 "[C@@H]([R])(C(=O)[O-])NC(=O)[C@@H]([NH3+])CC([O-])=O"
"Dipeptides-With-C-Terminal-Arg" "a dipeptide with a C-terminal L-arginine" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C(=O)[O-])NC([C@@H]([NH3+])[R])=O"
"Dipeptides-With-C-Terminal-glycine" "a dipeptide with a C-terminal glycine" [] null null 0 "C([NH3+])([R])C(=O)NCC(=O)[O-]"
"Dipeptides-With-C-Terminal-Lys" "a dipeptide with a C-terminal L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[O-])NC([C@@H]([NH3+])[R])=O"
"Dipeptides-With-C-Terminal-Ornithine" "a dipeptide with a C-terminal L-ornithine" [] null null 1 "C([NH3+])CC[C@@H](C(=O)[O-])NC([C@@H]([NH3+])[R])=O"
"Dipeptides-With-Gly-At-N-Terminal" "a dipetide with an N-terminal glycine" ["a dipetide with glycine at the N-terminal"] null null 0 "C([NH3+])C(=O)N[C@@H]([R])C(=O)[O-]"
"Dipeptides-With-Hist-C-Terminal-Position" "a dipeptide with a C-terminal L-histidine" [] null null 0 "[C@H]([NH3+])([R])C(=O)N[C@@H](Cc1(c[nH]cn1))C(=O)[O-]"
"Dipeptides-With-L-Ala-At-N-Terminal" "a dipetide with an N-terminal L-alanine" ["a dipetide with L-alanine at the N-terminal"] null null 0 "C[C@H]([NH3+])C(=O)N[C@@H]([R])C(=O)[O-]"
"Dipeptides-With-Met-Amino" "a dipeptide with an N-terminal L-methionine" ["Met-Xaa dipeptide", "a dipeptide with L-methionine at the N-terminal"] null null 0 "CSCC[C@@H](C(=O)N[C@@H]([R])C(=O)[O-])[NH3+]"
"Dipeptides-With-Proline-Carboxy" "a dipeptide with a C-terminal L-proline" ["Xaa-Pro", "a dipeptide with proline at carboxy terminal"] null null 0 "C1(N(C(=O)[C@H]([R])[NH3+])[C@@H](CC1)C(=O)[O-])"
"DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH" "a diphospho-1D-myo-inositol tetrakisphosphate" [] "C6H7O24P6" 648.949 -11 "[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP([O-])(=O)[O-])OP([O-])(=O)[O-])OP([O-])(=O)[O-])OP(=O)([O-])OP([O-])(=O)[O-])OP(=O)([O-])[O-])O"
"DIPHTHAMIDE" "a diphthamide-[translation elongation factor 2]" ["a {3-[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-YL]-1-carbomyl-propyl}-trimethyl-ammonium", "a 2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl", "a 2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine", "a peptide diphthamide", "a diphthamide in eEF-2", "a [translation elongation factor 2] diphthamide"] null null 1 "C[N+](C)(C)[C@H](C(N)=O)CCc1(nc(c[nH]1)C[C@H](N[elongation factor 2])C(=O)[elongation factor 2])"
"Diphthine-methyl-ester-EF2" "a diphthine methyl ester-[translation elongation factor 2]" ["a diphthine methyl ester in eEF-2", "a [translation elongation factor 2]-diphthine methyl ester"] null null 1 "C[N+](C)(C)[C@H](C(OC)=O)CCc1(nc(c[nH]1)C[C@H](N[elongation factor 2])C(=O)[elongation factor 2])"
"DIPHTINE" "a diphthine-[translation elongation factor 2]" ["a diphthine in eEF-2", "a [translation elongation factor 2]-diphthine"] null null 0 "C[N+](C)(C)[C@H](C([O-])=O)CCc1(nc(c[nH]1)C[C@H](N[elongation factor 2])C(=O)[elongation factor 2])"
"DIPYRROMETHANE" "dipyrromethane cofactor" ["3,8-bis(carboxylatomethyl)-9-methyldipyrromethane-2,7-dipropionate", "3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane"] null null -4 "c2(c(CCC(=O)[O-])c(CC([O-])=O)c(Cc1(c(CCC(=O)[O-])c(CC([O-])=O)c(CSC[C@@H](C(=O)[a hydroxymethylbilane synthase])N[a hydroxymethylbilane synthase])[nH]1))[nH]2)"
"Diribonucleotide" "a diribonucleotide" [] null null -2 "C(OP(O[C@H]1([C@@H](O)[C@H]([a nucleobase])O[C@H](COP(O)([O-])=O)1))([O-])=O)[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@@H]2O)"
"Disaccharide-Derivatives" "a disaccharide derivative" [] null null 0 null
"Disaccharide-phosphates" "a disaccharide phosphate" [] null null 0 null
"Disaccharides" "a disaccharide" [] null null 0 null
"Disulfides" "a disulfide" [] null null 0 "S(S[R1])[R1]"
"Diterpene-Derivatives" "a diterpenoid derivative" [] null null 0 null
"Diterpenes" "a diterpenoid" ["a diterpene"] null null 0 null
"Diterpenols" "a diterpenol" [] null null 0 null
"DITHIO-NITROBENZOATE" "5,5'-dithio-bis-2-nitrobenzoate" ["dithionitrobenzoic acid", "dithionitrobenzoate", "DTNB", "5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitro-benzoic acid", "5'-dithio-bis(2-nitrobenzoic acid)", "5,5'-dithio-bis(2-nitrobenzoic acid)"] "C14H6N2O8S2" 394.33 -2 "c1(cc(c(cc1SSc2(ccc(c(c2)C(=O)[O-])[N+]([O-])=O))C(=O)[O-])[N+]([O-])=O)"
"DITHIOTHREITOL" "L-dithiothreitol" ["L-DTT", "L-threo-1,4-dimercapto-2,3-butanediol", "L-1,4-disulfanylbutane-2,3-diol", "L-1,4-dithiothreitol"] "C4H10O2S2" 154.242 0 "C(S)[C@H](O)[C@@H](O)CS"
"DITP" "dITP" ["deoxyinosine triphosphate"] "C10H11N4O13P3" 488.137 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))C[C@H](O)3)"
"Ditrans-polycis-polyprenols" "a di-trans, poly-cis-polyprenol" [] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(/C)=C/CO"
"Divalent-Inorganic-Cations" "a divalent inorganic cation" [] null null 0 null
"DL-12-Propanediol" "propane-1,2-diol" ["1,2-PDO", "propylene glycol", "1,2-propanediol"] "C3H8O2" 76.095 0 "CC(O)CO"
"DL-3-HYDROXYASPARTATE" "3-hydroxyaspartate" [] "C4H6NO5" 148.095 -1 "C([NH3+])(C(=O)[O-])C(O)C(=O)[O-]"
"DL-5-FLUOROTRYPTOPHAN" "D,L-5-fluorotryptophan" [] "C11H11N2O2F" 222.218 0 "c1(c(cc2(c(c1)[nH]cc2CC(C(=O)[O-])[NH3+]))F)"
"DL-CARNITINE" "carnitine" ["D,L-carnitine"] "C7H15NO3" 161.2 0 "C(C(O)CC(=O)[O-])[N+](C)(C)C"
"DL-ethionine" "DL-ethionine" ["DL-2-amino-4-(ethylthio)butyric acid", "DL-2-amino-4-(ethylthio)butanoate", "S-ethyl-rac-homocysteine"] "C6H13NO2S" 163.234 0 "CCSCCC([NH3+])C(=O)[O-]"
"DL-Phospholactate" "phospholactate" ["DL-phospholactate"] "C3H4O6P" 167.035 -3 "CC(C(=O)[O-])OP(=O)([O-])[O-]"
"DL-Phosphomalate" "(RS)-phosphomalate" ["DL-P-malate", "DL-phosphomalate"] "C4H3O8P" 210.037 -4 "C(=O)(C(OP(=O)([O-])[O-])CC([O-])=O)[O-]"
"DMSO" "dimethyl sulfoxide" ["DMSO", "sulfinylbismethane"] "C2H6OS" 78.129 0 "CS(=O)C"
"DNA-3-methyladenines" "an N³-methyladenine in DNA" ["a DNA with N³-methyladenine"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)C(\N=C/N(C)2)=N)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])3)"
"DNA-46-Diamino-5-Formamidopyrimidine" "a 4,6-diamino-5-formamidopyrimidine in DNA" ["a DNA-4,6-diamino-5-formamidopyrimidine", "FapyA in DNA"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]2(O[C@@H](Nc1(c(NC=O)c(ncn1)N))C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])2)"
"DNA-6-O-Methyl-Guanines" "an O⁶-methylguanine in DNA" ["a DNA 6-O-methylguanine", "DNA 6-O-methylguanine", "DNA (CONTAINING 6-O-METHYLGUANINE)", "a DNA containing 6-O-methylguanine"] null null -2 "COc1(nc(N)nc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))"
"DNA-Adenines" "an adenine in DNA" ["a DNA adenine"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])3)"
"DNA-Cleaved-Recognition-Site" "DNA cleaved at recognition site" [] null null 0 null
"DNA-Combined-With-Exogenous-DNA" "DNA combined with exogenous DNA to form a recombinational junction" [] null null 0 null
"DNA-containing-diamino-hydro-formamidops" "a ring-opened 7-methylguanine in DNA" ["Fapy-7MeG", "a 2,6-diamino-4-hydroxy-5N-methyl-formamidopyrimidine in DNA"] null null -4 "CN(C=O)c4(c(=O)[nH]c(N)nc(N[C@@H]3(O[C@H](COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])1))(=O)[O-])[C@@H](OP(OC[C@H]2(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])2))(=O)[O-])C3))4)"
"DNA-Containing-N6-Methyladenine" "an N⁶-methyladenine in DNA" ["a DNA 6-methylaminopurine", "DNA containing N⁶-methyladenine", "a 6-methylaminopurine in DNA"] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))"
"DNA-Cytidines" "a 2'-deoxycytidine in DNA" ["a DNA cytidine"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])2)"
"DNA-Cytosines" "a cytosine in DNA" [] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]2(O[C@@H](n1(ccc(N)nc1=O))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])2)"
"DNA-Guanines" "a guanine in DNA" ["a DNA guanine"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])3)"
"DNA-Holder" "DNA" [] null null 0 null
"DNA-Hydroxymethyl-cytosines" "a 5-hydroxymethylcytosine in DNA" ["a DNA 5-hydroxymethylcytosine", "DNA containing 5-hydroxymethylcytosine", "a 5-hydroxymethylcytosine in DNA"] null null -2 "C(O)c1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))=O)N)"
"DNA-Ligase-L-lysine" "a [DNA ligase]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a DNA ligase])N[a DNA ligase]"
"DNA-Ligase-L-lysine-adenylate" "a [DNA ligase]-N⁶-(5'-adenylyl)-L-lysine" ["a 5'-adenosyl [DNA ligase]-N^ε-phosphono-L-lysine"] null null -1 "C(NP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])CCC[C@@H](C(=O)[a DNA ligase])N[a DNA ligase]"
"DNA-Ligase-L-lysine-guanylate" "a [DNA ligase]-L-lysine-guanylate" [] null null -1 "C(NP(OC[C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c([nH]c(N)n1)=O)nc2)))O3)O)O))([O-])=O)CCC[C@@H](C(=O)[a DNA ligase])N[a DNA ligase]"
"DNA-N4-Methylcytosine" "an N⁴-methylcytosine in DNA" ["a DNA-N⁴-methylcyosine"] null null -2 "CNc1(ccn(c(=O)n1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP([O-])(=O)O[a deoxyribonucleic acid])C2))"
"DNA-purines" "a purine in DNA" ["a DNA purine"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c([R2])nc([R1])n2)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])3)"
"DNA-pyrimidines" "a pyrimidine nucleoside in DNA" ["a DNA pyrimidine"] null null 0 null
"DNA-Segment-Placeholder" "a DNA segment" [] null null 0 null
"DNA-thymidines" "a thymidine in DNA" ["a DNA thymidine"] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))"
"DNA-with-Alkylated-Adenines" "an alkylated adenine in DNA" ["a DNA with alkylated adenine"] null null 0 null
"DNA-With-GO" "a 7,8-dihydro-8-oxoguanine in DNA" [] null null -4 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]5(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]4(O[C@@H](n1(c(=O)[nH]c2(c1nc(N)[nH]c(=O)2)))C[C@H](OP(OC[C@H]3(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])3))(=O)[O-])4))(=O)[O-])5)"
"DNA-With-GO-A-Mismatch" "DNA with adenine:7,8-dihydro-8-oxoguanine mismatch" ["DNA with A-GO mismatch"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])3)"
"DNA-With-Hypoxanthines" "a hypoxanthine in DNA" ["a 2'-deoxyinosine in DNA"] null null -2 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))C[C@H](OP(=O)(O[a deoxyribonucleic acid])[O-])3)"
"DNA-With-Recognition-Site" "DNA containing a recognition site" [] null null 0 null
"DODECANOATE" "dodecanoate" ["n-dodecanoic acid", "dodecanoic acid", "n-dodecanoic acid", "lauric acid", "tin II 2-ethylhexanoate", "laurate"] "C12H23O2" 199.312 -1 "CCCCCCCCCCCC([O-])=O"
"DOLICHOL" "a dolichol" ["a ditrans,polycis-dolichol", "4-{alpha-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]}-3-methylbutan-1-ol"] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(C)CCO"
"DOLICHOL-GROUP" "dolichol-group" ["dolichol"] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(C)CC"
"DOLICHOLP" "a dolichyl phosphate" ["a a dolichol-phosphate", "a dolychol phosphate", "a dolichol phosphate", "a dolichyl monophosphate", "a dolichol monophosphate"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(C)CCOP(=O)([O-])[O-]"
"Dolichyl-phosphooligosaccharides" "a dolichyl phosphooligosaccharide" [] null null -1 "CC(C)CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(CCOP(=O)(O[R])[O-])C"
"Donor-Xyloglucan-Cleaved-Xyloglucanyls" "a donor Xyloglucan with cleaved xyloglucanyl segment" [] null null 0 null
"Donor-Xyloglucans" "a donor xyloglucan" [] null null 0 null
"DOPAMINE" "dopamine" ["deoxyepinephrine", "hydroxytyramine", "3,4-dihydroxyphenethylamine", "intropin", "2-(3,4-dihydroxyphenyl)ethylamine", "4-(2-aminoethyl)benzene-1,2-diol", "3-hydroxytyramine"] "C8H12NO2" 154.188 1 "C(Cc1(cc(c(cc1)O)O))[NH3+]"
"DPG" "3-phospho-D-glyceroyl phosphate" ["1,3-bisphospho-D-glycerate", "3-phosphoglyceroyl-P", "P-glyceroyl-P", "phosphoglyceroyl-P", "3-phosphoglyceroyl phosphate", "3-P-glyceroyl-P", "DPG", "glycerate 1,3-bisphosphate", "3-phosphonato-D-glyceroyl phosphate", "1,3-bisphosphoglycerate"] "C3H4O10P2" 262.006 -4 "C([C@@H](O)C(OP(=O)([O-])[O-])=O)OP(=O)([O-])[O-]"
"DS-Oligodeoxyribonucleotides" "a double-stranded oligodeoxyribonucleotide" [] null null -6 "C(OP(O[C@H]2(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)1))([O-])=O)2))([O-])=O)[C@H]3(O[C@@H]([a nucleobase])C[C@H](O[R2])3).C(OP(O[C@H]5(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]4(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)4))([O-])=O)5))([O-])=O)[C@H]6(O[C@@H]([a nucleobase])C[C@H](O[R2])6)"
"DS-Oligoribonucleotides" "a double-stranded oligoribonucleotide" [] null null -6 "C(OP(O[C@H]2([C@@H](O)[C@H]([a nucleobase])O[C@H](COP(O[C@H]1([C@@H](O)[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)1))([O-])=O)2))([O-])=O)[C@H]3(O[C@@H]([a nucleobase])[C@H](O)[C@H](O[R2])3).C(OP(O[C@H]5([C@@H](O)[C@H]([a nucleobase])O[C@H](COP(O[C@H]4([C@@H](O)[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)4))([O-])=O)5))([O-])=O)[C@H]6(O[C@@H]([a nucleobase])[C@H](O)[C@H](O[R2])6)"
"DsrC-disulfide-form" "a [DsrC protein] with an intramolecular disulfide bond" [] null null 0 "C(=O)([a DsrC sulfur carrier protein])[C@@H]1(CSSC[C@@H](C(=O)[R]N1)N[a DsrC sulfur carrier protein])"
"DsrC-L-Cysteine" "a [DsrC protein]-dithiol" ["a [DsrC protein]-L-cysteine"] null null 0 "C(=O)([a DsrC sulfur carrier protein])[C@H](CS)N[R]C(=O)[C@H](CS)N[a DsrC sulfur carrier protein]"
"DsrC-L-cysteine-S-sulfate" "a [DsrC]-S-sulfo-L-cysteine" ["a [DsrC]-L-cysteine-S-sulfate"] null null -1 "C(=O)([a DsrC sulfur carrier protein])[C@H](CSS(=O)(=O)[O-])N[R]C(=O)[C@@H](N[a DsrC sulfur carrier protein])CS"
"DsrC-persulfides" "a [DsrC]-S-sulfanyl-L-cysteine" ["a DsrC persulfide", "a [DsrC protein] persulfide"] null null 0 "C(=O)([a DsrC sulfur carrier protein])[C@H](CSS)N[R]C(=O)[C@@H](N[a DsrC sulfur carrier protein])CS"
"DsrC-trisulfides" "a [DsrC protein]-trisulfide" [] null null 0 "C(=O)([a DsrC sulfur carrier protein])[C@@H]1(CSSSC[C@@H](C(=O)[R]N1)N[a DsrC sulfur carrier protein])"
"DsrE-L-Cysteine" "a [DsrE protein]-L-cysteine" [] null null 0 "C(=O)([a [DsrE protein]])[C@@H](N[a [DsrE protein]])CS"
"DsrE-Persulfides" "a [DsrE protein] persulfide" [] null null 0 "C(=O)([a [DsrE protein]])[C@@H](N[a [DsrE protein]])CSS"
"DsrE3A-L-cysteine" "a [DsrE3A thiosulfate-carrier protein]-L-cysteine" [] null null 0 "C(=O)([a DsrE3A thiosulfate-carrier protein])[C@@H](N[a DsrE3A thiosulfate-carrier protein])CS"
"DsrE3A-L-cysteine-S-thiosulfonates" "a [DsrE3A thiosulfate-carrier protein]-L-cysteine-S-thiosulfonate" [] null null -1 "C(=O)([a DsrE3A thiosulfate-carrier protein])[C@H](CSSS([O-])(=O)=O)N[a DsrE3A thiosulfate-carrier protein]"
"DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE" "dTDP-4-dehydro-6-deoxy-D-galactose" ["dTDP-4-dehydro-6-deoxy-D-glucose"] "C16H22N2O15P2" 544.302 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(OC2([C@@H]([C@H](C(=O)[C@H](O2)C)O)O))(=O)[O-])O3))"
"DTDP-D-GLUCOSE" "dTDP-α-D-glucose" ["TDP-glucose", "dTDP-glucose", "dTDP-D-glucose", "thymidine-5'-diphospho-α-D-glucose"] "C16H24N2O16P2" 562.317 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))O3))"
"DTDP-DEOH-DEOXY-GLUCOSE" "dTDP-4-dehydro-6-deoxy-α-D-glucopyranose" ["TDP-4-keto-6-deoxy--α-D-glucose", "TDP-4-oxo-6-deoxy--α-D-glucose", "dTDP-4-oxo-6-deoxy--α-D-glucose", "dTDP-6-deoxy-α-D-xylo-4-hexosulose", "dTDP-6-deoxy-α-D-xylohex-4-ulose", "dTDP-4-dehydro-6-deoxy-α-D-glucose"] "C16H22N2O15P2" 544.302 -2 "Cc1(c(=O)[nH]c(n(c1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(O[C@H]2(O[C@H](C)C(=O)[C@H](O)[C@@H](O)2))(=O)[O-])O3))=O)"
"DTDP-DEOH-DEOXY-MANNOSE" "dTDP-4-dehydro-β-L-rhamnose" ["dTDP-4-oxo-6-deoxy-β-L-mannose", "dTDP-4-oxo-β-L-rhamnose", "dTDP-4-dehydro-6-deoxy-β-L-mannose", "dTDP-4-keto-L-rhamnose"] "C16H22N2O15P2" 544.302 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@@H](C)C(=O)[C@@H](O)[C@@H](O)2))O3))"
"DTDP-GROUP" "dTDP group" [] "C10H14N2O11P2" 400.175 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]2(C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O)O2))"
"DTDP-RHAMNOSE" "dTDP-β-L-rhamnose" ["dTDP-6-deoxy-β-L-mannose", "dTDP-L-rhamnose", "dTDP-L-Rha"] "C16H24N2O15P2" 546.317 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)2))O3))"
"DTDP-SUGARS" "a dTDP-sugar" [] null null -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]2(C[C@H](O)[C@@H](COP(=O)([O-])OP(O[R])(=O)[O-])O2))"
"DUDP" "dUDP" ["2'-deoxyuridine-5'-diphosphate", "deoxyuridine-diphosphate"] "C9H11N2O11P2" 385.14 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c1=O))C[C@H](O)2)"
"DUMP" "dUMP" ["deoxyurdine-phosphate", "2'-deoxyuridine 5-monophosphate", "deoxyuridine-phosphate", "2'-deoxyuridine 5'-phosphate", "2'-deoxyuridylic acid", "2'-deoxy-5'-uridylic acid"] "C9H11N2O8P" 306.168 -2 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c1=O))C[C@H](O)2)"
"DUTP" "dUTP" ["deoxy-UTP", "2'-deoxyuridine-5'-triphosphate", "deoxyuridine-triphosphate"] "C9H11N2O14P3" 464.112 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c1=O))C[C@H](O)2)"
"E-11-methyl-12-octadec-12-enoate-lipid" "a [glycerolipid]-(E)-11-methyl-12-octadec-12-enoate" [] null null 0 "CCCCC/C=C/C(C)CCCCCCCCCC([a glycerolipid])=O"
"E-2-keto-alk-3-ene" "an (E)-2-oxo-alk-3-ene" [] null null 0 "C(/[R])=C\C(=O)C"
"E-nerolidol" "(6E)-nerolidol" [] "C15H26O" 222.37 0 "C=CC(C)(O)CC/C=C(C)/CCC=C(C)C"
"E3-independent-Ubiquitin-E2-L-cysteine" "an [(E3-independent) E2 ubiquitin-conjugating enzyme]-L-cysteine" ["an [(E3-independent) ubiquitin-conjugating enzyme E2]-L-cysteine"] null null 0 "C(=O)([an (E3-independent) E2 ubiquitin-conjugating enzyme])[C@@H](N[an (E3-independent) E2 ubiquitin-conjugating enzyme])CS"
"E3-independent-UCP-E2-L-cysteine" "an [E3-independent ubiquitin-carrier-protein E2]-L-cysteine" [] null null 0 "C(=O)([an E3-independent ubiquitin-carrier-protein E2])[C@@H](N[an E3-independent ubiquitin-carrier-protein E2])CS"
"Ecdysteroids" "an ecdysteroid" [] null null 0 "C([R3])C[C@@H](O)[C@@H]([R2])[C@H]1(CC[C@]3(O)([C@@](C)1CC[C@@H]2([C@@]4(C)(C[C@@H]([C@H](O)C[C@@H](C(=O)/C=C2/3)4)[R1]))))"
"Ecdysteroids-22P" "an ecdysteroid 22-phosphate" [] null null -2 "C([R3])C[C@@H](OP([O-])([O-])=O)[C@@H]([R2])[C@H]1(CC[C@]3(O)([C@@](C)1CC[C@@H]2([C@@]4(C)(C[C@@H]([C@H](O)C[C@@H](C(=O)/C=C2/3)4)[R1]))))"
"ECTOINE" "ectoine" ["1,4,5,6-tetrahydro-2-methyl-4-pyrimidine carboxylic acid"] "C6H10N2O2" 142.157 0 "CC1(\NCC[C@@H](C([O-])=O)\[NH+]=1)"
"EDTA" "EDTA" ["ethylenediaminetetraacetic acid", "ethylenediaminetetraacetate"] "C10H14N2O8" 290.229 -2 "C(C[NH+](CC([O-])=O)CC([O-])=O)[NH+](CC([O-])=O)CC([O-])=O"
"eEF-2-Histidines" "an L-histidine-[translation elongation factor 2]" ["an L-histidine in translation elongation factor 2", "an L-histidine in eEF-2", "an [eEF-2]-L-histidine", "a-[translation elongation factor 2] L-histidine"] null null 0 "C([C@H](Cc1(nc[nH]c1))N[elongation factor 2])([elongation factor 2])=O"
"EF-P-beta-lysyl-L-lysine" "a [elongation-Factor-P]-N⁶-(β-lysyl)-L-lysine" [] null null 2 "C([NH3+])CC[C@@H]([NH3+])CC(NCCCC[C@@H](C([an elongation factor P])=O)N[an elongation factor P])=O"
"EF-P-L-lysine" "a [protein chain elongation factor P]-L-lysine³⁴" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[an elongation factor P])N[an elongation factor P]"
"EF-P-lysyl-hydroxylysine" "a [protein chain elongation factor EF-P]-N-(β-lysyl)-5-hydroxy-L-lysine³⁴" ["a [protein chain elongation factor EF-P]-N-(β-lysyl)-δ-hydroxy-L-lysine³⁴"] null null 2 "C([NH3+])CC[C@@H]([NH3+])CC(=O)NC(O)CC[C@@H](CC([an elongation factor P])=O)N[an elongation factor P]"
"EF-P-lysyl-lysine" "[a protein chain elongation factor EF-P]-N-(β-L-lysyl)-L-lysine³⁴" [] null null 2 "C([NH3+])CC[C@@H]([NH3+])CC(=O)NCCC[C@@H](CC([an elongation factor P])=O)N[an elongation factor P]"
"Efrapeptins" "an efrapeptin" [] null null 0 null
"EGF-Domain-Protein-L-Ser-Thr" "a [protein with EGF-like domain]-(L-serine/L-threonine)" ["a [protein with EGF-like domain]-Ser/Thr"] null null 0 "C(=O)([a protein with EGF-like domain])[C@@H](N[a protein with EGF-like domain])C([R])O"
"EGF-Domain-Protein-L-Serine" "a [protein with EGF-like domain]-L-serine" [] null null 0 "C([C@@H](N[a protein with EGF-like domain])CO)([a protein with EGF-like domain])=O"
"EGTA" "EGTA" ["ethyleneglycol-bis-N,N'-tetraacetic acid", "egtazic acid"] "C14H20N2O10" 376.319 -4 "C(N(CC(=O)[O-])CC(=O)[O-])COCCOCCN(CC(=O)[O-])CC(=O)[O-]"
"Eicosadienoates" "an icosadienoate" ["an eicosadienoic acid", "an eicosadienoate", "an icosadienoic acid"] "C20H35O2" 307.495 -1 "CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)[O-]"
"Eicosatrienoates" "an icosatrienoate" ["an eicosatrienoic acid", "an eicosatrienoate", "an icosatrienoic acid"] null null 0 null
"EIF5A-HYPUSINE" "an [eIF5A]-hypusine" ["an [eIF5A]-N6-[(R)-4-amino-2-hydroxybutyl]-L-lysine"] null null 1 "C([NH3+])C[C@@H](O)CNCCCC[C@H](N[an eIF5A protein])C([an eIF5A protein])=O"
"EIF5A-LYSINE" "an [eIF5A-precursor]-lysine" ["an eIF5A-L-lysine", "an eIF5A lysine"] null null 1 "C([NH3+])CCC[C@@H](C(=O)[an eIF5A protein])N[an eIF5A protein]"
"Elemental-selenium" "elemental selenium" ["Se⁰"] "Se" 78.96 0 "[Se]"
"Elemental-Sulfur" "sulfur(0)" ["elemental sulfur", "orthorhombic sulfur", "rhombic sulfur", "S⁰"] "S" 32.06 0 "[S]"
"Elongation-Factor-EF-P-L-lysine" "a [elongation-Factor-P]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C([an elongation factor P])=O)N[an elongation factor P]"
"Elongator-tRNAMet-acetylcytidine" "an N⁴-acetylcytidine³⁴ in [elongator tRNA^met]" ["[elongator tRNA^met]-N⁴-acetylcytidine³⁴"] null null -2 "CC(=O)Nc1(nc(=O)n(cc1)[C@@H]2(O[C@H](COP(=O)([O-])O[elongator tRNA^Met])[C@@H](OP(=O)(O[elongator tRNA^Met])[O-])[C@@H](O)2))"
"Enamines" "an enamine" [] null null 0 "C([R2])([R1])=C([R3])N([R5])[R4]"
"Enoate-Esters" "an enoate ester" [] null null 0 null
"ENOL-OXALOACETATE" "enol-oxaloacetate" ["enol-oxaloacetic acid", "2-hydroxyethylenedicarboxylate", "hydroxyfumarate"] "C4H2O5" 130.057 -2 "C([O-])(=O)C(\O)=C\C(=O)[O-]"
"ENOL-PHENYLPYRUVATE" "enol-phenylpyruvate" [] "C9H7O3" 163.152 -1 "C([O-])(=O)C(\O)=C\c1(ccccc1)"
"Enones" "an enone" [] null null 0 "C([R4])C(=O)C([R3])=C([R2])[R1]"
"ENTEROBACTIN" "enterobactin" ["(2,3-dihydroxybenzoylserine)₃", "enterochelin", "N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-L-seryl]-L-seryl]-L-serine-(3->1(3))-lactone"] "C30H27N3O15" 669.554 0 "C2([C@H](NC(=O)c1(c(O)c(O)ccc1))C(OC[C@@H](C(OC[C@@H](C(=O)O2)NC(=O)c3(c(O)c(O)ccc3))=O)NC(=O)c4(cccc(O)c(O)4))=O)"
"ENZYME-S-SULFANYLCYSTEINE" "a [protein]-S-sulfanyl-L-cysteine" [] null null 0 "C([a protein])([C@@H](N[a protein])CSS)=O"
"EPITHIONITRILES" "an epithionitrile" [] null null 0 "C(#N)[R]C1(SC1)"
"EpOME" "an EpOME" ["an epoxyoctenoate"] null null 0 null
"epoxides" "an epoxide" [] null null 0 "C1([R4])([R3])(C([R2])([R1])O1)"
"epoxy-11-methyl-octadecadienoate-lipid" "a [glycerolipid]-10,13-epoxy-11-methyl-octadecadienoate" [] null null 0 "CCCCCc1(oc(c(C)c1)CCCCCCCCC([a glycerolipid])=O)"
"Epoxy-fatty-acids" "an epoxy fatty acid" ["LCFA"] null null 0 null
"Epoxyqueuosine-Nucleotides" "an epoxyqueuosine nucleotide" [] null null 0 null
"Epsilon-amino-acids" "an ε amino acid" [] null null 0 "C(=O)([O-])C([R1])C(C([R3])C([R4])[NH3+])[R2]"
"Epsilon-lactones" "an ε-lactone" [] null null 0 "C1([R5])(C([R4])C([R3])C([R2])C([R1])C(=O)O1)"
"ERYTHRITOL" "erythritol" ["phycitol", "erythrit", "butanetetrol", "(2R,3S)-butane-1,2,3,4-tetrol", "erythrite", "erythro-tetritol", "erythrol", "meso-erythritol"] "C4H10O4" 122.121 0 "C([C@@H]([C@@H](CO)O)O)O"
"Erythro-GGE" "erythro-guaiacylglycerol-β-guaiacyl ether" ["erythro-GGE"] "C17H20O6" 320.341 0 "COc1(ccccc1OC(CO)C(O)c2(cc(OC)c(O)cc2))"
"Erythromycins" "an erythromycin" [] null null 0 null
"ERYTHRONATE-4P" "4-phospho-D-erythronate" ["erythronate 4-phosphate", "4-phosphoerythronate", "erythronate-4P", "D-erythronate-4-phosphate", "D-erythronate-4P"] "C4H6O8P" 213.06 -3 "C(OP(=O)([O-])[O-])[C@H]([C@H](C([O-])=O)O)O"
"ERYTHROSE" "D-erythrose" ["D-erythro-tetrose"] "C4H8O4" 120.105 0 "C(=O)[C@H](O)[C@H](O)CO"
"ERYTHROSE-4P" "D-erythrose 4-phosphate" ["erythrose-4P", "threose 4-phosphate", "erythrose-4-phosphate", "erythrose-4-P", "D-erythrose-4-P"] "C4H7O7P" 198.069 -2 "C([C@@H]([C@@H](COP([O-])([O-])=O)O)O)=O"
"ERYTHRULOSE-1P" "erythrulose 1-phosphate" ["erythrulose-1-P", "glycerotetrulose-1-P", "glycerotetrulose 1-phosphate"] "C4H7O7P" 198.069 -2 "C(C(C(O)CO)=O)OP([O-])([O-])=O"
"Esters" "an ester" [] null null 0 "C([R1])(O[R2])=O"
"Estrogens" "an estrogen" [] null null 0 null
"ETHANAMINE" "ethylamine" ["ethanamine", "aminoethane"] "C2H8N" 46.092 1 "CC[NH3+]"
"ETHANOL-AMINE" "ethanolamine" ["2-aminoethanol", "monoethanolamine", "colamine", "ethanol-amine"] "C2H8NO" 62.091 1 "C(CO)[NH3+]"
"ETHENOCYTOSINE-IN-DNA" "a 3,N⁴-ethenocytosine in DNA" ["εC", "epsilonC"] null null -2 "c1(cn2(c(n1)ccn(c(=O)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))"
"Ether-linked-phospholipids" "a phospholipid containing an ether-linked hydrocarbon" [] null null 0 null
"Ether-Lipids" "an ether lipid" [] null null 0 null
"Ethers" "an ether" [] null null 0 "O([R2])[R1]"
"ETHIONINE" "L-ethionine" [] "C6H13NO2S" 163.234 0 "CCSCC[C@H]([NH3+])C(=O)[O-]"
"ETHYL-2-METHYLACETOACETATE" "ethyl-2-methylacetoacetate" [] "C7H12O3" 144.17 0 "CCOC(=O)[C@H](C)C(C)=O"
"ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE" "ethyl-(2R)-methyl-(3S)-hydroxybutanoate" [] "C7H14O3" 146.186 0 "CCOC(=O)[C@H](C)[C@H](C)O"
"ETHYL-ACETOACETATE" "ethyl-acetoacetate" ["3-oxobutanoic acid ethyl ester", "acetoacetic acid, ethyl ester", "active acetyl acetate", "diacetic ether", "butanoic acid, 3-oxo-ethyl ester", "ethyl 3-oxobutanoate", "ethyl 3-oxobutyrate", "ethyl acetoacetate", "ethyl acetylacetate", "ethyl acetylacetonate", "ethyl β-ketobutyrate"] "C6H10O3" 130.143 0 "CCOC(=O)CC(C)=O"
"Ethyl-esters" "an ethyl ester" [] null null 0 "CCOC(=O)[R]"
"ETHYLACETATE" "ethyl acetate" ["ethylether", "ether", "ethyl", "acetic-acid-ethylester", "acet-eth-ester", "acet-ethylester", "acetic ester"] "C4H8O2" 88.106 0 "CCOC(=O)C"
"ETHYLACETIMIDATE" "ethylacetimidate" [] "C4H10NO" 88.129 1 "CCOC(C)=[NH2+]"
"ETHYLENE-CMPD" "ethene" ["olefiant gas", "elayl", "ethylene"] "C2H4" 28.054 0 "C=C"
"ETOH" "ethanol" ["absolute alcohol", "alcohol", "EtOH", "eth", "ethyl alcohol", "grain alcohol"] "C2H6O" 46.069 0 "CCO"
"Even-Saturated-Fatty-Acyl-CoA" "an even numbered straight chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Even-Straight-Chain-234-Sat-FA" "an even numbered straight chain 2,3,4-saturated fatty acid" [] null null -1 "C([R])CCC([O-])=O"
"Exopolysaccharides" "an exopolysaccharide" ["an extracellular polysaccharide", "EPS"] null null 0 null
"F-" "fluoride" ["fluoride ion", "F^-"] "F" 18.998 -1 "[F-]"
"F-actin-L-methionine-44" "an [F-actin]-L-methionine⁴⁴" [] null null 0 "CSCC[C@@H](C(=O)[a protein])N[a protein]"
"F-actin-L-methionine-47" "an [F-actin]-L-methionine⁴⁷" [] null null 0 "CSCC[C@@H](C(=O)[a protein])N[a protein]"
"F-actin-L-methionine-S-Oxide-44" "an [F-actin]-L-methionine⁴⁴-(R)-S-oxide" [] null null 0 "CS(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"F-actin-L-methionine-S-Oxide-47" "an [F-actin]-L-methionine⁴⁷-(R)-S-oxide" [] null null 0 "CS(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Factor-420" "a factor 420" ["a coenzyme F₄₂₀", "a cofactor F₄₂₀"] null null -1 "C[C@@H](C(=O)[R])OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn3(c1(c(c(=O)[nH]c(=O)n1)cc2(ccc(O)cc23)))"
"FAD" "FAD" ["flavin adenine dinucleotide oxidized", "flavin adenine dinucleotide", "flavitan"] "C27H30N9O15P2" 782.533 -3 "Cc6(c(C)cc5(c(nc1(c(=O)[n-]c(=O)nc1n(C[C@@H]([C@H](O)[C@H](O)COP(OP([O-])(OC[C@@H]4([C@@H](O)[C@@H](O)[C@H](n3(cnc2(c(N)ncnc23)))O4))=O)([O-])=O)O)5))c6))"
"FADH" "FADH" ["flavin adenine dinucleotide semiquinone"] "C27H32N9O15P2" 784.549 -2 "Cc6(c(C)cc5(c(Nc1(c(=O)[nH]c(=O)[nH]c1N(C[C@@H]([C@H](O)[C@H](O)COP(OP([O-])(OC[C@@H]4([C@@H](O)[C@@H](O)[C@H](n3(cnc2(c(N)ncnc23)))O4))=O)([O-])=O)O)5))c6))"
"FADH2" "FADH₂" ["flavin adenine dinucleotide reduced", "1,5-dihydro-FAD"] "C27H33N9O15P2" 785.556 -2 "Cc1(c(C)cc2(N(c3([nH]c([nH]c(=O)c(Nc(c1)2)3)=O))C[C@H](O)[C@H](O)[C@H](O)COP(OP([O-])(OC[C@@H]6([C@@H](O)[C@@H](O)[C@H](n5(cnc4(c(N)ncnc45)))O6))=O)([O-])=O))"
"Farnesoates" "a farnesoate" ["a farnesoic acid", "a 3,7,11-trimethyl-2,6,10-dodecatrienoic acid", "a farnesenic acid", "a farnesic acid", "a farnesylic acid"] "C15H20O2" 232.322 -1 "CC(C)=CCCC(C)=C=CCC(C)=C=C(=O)[O-]"
"Farnesols" "a farnesol" [] "C15H26O" 222.37 0 "CC(C)=CCCC(\C)=C/CCC(/C)=C/CO"
"FARNESYL-PP" "(2E,6E)-farnesyl diphosphate" ["2-trans,6-trans-farnesyl diphosphate", "2-trans,6-trans-farnesyl diphosphate", "FPP", "trans, trans-farnesyl diphosphate", "farnesyl-PP", "farnesyl pyrophosphate", "ω,E,E-farnesyl diphosphate", "farnesyl diphosphate", "(E,E)-farnesyl diphosphate", "all-trans-farnesyl diphosphate", "C₁₅-PP"] "C15H25O7P2" 379.306 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/COP(OP([O-])(=O)[O-])(=O)[O-]"
"FARNESYLFARNESYLGERANIOL" "farnesylfarnesylgeraniol" [] "C40H66O" 562.961 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CO"
"Fatty-acid-derivatives" "a fatty acid derivative" [] null null 0 null
"Fatty-acid-methyl-esters" "a fatty acid-methyl ester" ["a fatty acid methyl ester", "FAME"] null null 0 "COC(=O)[R]"
"Fatty-Acids" "a fatty acid" [] null null -1 "C([R])([O-])=O"
"Fatty-Acids-Within-Glycerolipids" "a fatty acid within a glycerolipid" [] null null 0 "C(CC(=O)[a glycerolipid])[R]"
"Fatty-acyl-adenylate" "a fatty-acyl adenylate ester" ["an adenylated fatty-acid", "a fatty acyl-AMP"] null null -1 "C([C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))OP(OC(=O)[R])([O-])=O"
"Fatty-Acyl-CoAs" "a fatty acyl-CoA" [] null null 0 null
"Fatty-Alcohols" "a fatty alcohol" [] null null 0 "C([R])O"
"Fatty-Aldehydes" "a fatty aldehyde" [] null null 0 "C(=O)[R]"
"Fatty-amides" "a fatty amide" [] null null 0 "C(N[R2])(=O)[R1]"
"FE+2" "Fe²⁺" ["ferrous iron", "ferrous ion", "iron(II)", "Fe^II"] "Fe" 55.847 2 "[Fe+2]"
"FE+3" "Fe³⁺" ["ferric iron", "ferric ion", "iron(III)", "Fe^III"] "Fe" 55.847 3 "[Fe+3]"
"Fe2-siderophores" "a siderophore-bound Fe(II)" [] null null 1 "[Fe+][a siderophore]"
"Fe3-siderophores" "a siderophore-bound Fe(III)" ["an iron(III) chelate", "an Fe³⁺-siderophore", "a ferric-siderophore complex"] null null 2 "[Fe+2][a siderophore]"
"Feraxan" "feraxan" [] null null 0 "COc9(cc(/C=C/C(OC[C@@H]8(O[C@@H](O[C@@H]7([C@@H](O)[C@H](O[R2])OC[C@@H](O[C@@H]6(OC[C@@H](O[C@@H]5(OC[C@@H](O[C@@H]1(OC[C@@H](O[R1])[C@H](O)[C@@H](O)1))[C@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](COC(=O)/C=C/c2(cc(OC)c(O)cc2))O3))[C@@H](O[C@H]4([C@H](O)[C@@H](O)[C@H](CO)O4))5))[C@H](O)[C@@H](O)6))7))[C@H](O)[C@@H](O)8))=O)ccc(O)9)"
"FERRIC-CITRATE-COMPLEX" "iron(III) dicitrate" ["Fe(III)dicitrate", "ferric dicitrate complex", "iron dicitrate", "ferric dicitrate", "Fe(Cit)₂"] "C12H10O14Fe" 434.05002 -3 "C(=O)([O-])CC(C(=O)[O-])(O)CC(=O)[O-].C(=O)([O-])CC(C(=O)[O-])(O)CC(=O)[O-].[Fe+3]"
"FERRIC-ENTEROBACTIN-COMPLEX" "iron(III)-enterobactin complex" ["ferric enterobactin", "ferric enterochelin", "ferrienterochelin", "ferrienterobactin", "ferric-enterobactin complex", "Fe³⁺-enterobactin complex"] "C30H21N3O15Fe" 719.354 -3 "C5(OC([C@H]4(NC(c8(c9(O[Fe-3]237(Oc6(c(c(C(N[C@H](C(=O)OC[C@H](NC(=O)c1(c(c(ccc1)O2)O3))C(=O)OC4)5)=O)ccc6)O7))Oc(ccc8)9)))=O))=O)"
"Ferric-Hydroxamate-Complexes" "a ferric hydroxamate complex" ["an iron (III) hydroxamate complex", "an iron (III) hydroxamate"] null null 0 null
"FERULIC-ACID" "ferulate" ["ferulic acid", "4-hydroxy-3-methoxycinnamic acid", "caffeic acid 3-methyl ether", "4-hydroxy-3-methoxycinnamate"] "C10H9O4" 193.179 -1 "COc1(cc(/C=C/C([O-])=O)ccc(O)1)"
"Feruloyl-polysaccharides" "a feruloyl-polysaccharide" [] null null 0 "COc1(cc(/C=C/C(=O)[a polysaccharide])ccc(O)1)"
"FeS-Centers" "an iron-sulfur cluster" ["an FeS center", "an FeS cluster", "an [FeS] iron-sulfur center", "an [FeS] iron-sulfur cluster", "an iron-sulfur center"] null 87.907 0 null
"Flavan-3-ols" "a flavan-3-ol" [] null null 0 "c1([R3])(c([R2])c([R1])c(c([R5])c([R4])1)[C@H]2(Oc3(c(C([R6])C(O)2)c([R7])c([R8])c([R9])c([R10])3)))"
"Flavan-4-ols" "a flavan-4-ol" [] null null 0 "c1([R3])(c([R2])c([R1])c(c([R5])c([R4])1)[C@H]2(Oc3(c(C(O)C([R6])2)c([R7])c([R8])c([R9])c([R10])3)))"
"Flavanoids" "a flavan" [] null null 0 "c3([R3])(c([R2])c([R1])c(C1(Oc2(c(C([R7])C([R6])1)c([R8])c([R9])c([R10])c([R])2)))c([R5])c([R4])3)"
"Flavanol-glycosides" "a flavanol glycoside" [] null null 0 null
"Flavanols" "a flavanol" ["a hydroxyflavan"] null null 0 null
"FLAVANONE-7-O-GLUCOSIDES" "a flavanone-7-O-β-D-glucoside" [] "C21H22O8" 402.4 0 "C(O)[C@@H]4([C@@H](O)[C@@H]([C@@H](O)[C@H](Oc2(cc3(OC(c1(ccccc1))CC(=O)c(cc2)3)))O4)O)"
"Flavanone-Beta-D-Glucosides" "a flavanone-β-D-glucoside" [] null null 0 null
"Flavanone-Glycosides" "a flavanone glycoside" [] null null 0 null
"FLAVANONES" "a flavanone" ["2-phenyl-4-chromanone", "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one", "2,3-dihydroflavone", "flavanone"] null null 0 "c3([R3])(c([R2])c([R1])c(C1(Oc2(c(C(=O)C([R6])1)c([R7])c([R8])c([R9])c([R10])2)))c([R5])c([R4])3)"
"FLAVIN" "a flavin" [] null null 0 "Cc1(cc2(c(cc(C)1)n([R])c3(c(n2)c(=O)[nH]c(=O)n3)))"
"Flavin-Electorin-Carriers" "a flavin electron carrier/enzyme cofactor" [] null null 0 null
"Flavone-Beta-D-Glucosides" "a flavone-β-D-glucoside" [] null null 0 null
"Flavone-Glycosides" "a flavone glycoside" ["a glycosyloxyflavone"] null null 0 null
"Flavones" "a flavone" [] null null 0 "c3([R3])(c([R2])c([R1])c(C1(\Oc2(c(C(=O)C(/[R6])=1)c([R7])c([R8])c([R9])c([R10])2)))c([R5])c([R4])3)"
"Flavonoid-Beta-D-Glucosides" "a flavonoid-O-β-D-glucoside" [] null null 0 null
"Flavonoid-Glycosides" "a flavonoid glycoside" ["a glycosyloxyflavonid"] null null 0 null
"Flavonoids" "a flavonoid" [] null null 0 null
"Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside" "a flavonol 3-[β-D-xylosyl-(1->2)-β-D-glycoside]" [] null null 0 "C(O)C2(C(O)C(O)C(O[C@@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O2)OC4(\C(=O)c5(c(OC(\c3(cc([R3])c([R2])c([R1])c3))=4)cc([R5])cc([R4])5)))"
"Flavonol-3-O-6-O-Malonyl-B-D-Glu" "a flavonol 3-O-(6-O-malonyl-β-D-glucoside)" [] null null 0 "C(OC(=O)CC(=O)O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)OC3(\C(=O)c4(c(OC(\c2(c([R5])c([R4])c([R3])c([R2])c([R1])2))=3)c([R9])c([R8])c([R7])c([R6])4)))"
"Flavonol-3-O-B-D-Glucosides" "a flavonol-3-O-β-D-glucoside" ["a flavonol-3-O-β-D-glucoside"] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)OC3(\C(=O)c4(c(OC(\c2(c([R1])c([R2])c([R3])c([R4])c([R5])2))=3)c([R9])c([R8])c([R7])c([R6])4)))"
"Flavonol-3-O-Galactosides" "a flavonol 3-O-galactoside" [] "C21H20O8" 400.384 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)C(O1)OC3(\C(=O)c4(c(OC(\c2(ccccc2))=3)cccc4)))"
"Flavonol-3-O-Glu-16-Glu-7-O-Rhams" "a flavonol-3-O-[D-glucopyranosyl(1->6)D-glucopyranoside]-7-O-L-rhamnopyranoside" [] null null 0 null
"Flavonol-3-O-Glucoside-7-O-Rhamnosides" "a flavonol-3-O-glucoside-7-O-rhamnoside" [] null null 0 null
"Flavonol-3-O-Glycosides" "a flavonol 3-O-glycoside" [] null null 0 "C(O)C1(C(O)C(O)C(O)C(O1)OC3(\C(=O)c4(c(OC(\c2(cc([R3])c([R2])c([R1])c2))=3)cc([R5])cc([R4])4)))"
"Flavonol-3-O-L-Rham-16-D-Glus" "a flavonol 3-O-[α-L-rhamnosyl-(1->6)-β-D-glucoside]" ["a flavonol 3-O-rutinoside"] null null 0 "C[C@H]5([C@H](O)[C@@H](O)[C@@H](O)[C@H](OC[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)OC3(\C(=O)c4(c(OC(\c2(c([R1])c([R2])c([R3])c([R4])c([R5])2))=3)c([R9])c([R8])c([R7])c([R6])4))))O5)"
"Flavonol-7-O-beta-D-glucosides" "a flavonol-7-O-β-D-glucosides" [] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)Oc4(c([R7])c([R6])c3(c(OC(\c2(c([R5])c([R4])c([R3])c([R2])c([R1])2))=C(C(=O)3)/O)c([R9])4)))"
"Flavonol-cumaroyl-glucosides" "a flavonol 3-O-(6-(4-coumaroyl)-β-D glucosyl-(1->2)-β-D-glucosyl-(1->2)-β-D-glucoside)" [] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/c1(ccc(O)cc1))=O)O2))3))[C@@H](O4)OC6(\C(=O)c7(c(OC(\c5(c([R1])c([R2])c([R3])c([R4])c([R5])5))=6)c([R9])c([R8])c([R7])c([R6])7)))"
"Flavonol-Derivatives" "a flavonol derivative" [] null null 0 null
"Flavonol-glucosyl-glucosides" "a flavonol 3-O β-D-glucosyl-(1->2)-β-D-glucoside" [] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC4(\C(=O)c5(c(OC(\c3(c([R5])c([R4])c([R3])c([R2])c([R1])3))=4)c([R9])c([R8])c([R7])c([R6])5))))"
"Flavonol-glucosyl-glucosyl-glucosides" "a flavonol 3-O-(β-D-glucosyl-(1->2)-β-D-glucosyl (1->2)-β-D-glucoside)" [] null null 0 "C(O)[C@H]6(O[C@@H](O[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]2([C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC4(\C(=O)c5(c(OC(\c3(c([R1])c([R2])c([R3])c([R4])c([R5])3))=4)c([R9])c([R8])c([R7])c([R6])5)))))[C@H](O)[C@@H](O)[C@H](O)6)"
"Flavonols" "a flavonol" [] null null 0 "c1([R3])(c([R4])c([R5])c(c([R1])c([R2])1)C2(/Oc3(c([R9])c([R8])c([R7])c([R6])c(C(=O)C(/O)=2)3)))"
"Flavonone-rhamnosyl-glucosides" "a flavanone 7-O-[α-L-rhamnosyl-(1→2)]-β-D-glucoside" ["a flavanone 7-O-(α-L-rhamnosyl-(1,2)-β-D-glucoside"] "C27H32O12" 548.543 0 "C[C@H]1([C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2([C@H]([C@@H]([C@@H](CO)O[C@H]2Oc4(ccc5(C(CC(c3(ccccc3))Oc(c4)5)=O)))O)O))O)O)O)"
"Fluorides" "an organofluorine compound" [] null null 0 "F[R]"
"Fluoroaromatic-Compounds" "a fluoroaromatic compound" [] null null 0 null
"Fluoroquinolones" "a fluoroquinolone" [] null null 0 null
"FMN" "FMN" ["flavin mononucleotide", "riboflavin 5'-phosphate", "riboflavin 5'-monophosphate"] "C17H18N4O9P" 453.324 -3 "Cc2(cc1(nc3(c(=O)[n-]c(=O)nc(n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-])c1cc(C)2)3)))"
"FMNH" "FMNH" ["flavin mononucleotide semiquinone"] "C17H20N4O9P" 455.34 -2 "Cc2(cc1(Nc3(c(=O)[nH]c(=O)[nH]c(N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-])c1cc(C)2)3)))"
"FMNH2" "FMNH₂" ["reduced FMN", "reduced flavin mononucleotide"] "C17H21N4O9P" 456.348 -2 "Cc2(cc1(Nc3(c(=O)[nH]c(=O)[nH]c(N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-])c1cc(C)2)3)))"
"FMPP" "FMPP" ["2-amino-5-(fluoromethyl)pyrrolo[2,3-d]pyrimidin-4 (3H)-one"] "C7H7N4OF" 182.157 0 "C(F)c1(c[nH]c2(c1c(=O)[nH]c(N)n2))"
"Folates" "a folate" ["a folic acid"] null null -1 "C([R])(=O)CC[C@@H](C(=O)[O-])NC(=O)c1(ccc(cc1)NCc2(cnc3(nc(N)[nH]c(=O)c(n2)3)))"
"FORMALDEHYDE" "formaldehyde" ["formalin", "methanal", "formol"] "CH2O" 30.026 0 "C=O"
"FORMAMIDE" "formamide" ["carbamaldehyde", "Methanamide"] "CH3NO" 45.041 0 "C(N)=O"
"FORMATE" "formate" ["formic acid", "methanoate"] "CHO2" 45.018 -1 "C([O-])=O"
"Formate-acetyltrans-glycine-radical" "a [formate C acetyltransferase]-glycin -2-yl radical" [] null null 0 "C(C(=O)[a protein])N[a protein]"
"Formate-acetyltransferase-glycine" "a [formate C acetyltransferase]-glycine" [] null null 0 "C(N[a protein])C(=O)[a protein]"
"FORMYCIN-A" "formycin A" [] "C10H15N5O4" 269.26 0 "c1(nc(N)c2(NNC(c(n1)2)[C@H]3(O[C@@H](CO)[C@H](O)[C@H](O)3)))"
"FORMYL-COA" "formyl-CoA" [] "C22H32N7O17P3S" 791.513 -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"FORMYL-L-METHIONYL-PEPTIDE" "a [protein] N-terminal-formyl-L-methionine" ["N-terminal-formyl-L-methionyl peptide"] null null 0 "C(C[C@H](NC=O)C(=O)[a peptide])SC"
"Formyl-methanofurans" "a formylmethanofuran" ["a 5-formylmethanofuran"] null null -2 "C(NC(=O)CC[C@H](NC(=O)CC[C@H](N[R])C(=O)[O-])C(=O)[O-])Cc2(ccc(OCc1(coc(CNC=O)c1))cc2)"
"FORMYL-THF-GLU-N" "an N¹⁰-formyltetrahydrofolate" ["a 10-formyltetrahydrofolate"] null null -1 "C([R])(CC[C@@H](C(=O)[O-])NC(=O)c1(ccc(cc1)N(C=O)C[C@H]3(CNc2(c(c(=O)[nH]c(N)n2)N3))))=O"
"FORSSMAN-HAPTEN" "Forssman globoside" ["N-acetyl-D-galactosaminyl-N-acetyl-D-galactosaminyl-1,3-D- galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide", "galNAc-α1->3galNAc-β1->3gal-α1->4gal-β1->4glc- β1->1'cer", "Forssman hapten", "galNAc-α1->3galNAc-β1->3gal-α1->4lacCer", "N-acetyl-α-D-galactosaminyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→3)-α-D-galactosyl-(1→4)-β-D-galactosyl-(1→4)-β-D-glucosylceramide", "a FORS antigen"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](CO)[C@H](O[C@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)1)CO))[C@@H](NC(=O)C)2))[C@@H](O)3))[C@H](O)[C@@H](O)4))[C@H](O)[C@@H](O)5))NC(=O)[R]"
"Fortimicins" "a fortimicin" [] null null 0 null
"FRU" "D-fructose" ["fructose", "laevosan", "levugen", "laevoral", "fructosteril", "levulose", "fru", "fru-ring", "D-fructose-ring"] "C6H12O6" 180.157 0 "C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO"
"FRU1P" "β-D-fructofuranose 1-phosphate" ["β-D-fructofuranose-1-P"] "C6H11O9P" 258.121 -2 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@](COP([O-])([O-])=O)(O)O1)"
"Fructans" "a fructan" [] null null 0 null
"Fructofuranose" "D-fructofuranose" [] "C6H12O6" 180.157 0 "C(O)[C@H]1(OC(O)(CO)[C@H]([C@@H]1O)O)"
"Fructooligosaccharides" "a fructooligosaccharide" ["oligofructose", "oligofructan"] null null 0 null
"Fructose" "fructose" [] null null 0 null
"FRUCTOSE-16-DIPHOSPHATE" "β-D-fructofuranose 1,6-bisphosphate" ["β-D-fructose 1,6-bisphosphate", "FBP", "fructose 1,6-bisphosphate"] "C6H10O12P2" 336.085 -4 "C(OP(=O)([O-])[O-])[C@@H]1([C@H]([C@@H]([C@](O)(O1)COP(=O)([O-])[O-])O)O)"
"FRUCTOSE-6P" "β-D-fructofuranose 6-phosphate" ["D-fructose-6-phosphate", "fructose-6P", "fructose-6-P", "fruc6p", "fru-6-P", "fructose-6-phosphate", "A-D-fructose-6-P", "D-fructose-6-P", "D-fructose 6-phosphate", "D-fructofuranose 6-phosphate"] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@](CO)(O)[C@@H](O)[C@H](O)1)"
"Fructose-BisPO4-Aldolase-Lysine" "[fructose-bisphosphate aldolase]-lysine" [] null null 1 "C([NH3+])CCC[C@H](N[a fructose-bisphosphate aldolase])C([a fructose-bisphosphate aldolase])=O"
"Fructose-BisPO4-Aldolase-Tri-Me-Lysine" "a [fructose-bisphosphate aldolase]-N⁶,N⁶,N⁶-trimethyl-L-lysine" [] null null 1 "C[N+](C)(C)CCCC[C@H](N[a fructose-bisphosphate aldolase])C([a fructose-bisphosphate aldolase])=O"
"FRUCTOSELYSINE" "N⁶-(1-deoxy-D-fructos-1-yl)-L-lysine" ["fructoselysine (ambiguous)", "N^ε-(D-fructosyl)-L-lysine"] "C12H25N2O7" 309.339 1 "C([C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1))[NH2+]CCCC[C@H]([NH3+])C(=O)[O-]"
"FRUCTOSELYSINE-6-PHOSPHATE" "N⁶-(1-deoxy-6-O-phospho-D-fructos-1-yl)-L-lysine" ["fructoselysine-6-P", "fructoselysine 6-phosphate"] "C12H24N2O10P" 387.303 -1 "C(C(=O)[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)[O-])O)[NH2+]CCCC[C@H]([NH3+])C(=O)[O-]"
"FRUCTURONATE" "D-fructuronate" [] "C6H9O7" 193.133 -1 "C(=O)([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO"
"Fucan" "a fucan" [] null null 0 null
"Fucoidans" "a fucoidan" [] null null 0 null
"Fucopyranoses" "D-fucopyranose" [] "C6H12O5" 164.158 0 "C[C@@H]1([C@H](O)[C@H](O)[C@@H](O)C(O)O1)"
"Fucoses" "fucose" [] null null 0 null
"Fucosides" "a fucoside" [] null null 0 "CC1(C(O)C(O)C(O)C(O[R])O1)"
"FUCULOSE-1P" "L-fuculose 1-phosphate" ["L-fuculose-1-P"] "C6H11O8P" 242.122 -2 "C[C@@H]([C@H]([C@H](C(COP([O-])(=O)[O-])=O)O)O)O"
"FUM" "fumarate" ["fum", "fumaric acid"] "C4H2O4" 114.057 -2 "C(/C([O-])=O)=C\C(=O)[O-]"
"Furan-containing-fatty-acids" "a furan-containing fatty acid" [] null null 0 null
"Furanocoumarins" "a furanocoumarin" ["a furocoumarin"] null null 0 null
"Furanosides" "a furanoside" [] null null 0 null
"Furans" "a furan" [] null null 0 null
"Fusidane-Type-Antibiotics" "a fusidane-type antibiotic" [] null null 0 null
"G3P" "3-phospho-D-glycerate" ["3-phospho-(R)-glycerate", "3-phospho-D-glyceric acid", "3-P-D-glycerate", "D-glycerate-3-P", "D-glycerate 3-phosphate", "3-phosphoglycerate", "D-3-phosphoglycerate", "D-3-Phospho-glyceric acid"] "C3H4O7P" 183.034 -3 "C(OP(=O)([O-])[O-])[C@@H](O)C(=O)[O-]"
"Gal-Gal-Xyl-Proteins" "a 3-O-[β-D-galactosyl-(1→3)-β-D-galactosyl-(1→4)-β-D-xylosyl]-L-seryl-[protein]" ["3-β-D-galactosyl-4-β-D-galactosyl-O-β-D-xylosyl-[protein]", "3-β-D-galactosyl-4-β-D-galactosyl-O-β-D-xylosyl-[core protein]", "β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[proteoglycan]", "β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]3(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2)))[C@H](O)[C@@H](O)3)"
"Galactans" "a galactan" [] null null 0 null
"GALACTINOL-TYPE-DISACCHARIDE-ALCOHOLS" "a galactinol-type-disaccharide-sugar-alcohol" [] null null 0 null
"GALACTITOL" "galactitol" ["dulcitol", "dulcite", "dulcose", "(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol"] "C6H14O6" 182.173 0 "C([C@@H]([C@H]([C@H]([C@H](O)CO)O)O)O)O"
"GALACTITOL-1-PHOSPHATE" "galactitol 1-phosphate" [] "C6H13O9P" 260.137 -2 "C(OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO"
"Galacto-Glucuronoxylans" "a 2-O-α-D-galactopyranosyl-4-O-methyl-α-D-glucurono)-D-xylan" [] null null 0 "CO[C@H]1([C@@H]([C@H]([C@H](O[C@H](C(O)=O)1)O[C@H]9([C@H](O[R2])OC[C@@H](O[C@H]8([C@@H]([C@@H](O)[C@H](O[C@H]7([C@@H]([C@@H](O)[C@H](O[C@H]2([C@@H]([C@H]([C@@H](CO2)O[C@H]3([C@@H]([C@H]([C@@H](CO3)O[C@H]4([C@@H]([C@H]([C@H](O[R1])CO4)O)O))O)O[C@@H]5([C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O5)OC)O)O[C@@H]6([C@@H]([C@H]([C@H]([C@@H](CO)O6)O)O)O))))O)O))CO7)O))CO8)O))[C@@H]9O))O[C@@H]%10([C@@H]([C@H]([C@H]([C@@H](CO)O%10)O)O)O))O)"
"Galactofuran" "a galactofuran" ["a β-D-Galf-(1->6)-β-D-Galf-(1->5)-β-D-Galf-Rha-GlcNAc-P-P-C₅₀", "lipid-linked galactan polymer", "LLG"] null null -2 "CC(C)=CCCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]6(O[C@@H](C)[C@H](O[C@@H]5(O[C@@H]([C@@H](CO)O[C@@H]4(O[C@@H]([C@@H](CO)O[C@@H]3(O[C@@H]([C@@H](CO)O[C@@H]2(O[C@@H]([C@@H](CO)O[R])[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)4))[C@H](O)[C@@H](O)5))[C@@H](O)[C@@H](O)6))NC(=O)C))(=O)[O-])(=O)[O-]"
"Galactofuranosemannans" "a galactomannan (Aspergillus)" [] null null 0 "C(O)[C@@H](O)[C@H]%13([C@H](O)[C@@H](O)[C@H](O[C@H](CO)[C@H]%12([C@H](O)[C@@H](O)[C@H](O[C@H](CO)[C@H]%11([C@H](O)[C@@H](O)[C@H](O[C@H](CO)[C@H]%10([C@H](O)[C@@H](O)[C@H](O[C@H](CO)[C@H]9([C@H](O)[C@@H](O)[C@H](O[C@H]8([C@@H](O)[C@@H]([C@@H](CO[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@H]([C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@H](O[C@@H]1(O[C@H](CO[R1])[C@H]([C@H](O)[C@H](O)1)O))2)O))3)O))[C@H](O)[C@H](O)4))O[C@@H](O[C@H]7([C@@H](O)[C@@H]([C@@H](CO)O[C@@H](O[C@H]6([C@@H](O)[C@@H]([C@@H](CO)O[C@@H](O[C@H]5([C@H](O)[C@H](O)[C@H](O[R2])O[C@H](CO)5))6)O))7)O))8)O))O9))O%10))O%11))O%12))O%13)"
"Galactogen" "a galactogen" ["1,6-β-D-galactosyl-galactogen"] null null 0 null
"Galactoglucomannans" "a galactoglucomannan" ["GGM"] null null 0 "C(O)[C@@H]5([C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H]4([C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](O)2))[C@H](O)[C@H](O)[C@H](O[C@H]3([C@H](O)[C@H](O)[C@H](O[R2])O[C@H](CO)3))O4))O5)"
"Galactolipids" "a galactolipid" [] null null 0 null
"Galactomannans" "a galactomannan" ["GaM"] null null 0 "CC[C@@H]5([C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@H]2(O[C@@H](O[C@@H]1([C@@H](CO)O[C@@H](O[R2])[C@@H](O)[C@@H](O)1))[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@H](O)3))[C@H](O)[C@H](O)4)))O5)"
"GALACTOSAMINE" "D-galactosamine" ["2-amino-2-deoxy-D-galactopyranose", "chondrosamine", "D-2-amino-2-deoxygalactose", "D-chondrosamine", "D-GalN", "2-amino-2-deoxy-D-galactose"] "C6H14NO5" 180.18 1 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H]([NH3+])C(O)O1)"
"Galactosaminoglycans" "a galactosaminoglycan" [] null null 0 null
"GALACTOSE" "β-D-galactopyranose" ["β-D-galactose", "cerebrose", "6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol", "β-D-Gal"] "C6H12O6" 180.157 0 "C(O)[C@H]1(O[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1)"
"Galactose" "galactose" [] null null 0 null
"GALACTOSE-1P" "α-D-galactose 1-phosphate" ["α-D-Gal-1-P", "α-D-galactopyranose 1-phosphate", "galactose-1-P", "D-galactose-1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H](O)1)"
"Galactose-beta-13-N-glycans" "a galactose-β-1,3-N-glycan" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O[an N-linked glycoprotein])O1)"
"Galactose-phosphate" "a galactose phosphate" [] null null 0 null
"Galactosides" "a D-galactoside" ["a D-galactopyranoside"] null null 0 "C(O)[C@@H]1([C@H](O)[C@H](O)[C@@H](O)C(O1)O[R])"
"Galactosyl-galactosyl-diacyl-glycerols" "an α,β-digalactosyldiacylglycerol" ["an (α-D-galactosyl-(1->6)-β-D-galactosyl)-1,2-diacyl-sn-glycerol", "a 3(α-D-galactosyl-(1->6)-β-D-galactosyl)-1,2-diacyl-sn-glycerol", "DGDG", "an α-D-galactosyl-β-D-galactosyldiacylglycerol"] null null 0 "C(O)[C@H]1(O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)1)OC[C@H]2(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@@H](O)2))"
"Galactosyl-Inositols" "a galactosyl inositol" [] null null 0 null
"Galactosylated-N-Glycan" "a {β-D-Gal-(1→4)-β-D-GlcNAc-(1→2)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→4)]-α-D-Man-(1→3)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→2)-[β-D-Gal-(1→4)-β-D-GlcNAc-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" [] null null 0 "CC(N[C@H]%13([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%12([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]4([C@@H](O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))O)NC(C)=O))[C@H]([C@H](O)[C@H](O4)CO[C@@H]5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)6))O)NC(C)=O))O))O[C@@H]9([C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@@H]7(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)7))[C@@H](CO)O8)O))[C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10([C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@@H]%11(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)%11))O)NC(C)=O))))[C@@H](CO)O%12)O))[C@H](O)%13))=O"
"Galacturonan-Methyl-Ester" "a (1,4)-α-D-galacturonan methyl ester" [] null null 0 null
"Galacturonans" "a galacturonan" ["a 1,4-α-poly-D-galacturonate", "a 1,4-α-D-D-galactosyluronate"] null null -3 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1[R1])O)O)O[C@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3([C@H](OC([C@@H]([C@H]3O)O)[R2])C([O-])=O))C(=O)[O-])))(=O)[O-]"
"Galacturonate" "galacturonate" [] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]"
"Galctotetrose" "a galactotetraose" [] null null 0 null
"GalNAc-chondroitin-dermatan" "N-acetyl-β-D-galactosaminide-[chondroitin/dermatan]" ["N-acetyl-D-galactosaminyl-1,4-β-D-glucosyluronate-N-acetyl-1,3-β-D-galactosaminylproteoglycan", "N-acetyl-β-D-galactosaminyl-(1->4)-β-D-glucosyluronate-[proteoglycan]"] null null 0 "CC(N[C@H]1([C@H](O[chondroitin])O[C@H](CO)[C@@H]([C@@H]1O)O))=O"
"GalNAc-GlcA-Gal-Gal-Xyl-Proteins" "a 3-O-[β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]" ["N-acetyl-D-galactosaminyl-(1→4)-β-D-glucuronosyl-(1→3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]"] null null -1 "CC(=O)N[C@H]5([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)[C@H](O)5)"
"GalNAc-GlcA-GalNAc-GlcA-Gal-Gal-Xyl-Pr" "a 3-O-[β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]" ["N-acetyl-D-galactosaminyl-(1→4)-β-D-glucuronosyl-(1→3)-β-N-acetyl-D-galactosaminyl-(1→4)-β-D-glucuronosyl-(1→3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]"] null null -2 "CC(=O)N[C@H]7([C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@@H]5([C@@H](NC(=O)C)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)5))O[C@H](C(=O)[O-])6))O[C@H](CO)[C@H](O)[C@H](O)7)"
"Gamma-amino-acids" "a γ amino acid" [] null null 0 "C(=O)([O-])C([R1])C(C([R3])[NH3+])[R2]"
"GAMMA-BUTYROBETAINE" "γ-butyrobetaine" ["3-carboxypropyl-trimethyl-ammonium", "4-(trimethylamino)butanoate", "4-(trimethylammonio)butanoate", "deoxycarnitine", "actinine", "4-butyrobetaine", "precarnitine", "4-(trimethylammonio)butanoic acid"] "C7H15NO2" 145.201 0 "C[N+](CCCC([O-])=O)(C)C"
"GAMMA-BUTYROBETAINYL-COA" "γ-butyrobetainyl-CoA" ["γ-butyrobetaine-CoA", "4-(trimethylammonio)butanoayl-CoA"] "C28H46N8O17P3S" 891.696 -3 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH" "4-(γ-L-glutamylamino)butanal" ["gamma-glutamyl-gamma-butyraldehyde", "γ-glutamyl-γ-aminobutyraldehyde"] "C9H16N2O4" 216.236 0 "C(=O)CCCNC(=O)CC[C@H]([NH3+])C(=O)[O-]"
"GAMMA-GLUTAMYL-PUTRESCINE" "γ-glutamyl-L-putrescine" ["gamma-L glutamylputrescine", "γ-Glu-Put", "γ-glutamylputrescine"] "C9H20N3O3" 218.275 1 "C([NH3+])CCCNC(=O)CC[C@H]([NH3+])C(=O)[O-]"
"Gamma-Lactams" "a γ-lactam" [] null null 0 "C1([R3])(N([R4])C(=O)C([R1])C([R2])1)"
"Gamma-lactones" "a γ-lactone" ["a 1,4-lactone"] null null 0 "C1([R2])(C([R1])C(=O)OC([R3])1)"
"Gamma-linolenoyl-groups" "a [glycerolipid]-γ-linolenate" ["a [glycerolipid]-6Z,9Z,12Z-octadecatrienoic acid", "a [glycerolipid]-6Z,9Z,12Z-octadecatrienoate", "a [glycerolipid]-(6,9,12)-linolenoic acid", "a [glycerolipid]-(6,9,12)-linolenate", "a [glycerolipid]-γ-linolenic acid"] null null 0 "CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)[a glycerolipid]"
"Ganglio-Series-GSLs" "a ganglio-series glycosphingolipid" [] null null 0 "C(O[R3])[C@H](NC(=O)[R2])[C@H](O)[R1]"
"Gangliosides" "a ganglioside" [] null null 0 null
"GAP" "D-glyceraldehyde 3-phosphate" ["3-phosphoglyceraldehyde", "D-glyceraldehyde-3-P", "glyceraldehyde 3-phosphate", "GAP", "glyceraldehyde-phosphate", "glyceraldehyde-P", "glyceraldehyde-3-P", "(2R)-2-hydroxy-3-(phosphooxy)-propanal", "triose phosphate"] "C3H5O6P" 168.043 -2 "C(=O)[C@H](O)COP(=O)([O-])[O-]"
"Gcv-H" "[glycine cleavage system lipoyl-carrier protein]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a glycine-cleavage complex H protein])N[a glycine-cleavage complex H protein]"
"GDP" "GDP" ["ppG", "guanosine-5'-diphosphate", "guanosine-diphosphate"] "C10H12N5O11P2" 440.179 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE" "GDP-4-dehydro-α-D-rhamnose" ["GDP-4-keto-6-deoxymannose", "GDP-4-keto-6-deoxy-α-D-mannose", "GDP-4-dehydro-6-deoxy-α-D-talose", "GDP-4-oxo-6-deoxy-α-D-mannose", "GDP-4-dehydro-6-deoxy-α-D-mannose", "GDP-4-dehydro-6-deoxymannose", "GDP-6-deoxy-D-lyxo-4-hexulose"] "C16H21N5O15P2" 585.314 -2 "C[C@H]4(O[C@H](OP(OP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3))(=O)[O-])[C@@H](O)[C@@H](O)C(=O)4)"
"GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE" "GDP-4-dehydro-6-deoxy-β-L-galactose" ["GDP-4-oxo-L-fucose", "GDP-4-keto-6-L-deoxygalactose"] "C16H21N5O15P2" 585.314 -2 "C[C@H]1(C(=O)[C@@H](O)[C@H](O)[C@H](O1)OP(OP(=O)([O-])OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(=O)[nH]c(N)n3)))[C@H](O)[C@H](O)4))(=O)[O-])"
"GDP-D-GLUCOSE" "GDP-α-D-glucose" ["GDP-glucose"] "C16H23N5O16P2" 603.329 -2 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@H](O1)OP(OP(=O)([O-])OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(=O)[nH]c(N)n3)))[C@H](O)[C@H](O)4))(=O)[O-])"
"GDP-GROUP" "GDP group" [] "C10H13N5O11P2" 441.187 -2 "C(OP(=O)([O-])OP(=O)([O-])O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"GDP-MANNOSE" "GDP-α-D-mannose" ["guanosine pyrophosphate mannose", "guanosine diphosphomannose", "guanosine diphosphate mannose", "GDP-mannose", "guanosine 5'-diphospho-D-mannose"] "C16H23N5O16P2" 603.329 -2 "C(OP(=O)([O-])OP(O[C@H]1(O[C@@H]([C@@H](O)[C@H](O)[C@H](O)1)CO))(=O)[O-])[C@H]4(O[C@@H](n2(c3(c(nc2)c(=O)[nH]c(N)n3)))[C@H](O)[C@H](O)4)"
"GDP-SUGARS" "a GDP-sugar" [] null null -2 "C(OP(=O)([O-])OP(O[R])(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"GDP-TP" "pppGpp" ["guanosine pentaphosphate", "guanosine 3'-diphosphate 5'-triphosphate", "guanosine 5'-triphosphate,3'-diphosphate"] "C10H11N5O20P5" 676.087 -7 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(cnc2(c(=O)[nH]c(N)nc12)))[C@H](O)[C@H](OP([O-])(OP([O-])([O-])=O)=O)3)"
"Gellan" "gellan" ["E418"] null null -2 "C[C@@H]1(O[C@@H](O[R2])[C@H](O)[C@H](O)[C@H]1O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)2)O[C@@H]8(O[C@H](C([O-])=O)[C@@H](O[C@@H]7(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3(O[C@@H](C)[C@@H]([C@@H](O)[C@@H](O)3)O[C@@H]4(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)4)O[C@@H]6(O[C@H](C([O-])=O)[C@@H](O[C@@H]5(O[C@H](CO)[C@@H](O)[C@H](O[R1])[C@@H](O)5))[C@H](O)[C@@H](O)6))))[C@@H](O)7))[C@H](O)[C@@H](O)8)))"
"Gentamicin-2-prime-prime-phosphate" "a gentamicin 2''-phosphate" ["a gentamycin 2''-phosphate"] null null 0 "[C@@H]3(O[C@@H]2([C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]1(OC[C@@H]([R6])[C@H]([R5])[C@@H](OP([O-])(=O)[O-])1))[C@@H](O)2))(O[C@H](C[R4])[C@@H]([R3])[C@H]([R2])[C@@H]([R1])3)"
"Gentamycins" "a gentamicin" ["a gentamycin"] null null 2 "[C@@H]3(O[C@@H]2([C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]1(OC[C@@H]([R6])[C@H]([R5])[C@@H](O)1))[C@@H](O)2))(O[C@H](C[R4])[C@@H]([R3])[C@H]([R2])[C@@H]([R1])3)"
"Gentiobiose" "gentiobiose" ["β-D-Glcp-(1→6)-D-Glcp", "β-D-glucopyranose-(1→6)-D-glucopyranose"] "C12H22O11" 342.299 0 "C(O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@H]2(OC(O)[C@H](O)[C@@H](O)[C@H](O)2)"
"GERANIAL" "geranial" ["citral", "geranialdehyde", "geranal", "trans-citral"] "C10H16O" 152.236 0 "CC(C)=CCCC(\C)=C/C=O"
"GERANIOL" "geraniol" ["lemonol", "geranyl alcohol", "trans-geraniol", "trans-3,7-dimethyl-2,6-octadien-1-ol", "(E)-geraniol"] "C10H18O" 154.252 0 "CC(C)=CCCC(\C)=C/CO"
"GERANYL-PP" "geranyl diphosphate" ["geranyl-diphosphate", "geranyl-pyrophosphate", "GPP", "geranyl-PP", "geranyl pyrophosphate", "ω,E-geranyl diphosphate"] "C10H17O7P2" 311.188 -3 "CC(C)=CCCC(\C)=C/COP([O-])(OP(=O)([O-])[O-])=O"
"GERANYLGERANYL-PP" "geranylgeranyl diphosphate" ["GGPP", "all-trans-geranyl-geranyl-pp", "geranylgeranyl-PP", "(2E,6E,10E)-geranylgeranyl diphosphate", "ω,E,E,E-geranylgeranyl diphosphate", "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate", "all-trans-geranylgeranyl diphosphate", "2-trans,6-trans,10-trans-geranylgeranyl diphosphate", "geranylgeranyl pyrophosphate"] "C20H33O7P2" 447.424 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"Gibberellins" "a gibberellin" [] null null 0 null
"Ginsenosides" "a ginsenoside" ["a panaxoside"] null null 0 null
"GIPC-40-0-2s" "a glycosylinositolphosphoceramide(40:0)-2" ["a GIPC(40:0)-2"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-40-0-3s" "a glycosylinositolphosphoceramide(40:0)-3" ["a GIPC(40:0)-3"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-40-1-2s" "a glycosylinositolphosphoceramide(40:1)-2" ["a GIPC(40:1)-2"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-40-1-3s" "a glycosylinositolphosphoceramide(40:1)-3" ["a GIPC(40:1)-3"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-42-2-3s" "a glycosylinositolphosphoceramide(42:2)-3" ["a GIPC(42:2)-3"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-44-0-2s" "a glycosylinositolphosphoceramide(44:0)-2" ["a GIPC(44:0)-2"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-44-0-3s" "a glycosylinositolphosphoceramide(44:0)-3" ["a GIPC(44:0)-3"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GIPC-46-2-2s" "a glycosylinositolphosphoceramide(46:2)-2" ["a GIPC(46:2)-2"] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@H](C(O1)O[C@@H]2([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@H](NC(=O)[R1])[C@H](O)[R2])2))O)"
"GLC" "β-D-glucopyranose" ["β-D-glucose", "β-glucose"] "C6H12O6" 180.157 0 "C(O)[C@H]1(O[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1)"
"GLC-1-P" "α-D-glucopyranose 1-phosphate" ["glucose 1-phosphate", "cori ester", "D-glucose 1-phosphate", "glucose-1P", "α-glucose-1-phosphate", "D-glucose-α-1-phosphate", "α-D-glucose-1-P", "D-glucose-1-phosphate", "α-D-glucose 1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H](O)1)"
"GLC-6-P" "β-D-glucose 6-phosphate" ["β-D-glucose-6-P"] "C6H11O9P" 258.121 -2 "C([C@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O))OP([O-])([O-])=O"
"GLC-D-LACTONE" "D-glucono-1,5-lactone" ["3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one", "gluconolactone", "glucono-1,5-lactone", "1,5-gluconolactone", "D-gluconolactone", "glucono-δ-lactone", "δ-gluconolactone", "D-glucono-δ-lactone", "gluconic lactone", "gluconic acid lactone"] "C6H10O6" 178.141 0 "C([C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)O)=O))O"
"Glc2Man9GlcNAc2-proteins" "Glc₂Man₉(GlcNAc)₂-[protein]" ["an [α-D-Glc-(1→3)-α-D-Glc-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-{α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)}-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc]-N-Asn-[protein]", "a -[(glucosyl)₂(mannosyl)₉(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein]"] null null 0 "CC(N[C@H]%13([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%12([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]%11([C@@H](O[C@@H]%10([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O[C@@H]8([C@H](O)[C@H]([C@H](O)[C@@H](CO)O8)O[C@@H]9([C@H](O)[C@H]([C@H](O)[C@@H](CO)O9)O))))[C@H]([C@H](O)[C@H](O%10)CO)O))[C@@H](O)[C@@H]([C@H](O%11)CO)O)))[C@@H](CO)O%12)O))[C@H](O)%13))=O"
"GlcA-Gal-Gal-Xyl-Proteins" "a 3-O-[β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-[core protein]" ["3-β-D-glucosyluronate-3-β-D-galactosyl-4-β-D-galactosyl-O-β-D-xylosyl-[protein]", "β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[proteoglycan]", "β-D-glucuronosyl-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]", "a [protein]-3-O-(β-D-glucuronosyl-(1→3)-β-D-galactosyl-(1→3)-β-D-galactosyl-(1→4)-β-D-xylosyl)-L-serine", "a 3-O-[β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]", "glycosaminoglycan-protein linkage region"] null null -1 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]4(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)3)))[C@H](O)[C@@H](O)4)"
"GlcA-GalNAc-GlcA-Gal-Gal-Xyl-Proteins" "a 3-O-[β-D-GlcA-(1→3)-β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]" ["D-glucuronosyl-(1→3)-β-N-acetyl-D-galactosaminyl-(1→4)-β-D-glucuronosyl-(1→3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]"] null null -2 "CC(=O)N[C@H]6([C@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])1)O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC2))O[C@H](CO)[C@H](O)3))O[C@H](CO)[C@H](O)4)))O[C@H](CO)[C@H](O)[C@H](O[C@@H]5(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)5))6)"
"GlcA-GlcNAc-GlcA-Gal-Gal-Xyl-Protein" "a 3-O-[β-D-GlcA-(1→4)-α-D-GlcNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-[core protein]" ["β-D-glucosyluronate-(1->4)-α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[proteoglycan]", "β-D-glucosyluronate-(1->4)-α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosylproteoglycan", "β-D-glucuronosyl-(1->4)-α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucuronosyl-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]", "a 3-O-[β-D-GlcA-(1→4)-α-D-GlcNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]"] null null -2 "CC(=O)N[C@@H]2([C@@H](O)[C@H](O[C@@H]1(O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](CO)O[C@@H]2O[C@H]3([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])3)O[C@@H]6([C@@H](O)[C@H](O[C@@H]5([C@@H](O)[C@H](O[C@H]4([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC4))O[C@H](CO)[C@H](O)5))O[C@H](CO)[C@H](O)6)))"
"GlcA-n-3-O-sulfoGlcNS" "heparan sulfate containing a glucuronate--N,3-O-disulfo-D-glucosamine disaccharide" [] null null -2 "C([C@@H]1([C@H]([C@@H]([C@@H](NS(=O)(=O)[O-])[C@H](O1)O[R2])OS(=O)(=O)[O-])O[C@H]2([C@H](O)[C@H]([C@@H]([C@@H](C(O)=O)O2)O[R1])O)))O"
"GlcA-n-6-O-sulfoGlcNS" "heparan sulfate containing a glucuronate--N,6-O-disulfo-D-glucosamine disaccharide" [] null null -2 "C(OS(=O)(=O)[O-])[C@@H]1([C@H]([C@@H]([C@@H](NS(=O)(=O)[O-])[C@H](O1)O[R2])O)O[C@H]2([C@H](O)[C@H]([C@@H]([C@@H](C(O)=O)O2)O[R1])O))"
"GlcCer-40-1-3s" "a glucosylceramide(40:1)-3" ["a GlcCer(40:1)-3", "a glucosyl ceramide(40:1)-3"] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)OC[C@H](NC(=O)[R2])[C@H](O)[R1])"
"GlcMan9GlcNAc2-proteins" "GlcMan₉(GlcNAc)₂-[protein]" ["an N-linked GlcMan₉(GlcNAc)₂-glycoprotein", "an α-D-Glc-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "a [glucosyl(mannosyl)₉(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein]"] null null 0 "CC(N[C@H]%12([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%11([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]%10([C@@H](O[C@@H]9([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O[C@@H]8([C@H](O)[C@H]([C@H](O)[C@@H](CO)O8)O)))[C@H]([C@H](O)[C@H](O9)CO)O))[C@@H](O)[C@@H]([C@H](O%10)CO)O)))[C@@H](CO)O%11)O))[C@H](O)%12))=O"
"GlcNAc-1-6-anhydro-MurNAc-pentapeptide" "a GlcNAc-1,6-anhydro-MurNAc-pentapeptide" ["β-D-GlcNAc-(1→4)-N-acetyl-1,6-anhydromuramoyl-pentapeptide"] null null -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)C3(OCC([C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2)O3)))C)=O)C)C(=O)[O-]"
"GlcNAc-b2-GlcNAc-b6-O-D-mannosyl-Protein" "a 3-O-{β-D-GlcNAc-(1→2)-[β-D-GlcNAc-(1→6)-]-α-D-mannosyl}-(Ser/Thr)-[protein]" ["core M2"] null null 0 "CC(=O)N[C@H]3([C@H](OC[C@H]2(O[C@H](OC([R])[C@@H](C(=O)[a protein])N[a protein])[C@@H](O[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O))[C@@H](O)[C@H](O)2))O[C@@H]([C@H]([C@@H]3O)O)CO)"
"GlcNAc-b2-O-D-mannosyl-Protein" "a 3-O-[β-D-GlcNAc-(1→2)-α-D-mannosyl]-(Ser/Thr)-[protein]" ["core M1"] null null 0 "CC(=O)N[C@H]2([C@H](O[C@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OC([R])[C@@H](C(=O)[a protein])N[a protein])1))O[C@@H]([C@H]([C@@H]2O)O)CO)"
"GlcNAc-GlcA-Gal-Gal-Xyl-Protein" "a 3-O-[α-D-GlcNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-[core protein]" ["α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[proteoglycan]", "α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosylproteoglycan", "α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucuronosyl-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]", "a 3-O-[α-D-GlcNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]"] null null -1 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])2)O[C@@H]5([C@@H](O)[C@H](O[C@@H]4([C@@H](O)[C@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC3))O[C@H](CO)[C@H](O)4))O[C@H](CO)[C@H](O)5)))"
"GlcNAc-GlcA-GlcNAc-GlcA-Gal-Gal-Xyl-Core" "a 3-O-[α-D-GlcNAc-(1→4)-β-D-GlcA-(1→4)-α-D-GlcNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-[core protein]" ["α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->4)-α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[proteoglycan]", "α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->4)-α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucosyluronate-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosylproteoglycan", "α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucuronosyl-(1->4)-α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucuronosyl-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-[core protein]", "a 3-O-[α-D-GlcNAc-(1→4)-β-D-GlcA-(1→4)-α-D-GlcNAc-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl]-L-seryl-[protein]"] null null -2 "CC(=O)N[C@@H]7([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@H]1([C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H](CO)1)O[C@H]2([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])2)O[C@@H]5([C@@H](O)[C@H](O[C@@H]4([C@@H](O)[C@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC3))O[C@H](CO)[C@H](O)4))O[C@H](CO)[C@H](O)5))))O[C@H](C(=O)[O-])6))7)"
"GlcNAc-MurNAc-tetrapeptide" "an N-acetyl-D-glucosamine-N-acetylmuramoyl-tetrapeptide" ["a GlcNAc-MurNAc-tetrapeptide"] null null -1 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"GlgE-Glycogen" "a GlgE-glycogen" ["a mycobacterial α-D-glucan"] null null 0 "C[C@@H]%30([C@@H](O[C@H]%29(O[C@@H]([C@@H](O[C@H]%21(O[C@@H]([C@@H](O[C@H]%20(O[C@@H]([C@@H](O[C@H]%19(O[C@@H]([C@@H](O[C@H]%18(O[C@@H]([C@@H](O[C@H]%17(O[C@@H]([C@@H](O[C@H]2(O[C@@H]([C@@H](O[C@H]1(O[C@@H]([C@@H](O[R1])[C@@H]([C@H]1O)O)CO))[C@@H]([C@H]2O)O)CO[C@H]%16(O[C@@H]([C@@H](O[C@H]%15(O[C@@H]([C@@H](O[C@H]%14(O[C@@H]([C@@H](O[C@H]6(O[C@@H]([C@@H](O[C@H]5(O[C@@H]([C@@H](O[C@H]4(O[C@@H]([C@@H](O[C@H]3(O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO))[C@@H]([C@H]4O)O)CO))[C@@H]([C@H]5O)O)CO))[C@@H]([C@H]6O)O)CO[C@H]%13(O[C@@H]([C@@H](O[C@H]%12(O[C@@H]([C@@H](O[C@H]%11(O[C@@H]([C@@H](O[C@H]%10(O[C@@H]([C@@H](O[C@H]9(O[C@@H]([C@@H](O[C@H]8(O[C@@H]([C@@H](O[C@H]7(O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO))[C@@H]([C@H]8O)O)CO))[C@@H]([C@H]9O)O)CO))[C@@H]([C@H]%10O)O)CO))[C@@H]([C@H]%11O)O)CO))[C@@H]([C@H]%12O)O)CO))[C@@H]([C@H]%13O)O)CO)))[C@@H]([C@H]%14O)O)CO))[C@@H]([C@H]%15O)O)CO))[C@@H]([C@H]%16O)O)CO)))[C@@H]([C@H]%17O)O)CO))[C@@H]([C@H]%18O)O)CO))[C@@H]([C@H]%19O)O)CO))[C@@H]([C@H]%20O)O)CO))[C@@H]([C@H]%21O)O)CO[C@H]%28(O[C@@H]([C@@H](O[C@H]%27(O[C@@H]([C@@H](O[C@H]%26(O[C@@H]([C@@H](O[C@H]%25(O[C@@H]([C@@H](O[C@H]%24(O[C@@H]([C@@H](O[C@H]%23(O[C@@H]([C@@H](O[C@H]%22(O[C@@H]([C@@H](O)[C@@H]([C@H]%22O)O)CO))[C@@H]([C@H]%23O)O)CO))[C@@H]([C@H]%24O)O)CO))[C@@H]([C@H]%25O)O)CO))[C@@H]([C@H]%26O)O)CO))[C@@H]([C@H]%27O)O)CO))[C@@H]([C@H]%28O)O)CO)))[C@@H]([C@@H](O)%29)O)CO))[C@@H]([C@@H](O)[C@H](O%30)O[C@@H]%31([C@H](O[C@H](O[R2])[C@@H]([C@H]%31O)O)CO))O)"
"GLN" "L-glutamine" ["Q", "proglumide", "glum", "glutamine", "glumin", "2-aminoglutaramic acid", "glutamic acid 5-amide", "L-gln"] "C5H10N2O3" 146.146 0 "C(=O)(N)CC[C@H]([NH3+])C([O-])=O"
"Globo-Series-GSLs" "a globo-series glycosphingolipid" [] null null 0 "C(O[R3])[C@H](NC(=O)[R2])[C@H](O)[R1]"
"GLOBOMYCIN" "globomycin" [] "C33H59N5O9" 669.857 0 "CCCCCCC1(OC(=O)CNC(=O)C(NC(=O)CC(CO)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C(C)1)C(C)CC)C(C)O)"
"Globotriosylceramides" "a globotriosylceramide" ["a α-D-galactosyl-(1,4)-D-galactosyl-(1,4)-D-glucosylceramide", "an α-D-galactosyl-(1->4)-β-D-galactosyl-(1->4)-β-D-glucosylceramide", "a trihexosylceramide", "a D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide", "a P^k histo-blood group antigen"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))NC(=O)[R]"
"GLT" "L-glutamate" ["1-amino-propane-1,3-dicarboxylic acid", "glutacid", "glutaminic acid", "L-glutamic acid", "α-aminoglutaric acid", "E", "glt", "glut", "L-glu", "2-aminopentanedioic acid"] "C5H8NO4" 146.122 -1 "C(CC[C@@H](C(=O)[O-])[NH3+])([O-])=O"
"Gluc-Glycosyl-Hydroxymethylcytosine-DNAs" "a β-D-glucosyl-(1→4)-β-D-glucosyl-hydroxymethylcytosine in DNA" ["a DNA containing β-D-glucosyl-β-D-glucosyl-hydroxymethylcytosine"] null null -2 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](OCc1(c(nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C2))=O)N))O[C@H](CO)3))O4)"
"Glucans" "a glucan" [] null null 0 null
"Glucocorticoids" "a glucocorticoid" [] null null 0 null
"Glucolipids" "a glucolipid" [] null null 0 null
"Glucomannans" "a glucomannan" [] null null 0 "C(O)[C@@H]4([C@@H](O[R1])[C@H](O)[C@@H](O)[C@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](O[C@H]2([C@H](O)[C@H](O)[C@H](O[C@H]1([C@H](O)[C@H](O)[C@H](O[R2])O[C@H](CO)1))O[C@H](CO)2))O[C@H](CO)3))O4)"
"GLUCONATE" "D-gluconate" ["D-gluconic acid", "dextronic acid", "maltonic acid"] "C6H11O7" 195.149 -1 "C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"Glucopyranose" "D-glucopyranose" ["6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol"] "C6H12O6" 180.157 0 "C([C@@H]1([C@H]([C@@H]([C@H](C(O1)O)O)O)O))O"
"GLUCOSAMINATE" "2-amino-2-deoxy-D-gluconate" ["D-glucosaminic acid", "D-glucosaminate", "2-amino-2-deoxy-D-gluconic acid"] "C6H13NO6" 195.172 0 "C([O-])(=O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O)CO"
"GLUCOSAMINE" "D-glucosamine" ["2-amino-2-deoxyglucose", "chitosamine", "glucosamine"] "C6H14NO5" 180.18 1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H]([NH3+])C(O)O1)"
"GLUCOSAMINE-1P" "α-D-glucosamine 1-phosphate" ["glucosamine-1P", "α-D-glucosamine 1P", "D-glucosamine 1-phosphate"] "C6H13NO8P" 258.144 -1 "C(O)[C@H]1(O[C@H](OP(=O)([O-])[O-])[C@H]([NH3+])[C@@H](O)[C@H](O)1)"
"Glucosaminoglycans" "a glucosaminoglycan" [] null null 0 null
"GLUCOSAMINYL-13-N-ETCETERA-GALACTOSAMINY" "core 3" ["N-acetyl-β-D-glucosaminyl-1,3-N-acetyl-α-D-galactosaminyl-R", "N-acetyl-β-D-glucosaminyl-1,3-N-acetyl-α-D-galactosaminyl-[glycoprotein]"] null null 0 "CC(=O)N[C@H]2([C@H](O[C@@H]1([C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H](O)1)OC([R])[C@@H](C(=O)[a protein])N[a protein]))O[C@H](CO)[C@@H](O)[C@H](O)2)"
"GLUCOSAMINYL-16-ETCETERA-GALACTOSAMINYL-" "core 4" ["N-acetyl-β-D-glucosaminyl-1,6-(N-acetyl-β-D-glucosaminyl-1,3)-N-acetyl-α-D-galactosaminyl-R", "N-acetyl-β-D-glucosaminyl-1,6-(N-acetyl-β-D-glucosaminyl-1,3)-N-acetyl-α-D-galactosaminyl-[glycoprotein]"] null null 0 "CC(=O)N[C@H]3([C@H](OC[C@@H]2([C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](NC(C)=O)[C@H](O2)OC([R])[C@@H](C(=O)[a protein])N[a protein]))O[C@H](CO)[C@@H](O)[C@H](O)3)"
"GLUCOSAMINYL-ETCETERA-MANNOSYL-R" "(N-acetyl-β-D-glucosaminyl-1,2)-α-D-mannosyl-1,3-(β-N-acetyl-D-glucosaminyl-1,2-α-D-mannosyl-1,6)-β-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"] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@@H]([C@@H](CO)O[C@H]1O[C@H]2([C@@H](O)[C@@H]([C@@H](CO)O[C@@H]2OC[C@H]3(O[C@@H](O[R])[C@@H](O)[C@H]([C@H](O)3)O[C@H]5(O[C@@H]([C@@H](O)[C@H](O)[C@H](O[C@@H]4(O[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)4)CO))5)CO)))O))O)"
"Glucose" "glucose" [] null null 0 null
"GLUCOSE-16-DIPHOSPHATE" "glucose-1,6-bisphosphate" ["glucose-1,6-diphosphate"] "C6H10O12P2" 336.085 -4 "C(OP([O-])(=O)[O-])[C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)O)OP(=O)([O-])[O-])"
"Glucose-6-phosphate" "D-glucose 6-phosphate" ["D-glucose-6-P"] "C6H11O9P" 258.121 -2 "C(=O)[C@@H]([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])O)O)O)O"
"Glucosides" "a D-glucoside" ["a D-glucopyranoside"] null null 0 "C([C@H]1(OC(O[R])[C@@H]([C@H]([C@@H]1O)O)O))O"
"Glucosinolates" "a glucosinolate" [] null null -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@H](SC(/[R])=N/OS(=O)(=O)[O-])O1)"
"Glucosyl-acyl-sphinganines" "a β-D-glucosyl-N-acylsphinganine" ["a glucosylceramide (I)", "an N-acyl-β-D-glucosyl-sphinganine", "a dihydroglucosylceramide", "GlcCer"] null null 0 "CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))NC(=O)[R])O"
"Glucosyl-acyl-sphingosines" "a β-D-glucosyl-N-acylsphingosine" ["a β-D-glucosyl-(1↔1)-ceramide", "N-acyl-β-D-glucosyl-sphingosine", "a glucosylceramide (II)"] null null 0 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))NC(=O)[R])O"
"Glucosyl-ceramides" "a glucosylceramide" ["a glucocerebroside", "a D-glucosylceramide", "a glucosyl cerebroside", "a GlcCer", "a glucosyl ceramide"] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)OC[C@H](NC(=O)[R2])[C@H](O)[R1])"
"Glucosyl-Lipopolysaccharides" "an α-D-glucosyl-lipopolysaccharide" [] null null 0 null
"Glucuronans" "a glucuronan" ["a (1,4)-β-D-glucuronan"] null null 0 "C(=O)(O)[C@H]3(O[C@@H](O[C@@H]2([C@@H](C(O)=O)O[C@@H](O[C@@H]1([C@@H](C(O)=O)O[C@@H](O[R2])[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)[C@H](O[R1])3)"
"GLUCURONATE" "D-glucuronate" ["glucuronate", "glucuronic acid", "D-glucuronic acid", "GlcA", "D-glucopyranuronic acid"] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]"
"Glucuronides" "a D-glucuronide" ["a glucosiduronic acid", "a glucosiduronate", "a D-glucuronoside", "a D-glucosiduronate"] null null -1 "[C@H]1(O)([C@@H](O)C(O[R])O[C@H](C(=O)[O-])[C@@H](O)1)"
"Glucuronoarabinoxylan-Oligosaccharides" "a glucuronoarabinoxylan oligosaccharide" [] null null 0 "CO[C@H]1([C@@H]([C@H]([C@H](O[C@H](C(O)=O)1)O[C@H]5([C@H](O[R2])OC[C@@H](O[C@H]4([C@@H]([C@@H](O[C@@H]2(O[C@@H](CO)[C@H](O)[C@@H](O)2))[C@H](O[C@H]3([C@@H]([C@@H](O)[C@H](O[R1])CO3)O))CO4)O))[C@@H]5O))O)O)"
"Glucuronoarabinoxylans" "a glucuronoarabinoxylan" ["GAX"] null null -1 "C(O)[C@@H]7(O[C@@H](O[C@@H]6([C@@H](O)[C@H](O[C@H]5([C@H](O)[C@@H](O[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](C([O-])=O)O1))[C@H](O[C@H]4([C@H](O)[C@@H](O)[C@H](O[C@H]3([C@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](CO)O2))[C@@H](O)[C@H](O[R2])OC3))OC4))OC5))OC[C@@H](O[R1])6))[C@H](O)[C@@H](O)7)"
"GLUCURONOXYLAN-4-O-METHYL-D-GLUCURONATE" "[glucuronoxylan] 4-O-methyl-D-glucuronate" [] null null -1 "CO[C@H]1([C@@H]([C@H]([C@H](O[C@H](C(=O)[O-])1)O[a glucuronoxylan])O)O)"
"GLUCURONOXYLAN-D-GLUCURONATE" "[glucuronoxylan] D-glucuronate" [] null null -1 "[C@H]1([C@@H]([C@@H](C([O-])=O)O[C@@H]([C@@H]1O)O[a glucuronoxylan])O)O"
"Glucuronoxylan-Oligosaccharides" "a glucuronoxylan oligosaccharide" [] null null -1 "CO[C@H]4([C@@H]([C@H]([C@@H](O[C@H]3([C@H](O[C@@H]1(CO[C@H]([C@@H]([C@@H](O)1)O)O[R2]))OC[C@@H](O[C@H]2([C@@H]([C@@H](O)[C@H](O[R1])CO2)O))[C@@H]3O))O[C@H](C([O-])=O)4)O)O)"
"Glucuronoxylans" "a glucuronoxylan" [] null null -2 "C([O-])(=O)[C@H]6(O[C@H](O[C@@H]5([C@H]([C@H](O[C@@H]1(CO[C@H]([C@@H]([C@H]1O)O[C@@H]2([C@H](O)[C@@H](O)[C@H](O)[C@@H](C([O-])=O)O2))O[C@@H]3(CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4(CO[C@H]([C@@H]([C@H]4O)O)O[R2]))))OC[C@H]5O[R1])O))[C@H](O)[C@@H](O)[C@H](O)6)"
"GLUCURONYL-ETCETERA-GALACTOSYLPROTEOGLYC" "D-glucosyluronate-1,3-β-D-galactosyl-[proteoglycan]" ["3-β-D-glucosyluronate-3-β-D-galactosyl-4-β-D-galactosyl-O-β-D-xylosyl-[protein]", "β-D-glucosyluronate-1,3-D-galactosyl-[proteoglycan]"] null null 0 "C(O)[C@@H]2([C@H](O)[C@H](O[C@@H]1(O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)[C@H](O[a protein])O2)"
"GLUTACONATE" "(E)-glutaconate" ["trans-glutaconic acid", "trans-glutaconate", "(E)-glutaconic acid"] "C5H4O4" 128.084 -2 "C(/CC(=O)[O-])=C\C(=O)[O-]"
"GLUTAMATE-1-SEMIALDEHYDE" "(S)-4-amino-5-oxopentanoate" ["L-glutamate 1-semialdehyde"] "C5H9NO3" 131.131 0 "C([C@H](CCC([O-])=O)[NH3+])=O"
"Glutamates" "D-or-L-glutamate" [] "C5H8NO4" 146.122 -1 "C(CCC(C(=O)[O-])[NH3+])([O-])=O"
"GLUTAMIDE" "D-glutamine" ["glutamide"] "C5H10N2O3" 146.146 0 "C(=O)(N)CC[C@@H]([NH3+])C([O-])=O"
"Glutamine-synthetase-adenylyl-Tyr" "a [glutamine synthetase]-O⁴-(5'-adenylyl)-L-tyrosine" [] null null -1 "C(OP(Oc1(ccc(cc1)C[C@@H](C([a glutamine synthetase])=O)N[a glutamine synthetase]))([O-])=O)[C@@H]4([C@H]([C@H]([C@H](n3(c2(c(c(ncn2)N)nc3)))O4)O)O)"
"Glutamine-synthetase-Tyr" "a [glutamine-synthetase]-L-tyrosine" [] null null 0 "c1(cc(O)ccc1C[C@H](N[a glutamine synthetase])C(=O)[a glutamine synthetase])"
"GLUTARATE" "glutarate" ["pentanedioate", "glutaric acid"] "C5H6O4" 130.1 -2 "C(CC([O-])=O)CC(=O)[O-]"
"GLUTATHIONE" "glutathione" ["L-γ-glutamyl-L-cysteinylglycine", "GSH", "reduced glutathione", "glutathionate", "glutathione reduced"] "C10H16N3O6S" 306.313 -1 "C(S)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"GLUTATHIONYLSPERMIDINE" "glutathionylspermidine" ["N1-(γ-L-glutamyl-L-cysteinyl-glycyl)-spermidine"] "C17H36N6O5S" 436.569 2 "C([NH3+])CC[NH2+]CCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"GLY" "glycine" ["G", "aminoacetic acid", "gly"] "C2H5NO2" 75.067 0 "C([NH3+])C([O-])=O"
"Glycan-Groups" "a glycan group" [] null null 0 null
"Glycans" "a glycan" [] null null 0 null
"Glyceollins" "a glyceollin" [] null null 0 null
"GLYCERALD" "D-glyceraldehyde" ["glyceraldehyde", "α,β-dihydroxypropionaldehyde", "D-(+)-glyceraldehyde", "D-2,3-dihydroxypropanal", "D-2,3-dihydroxypropionaldehyde", "D-aldotriose", "D-glycerose"] "C3H6O3" 90.079 0 "C(=O)[C@H](O)CO"
"GLYCERATE" "D-glycerate" ["(R)-glycerate", "glycerate", "D-glyceric acid"] "C3H5O4" 105.07 -1 "C(=O)([O-])[C@H](O)CO"
"Glycerate-Derivatives" "a glycerate derivative" [] null null -1 "C(O[R2])C(O[R1])C(=O)[O-]"
"Glycerates" "D/L glycerate" ["D/L glyceric acid"] "C3H5O4" null -1 "C(=O)([O-])C(O)CO"
"Glycerides" "a glyceride" [] null null 0 null
"GLYCEROL" "glycerol" ["1,2,3-trihydroxypropane", "glycerin", "1,2,3-trihydroxypropanol"] "C3H8O3" 92.094 0 "C(C(O)CO)O"
"Glycerol-1-phosphate" "glycerol 1-phosphate" ["D,L-α-glycerol-phosphate", "DL-glycerol 1-phosphate"] "C3H7O6P" 170.058 -2 "C(O)C(COP([O-])(=O)[O-])O"
"GLYCEROL-3P" "sn-glycerol 3-phosphate" ["L-α-glycerophosphate", "L-G3P", "L-glycerol 3-phosphate", "α-glycerophosphoric acid", "α-glycerophosphate", "D-glycerol 1-phosphate", "glycerol 3-phosphate"] "C3H7O6P" 170.058 -2 "C(OP([O-])(=O)[O-])[C@H](O)CO"
"Glycerol-Ethers" "a glycerol ether" [] null null 0 null
"Glycerolipid-crepenynate" "a [glycerolipid]-crepenynate" [] null null 0 "CCCCCC#CC\C=C/CCCCCCCC(=O)[a glycerolipid]"
"Glycerolipid-Olefinic-Fatty-Acids" "a [glycerolipid] olefinic fatty acid" [] null null 0 "CC/C=C/CCCCCCCC(=O)[a glycerolipid]"
"Glycerolipid-vernolate" "a [glycerolipid]-vernolate" [] null null 0 "CCCCCC1(OC1C\C=C/CCCCCCCC(=O)[a glycerolipid])"
"Glycerolipids" "a glycerolipid" [] null null 0 "[a glycerolipid]"
"Glycerophosphodiesters" "an sn-glycerophosphodiester" ["glycerophosphodiester", "glycerol-3-P-OR"] null null -1 "C(O)[C@@H](O)COP(O[R])(=O)[O-]"
"GLYCEROPHOSPHOGLYCEROL" "glycerophosphoglycerol" ["diglycerol phosphate", "bis(2,3-dihydroxypropyl) phosphate"] "C6H14O8P" 245.146 -1 "C(C(COP(OCC(CO)O)([O-])=O)O)O"
"Glycerophosphoinositols" "a glycerophosphoinositol" [] null null -1 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"Glyco-amino-acids" "a glyco-amino acid" ["an amadori compound"] null null 0 null
"GLYCO-CT-ACETYL" null [] null null 0 null
"GLYCO-CT-AMINO" null [] null null 0 null
"Glyco-CT-Base-Types" "Glyco-CT Base Types" [] null null 0 null
"GLYCO-CT-METHYL" null [] null null 0 null
"GLYCO-CT-N-ACETYL" "GLYCO-CT-N-ACETYL" [] null null 0 null
"GLYCO-CT-N-SULFATE" "GLYCO-CT-N-SULFATE" [] null null 0 null
"GLYCO-CT-PHOSPHATE" null [] null null 0 null
"GLYCO-CT-PYR" "GLYCO-CT-PYR" [] null null 0 null
"Glyco-CT-Stemtype-ALL" null [] null null 0 null
"Glyco-CT-Stemtype-ALT" null [] null null 0 null
"Glyco-CT-Stemtype-ARA" null [] null null 0 null
"Glyco-CT-Stemtype-ERY" null [] null null 0 null
"Glyco-CT-Stemtype-GAL" null [] null null 0 null
"Glyco-CT-Stemtype-GLC" null [] null null 0 null
"Glyco-CT-Stemtype-GUL" null [] null null 0 null
"Glyco-CT-Stemtype-IDO" null [] null null 0 null
"Glyco-CT-Stemtype-LYX" null [] null null 0 null
"Glyco-CT-Stemtype-MAN" null [] null null 0 null
"Glyco-CT-Stemtype-RIB" null [] null null 0 null
"Glyco-CT-Stemtype-TAL" null [] null null 0 null
"Glyco-CT-Stemtype-TRE" null [] null null 0 null
"Glyco-CT-Stemtype-XYL" null [] null null 0 null
"Glyco-CT-Substituents" "Glyco-CT Substituents" [] null null 0 null
"GLYCO-CT-SULFATE" null [] null null 0 null
"Glyco-CT-Superclass-DEC" "Decose" [] null null 0 null
"Glyco-CT-Superclass-HEP" "Heptose" [] null null 0 null
"Glyco-CT-Superclass-HEX" "Hexose" [] null null 0 null
"Glyco-CT-Superclass-NON" "Nonose" [] null null 0 null
"Glyco-CT-Superclass-OCT" "Octose" [] null null 0 null
"Glyco-CT-Superclass-PEN" "Pentose" [] null null 0 null
"Glyco-CT-Superclass-S11" "Undecose" [] null null 0 null
"Glyco-CT-Superclass-S12" "Dodecose" [] null null 0 null
"Glyco-CT-Superclass-S13" "Tridecose" [] null null 0 null
"Glyco-CT-Superclass-S14" "Tetradecose" [] null null 0 null
"Glyco-CT-Superclass-S15" "Pentadecose" [] null null 0 null
"Glyco-CT-Superclass-S16" "Hexadecose" [] null null 0 null
"Glyco-CT-Superclass-TET" "Tetrose" [] null null 0 null
"Glyco-CT-Superclass-TRI" "Triose" [] "C3H6O3" 90.079 0 "C(=O)[C@H](O)CO"
"Glycoalkaloids" "a glycoalkaloid" [] null null 0 null
"Glycoconjugates" "a glycoconjugate" [] null null 0 "O[R]"
"Glycogens" "a glycogen" ["a branching glycogen", "6-α-D-(1,4-α-D-glucano)-glucan", "glycogen"] null null 0 "C([C@H]%34(O[C@H](O[C@@H]1([C@H](O[C@@H]([C@@H]([C@@H](O)1)O)O[C@@H]%33([C@H](O[C@H](O[C@@H]2([C@H](O[C@@H]([C@@H]([C@@H](O)2)O)O[C@@H]%32([C@H](O[C@H](O[C@@H]3([C@H](O[C@@H]([C@@H]([C@@H](O)3)O)O[C@@H]%31([C@H](O[C@H](O[C@@H]%30([C@H](O[C@H](OC[C@@H]%28([C@@H](O[C@H]%27(O[C@@H]([C@@H](O[C@H]%26(O[C@@H]([C@@H](O[C@H]%25(O[C@@H]([C@@H](O[C@H]%24(O[C@@H]([C@@H](O[C@H]%23(O[C@@H]([C@@H](O[C@H]%22(O[C@@H]([C@@H](O[C@H]5(O[C@@H]([C@@H](O[C@H]4(O[C@@H]([C@@H](O[R1])[C@@H]([C@H]4O)O)CO))[C@@H]([C@H]5O)O)CO[C@H]%21(O[C@@H]([C@@H](O[C@H]%20(O[C@@H]([C@@H](O[C@H]%19(O[C@@H]([C@@H](O[C@H]%10(O[C@@H]([C@@H](O[C@H]9(O[C@@H]([C@@H](O[C@H]8(O[C@@H]([C@@H](O[C@H]7(O[C@@H]([C@@H](O[C@H]6(O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO))[C@@H]([C@H]7O)O)CO))[C@@H]([C@H]8O)O)CO))[C@@H]([C@H]9O)O)CO))[C@@H]([C@H]%10O)O)CO[C@H]%18(O[C@@H]([C@@H](O[C@H]%17(O[C@@H]([C@@H](O[C@H]%16(O[C@@H]([C@@H](O[C@H]%15(O[C@@H]([C@@H](O[C@H]%14(O[C@@H]([C@@H](O[C@H]%13(O[C@@H]([C@@H](O[C@H]%12(O[C@@H]([C@@H](O[C@H]%11(O[C@@H]([C@@H](O)[C@@H]([C@H]%11O)O)CO))[C@@H]([C@H]%12O)O)CO))[C@@H]([C@H]%13O)O)CO))[C@@H]([C@H]%14O)O)CO))[C@@H]([C@H]%15O)O)CO))[C@@H]([C@H]%16O)O)CO))[C@@H]([C@H]%17O)O)CO))[C@@H]([C@H]%18O)O)CO)))[C@@H]([C@H]%19O)O)CO))[C@@H]([C@H]%20O)O)CO))[C@@H]([C@H]%21O)O)CO)))[C@@H]([C@H]%22O)O)CO))[C@@H]([C@H]%23O)O)CO))[C@@H]([C@H]%24O)O)CO))[C@@H]([C@H]%25O)O)CO))[C@@H]([C@H]%26O)O)CO))[C@@H]([C@@H](O)%27)O)CO))[C@@H]([C@@H](O)[C@H](O%28)O[C@@H]%29([C@H](O[C@H](O[R2])[C@@H]([C@H]%29O)O)CO))O))[C@@H]([C@@H](O)%30)O)CO))[C@@H]([C@@H](O)%31)O)CO))CO))[C@@H]([C@@H](O)%32)O)CO))CO))[C@@H]([C@@H](O)%33)O)CO))CO))[C@@H]([C@@H](O)[C@@H]%34O)O))O"
"GLYCOL" "ethylene glycol" ["monoethylene glycol", "2-hydroxyethanol", "ethanediol", "1,2-ethanediol", "glycol"] "C2H6O2" 62.068 0 "C(CO)O"
"GLYCOLALDEHYDE" "glycolaldehyde" ["glycoaldehyde", "2-OH-acetaldehyde", "hydroxyacetaldehyde", "2-hydroxyethanal"] "C2H4O2" 60.052 0 "C(O)C=O"
"Glycolipids" "a glycolipid" [] null null 0 null
"GLYCOLLATE" "glycolate" ["hydroxyacetic acid", "glycolic acid", "glycollate"] "C2H3O3" 75.044 -1 "C(C(=O)[O-])O"
"glycols" "a glycol" [] null null 0 "C([R4])([R3])(O)C([R2])([R1])O"
"Glycoprotein-Asn-oligosaccharides" "a [protein]-L-asparagine-[oligosaccharide]" [] null null 0 "C([a protein])(=O)[C@@H](N[a protein])CC(=O)N[R]"
"Glycoprotein-L-Serine" "a [glycolipid] L-serine" [] null null 0 "C(=O)([a mucin-type O-glycan])[C@@H](N[a mucin-type O-glycan])CO"
"GLYCOPROTEIN-PHOSPHO-D-MANNOSE" "a 3-phospho-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-L-asparaginyl-[lysosomal protein]" [] null null -2 "CC(=O)N[C@H]%10(C(O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](COP(=O)([O-])[O-])O6)O))[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO)O)))[C@@H](CO)O9)O))[C@H](O)%10)NC(=O)C[C@H](N[a lysosomal protein])C([a lysosomal protein])=O)"
"Glycoproteins" "a glycoprotein" [] null null 0 null
"Glycosaminoglycans" "a glycosaminoglycan" ["a mucopolysaccharide"] null null 0 null
"Glycosides" "a glycoside" [] null null 0 null
"Glycosiduronates" "a glycosiduronate" ["a glycosiduronic acid"] null null 0 null
"Glycosphingolipids" "a glycosphingolipid" [] null null 0 "C(O[R3])[C@H](NC(=O)[R2])[C@H](O)[R1]"
"Glycosyl-Compounds" "a glycosyl compound" [] null null 0 null
"Glycosyl-Esters" "a glycosyl ester" [] null null 0 null
"Glycosyl-IPCs" "a glycosylinositol phosphoceramide" ["a GIPC"] null null -2 "C(OP(O[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1(O[C@H](C(=O)[O-])[C@@H](O[R3])[C@H](O)[C@H]1O))2))([O-])=O)[C@H](NC(=O)[R1])[C@H](O)[R2]"
"GLYCOSYL-N-ACYLSPHINGOSINE" "a glycosyl-N-acylsphingosine" [] null null 0 "CCCCCCCCCCCCCCCCC/C=C/C(O)C(CO[C@@H]1(O[C@H](CO)C(O)[C@H](O)[C@@H](O)1))NC(=O)[R]"
"Glycosylated-Dolichols" "a glycosylated dolichol" [] null null 0 null
"GLYCOSYLGLYCERIDES" "a glycoglycerolipid" ["a glycosylglyceride"] null null 0 null
"GLYCYLGLYCINE" "glycyl-glycine" ["Gly-Gly"] "C4H8N2O3" 132.119 0 "C([NH3+])C(=O)NCC([O-])=O"
"GLYOX" "glyoxylate" ["glyoxalate", "glyox", "glyoxylic acid"] "C2HO3" 73.028 -1 "C(C(=O)[O-])=O"
"GMP" "GMP" ["guanylate", "guanylic acid", "guanosine phosphate", "guanosine 5'-phosphate", "guanosine monophosphate", "guanosine-5'-monophosphate", "guanine ribotide"] "C10H12N5O8P" 361.207 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"GMP-LYSINE-PHOSPHORAMIDATE" "GMP-N-ε-(N-α-acetyl lysine methyl ester) 5'-phosphoramidate" ["GMP-lysine"] "C19H29N7O10P" 546.453 -1 "CC(=O)N[C@H](C(=O)OC)CCCCNP(=O)([O-])OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"Goods-Buffers" "a Good's buffer substance" [] null null 0 null
"GPI" "a glycosylphosphatidylinositol" [] null null 0 null
"GPPOL" "a triglycosyl phenolphthiocerol" ["[2,3,4-tri-O-methyl-α-L-fucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→3)-2-O-methyl-α-L-rhamnopyranosyl] phenolphthiocerol", "GPPOL"] null null 0 "C[C@H]([C@H](OC)C[R1])CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R2]c4(ccc(O[C@@H]3(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2(O[C@@H](C)[C@H](O)[C@@H](O[C@@H]1(O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@H](OC)1))[C@@H](O)2))[C@@H](OC)3))cc4)"
"Gramicidins" "a gramicidin" [] null null 0 null
"Graminans" "a graminan" [] null null 0 null
"Gro-P-Glc2-DAG" "1,2-diacyl-3-O-[6-O-(sn-glycerol phospho)-(β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl)]-sn-glycerol" [] null null -1 "C(O)[C@@H](O)COP([O-])(=O)OC[C@H]2(O[C@@H](OC[C@H]1(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"Gro-P-n-Gro-P-Glc2-DAG" "1,2-diacyl-3-O-[6-O-(sn-glycerol phospho)_n-(sn-glycerol phospho)-(β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl)]-sn-glycerol" [] null null -3 "C(O[R])[C@@H](O)COP(OC[C@@H](O)COP(OC[C@@H](O)COP([O-])(=O)OC[C@H]2(O[C@@H](OC[C@H]1(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2))([O-])=O)([O-])=O"
"Groups" "Superatoms" ["Groups"] null null 0 null
"GTP" "GTP" ["guanylyl imidodiphosphate", "guanosine 5'-triphosphate", "guanosine-triphosphate"] "C10H12N5O14P3" 519.151 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"Guaiacols" "a guaiacol" ["an O-methoxyphenol", "a catechol monomethyl ether"] null null 0 "COc1(c([R4])c([R3])c([R2])c([R1])c1O)"
"Guaiacyl-Monolignols" "a guaiacyl-type monolignol" [] null null 0 "COc1(cc([R])ccc(O)1)"
"Guaiacylglycerol-guaiacyl-ether" "guaiacylglycerol-β-guaiacyl ether" ["GGE"] "C17H20O6" 320.341 0 "COc1(ccccc1OC(CO)C(O)c2(cc(OC)c(O)cc2))"
"Guanidines" "a guanidine" [] null null 0 null
"Guanido-Compounds" "a guanido compound" [] null null 0 null
"GUANINE" "guanine" ["G"] "C5H5N5O" 151.127 0 "c2(nc1(c(nc([nH]c(=O)1)N)[nH]2))"
"Guanine10-in-tRNA" "a guanine¹⁰ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine15-in-tRNA-with-GUN-anticodon" "a guanine¹⁵ in archaeal tRNA" ["guanine at position 15 of an archaeal tRNA"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine1575-in-18StRNAs" "a guanine¹⁵⁷⁵ in 18S tRNA" [] null null -2 "C(OP(=O)([O-])O[an 18S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[an 18S rRNA])[O-])3)"
"Guanine2535-in-23S-rRNA" "a guanine²⁵³⁵ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])3)"
"Guanine26-Guanine27-in-tRNAs" "a guanine²⁶/guanine²⁷ in tRNA" [] null null -3 "C(OP(=O)([O-])O[a transfer RNA])[C@H]6(O[C@@H](n1(cnc2(c1nc(N)[nH]c(=O)2)))[C@H](O)[C@H](OP([O-])(=O)OC[C@H]5(O[C@@H](n3(cnc4(c3nc(N)[nH]c(=O)4)))[C@H](O)[C@H](OP([O-])(=O)O[a transfer RNA])5))6)"
"Guanine26-in-tRNA" "a guanine²⁶ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine34-in-tRNA-with-GUN-anticodon" "guanine³⁴ in tRNA with GUN anticodon" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine34-in-tRNAs" "a guanine³⁴ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine37-in-tRNA" "a guanine³⁷ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine37-in-tRNAPhe" "guanine³⁷ in tRNA^Phe" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Phe])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^Phe])[O-])3)"
"Guanine46-in-tRNA" "a guanine⁴⁶ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine6-in-tRNA" "a guanine⁶ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Guanine9-in-tRNA" "a guanine⁹ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"GUANOSINE" "guanosine" ["nucleoside Q", "guanine riboside", "guanine-9-β-D-ribofuranoside"] "C10H13N5O5" 283.243 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3)"
"Guanosine-2922-in-27S-pre-rRNA" "a guanosine²⁹²² in 27S pre-rRNA" [] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])3)"
"guanosine-34-tRNAs" "a guanosine³⁴ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"GUANOSINE-5DP-3DP" "ppGpp" ["guanosine tetraphosphate", "guanosine 5'-diphosphate,3'-diphosphate", "guanosine 3',5'-bispyrophosphate", "guanosine 3',5'-bis(diphosphate)", "guanosine 3'-diphosphate 5'-diphosphate", "magic spot", "guanosine-5',3'-tetraphosphate"] "C10H11N5O17P4" 597.115 -6 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(cnc2(c(=O)[nH]c(N)nc12)))[C@H](O)[C@H](OP([O-])(OP([O-])([O-])=O)=O)3)"
"GUANOSINE_TETRAPHOSPHATE" "guanosine tetraphosphate" [] "C10H12N5O17P4" 598.123 -5 "C(OP(=O)([O-])OP(=O)(OP([O-])(OP([O-])(=O)[O-])=O)[O-])[C@H]3(O[C@@H](n1(cnc2(c(=O)[nH]c(N)nc12)))[C@H](O)[C@H](O)3)"
"Guloses" "gulose" [] null null 0 null
"GXGG-Xyloglucans" "a GXGG xylogulcan" [] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)2)O[C@@H]4(O[C@H](CO[C@H]3(OC[C@@H](O)[C@H](O)[C@@H](O)3))[C@H]([C@H](O)[C@@H](O)4)O[C@@H]5(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](O)5))))"
"H-antigen" "an H antigen" ["an α-L-fucosyl-(1->2)-β-D-galactosyl-R", "a glycoprotein-α-L-fucosyl-(1,2)-β-D-galactose", "a 2-O-(6-deoxy-α-L-galactopyranosyl)-β-D-galactopyranosyl", "an α-L-fucosyl-1,2-β-D-galactoside", "an α-L-fucosyl-1,2-β-D-galactosyl-R"] null null 0 "C[C@@H]2(O[C@@H](O[C@H]1([C@H](O[R])O[C@H](CO)[C@H](O)[C@H](O)1))[C@@H](O)[C@@H]([C@H](O)2)O)"
"H2CO3" "carbonic acid" ["H₂CO₃"] "CH2O3" 62.025 0 "C(O)(=O)O"
"Halide-Anions" "a halide anion" ["a halide"] null null -1 "[X-]"
"Haloacetates" "a haloacetate" [] null null -1 "C(C([O-])=O)[X]"
"Haloalkanes" "a haloalkane" [] null null 0 null
"HCL" "HCl" ["hydrogen chloride", "hydrochloric acid"] "HCl" 36.461 0 "Cl"
"HCN" "hydrogen cyanide" ["cyanide", "hydrocyanic acid", "prussic acid"] "CHN" 27.026 0 "C#N"
"HCO3" "hydrogen carbonate" ["carbonate", "CO₃^-2", "CO₃^2-", "HCO₃^-", "HCO₃", "bicarbonate", "hydrogencarbonate"] "CHO3" 61.017 -1 "C([O-])(=O)O"
"HECT-Ubiquitin-carrier-protein-E3-L-cys" "a [HECT-type E3 ubiquitin transferase]-L-cysteine" [] null null 0 "C(=O)([a HECT-type E3 ubiquitin transferase])[C@@H](N[a HECT-type E3 ubiquitin transferase])CS"
"Hederagenin-Monoglucosides" "a hederagenin monoglucoside" [] null null 0 null
"Heme-b" "heme b" [] "C34H30N4O4Fe" 614.482 0 "C=Cc1(c(C)c5(\C=C6(C(/C)=C(CCC(=O)[O-])/C7(\C=c8(c(CCC(=O)[O-])c(C)c2(\n([Fe]4(n(c1\C=C3(C(/C)=C(C=C)/C(\C=2)=[N+]3/4))5)([N+]/6=7))8))))))"
"Heme-d1" "heme d₁" [] "C34H26N4O10Fe" 706.447 -4 "Cc7(c(CCC(=O)[O-])c3(n8([Fe-2]15([N+]4(\C(/C(=O)[C@](C)(CC([O-])=O)C(\C=c2(c(C)c(/C=C/C([O-])=O)c(\n12)=C\3))=4)=C/C6(/[C@](CC(=O)[O-])(C)C(=O)C(\[N+]/5=6)=C\c78))))))"
"Hemes" "a heme" [] null null 0 null
"HEME_A" "heme a" [] "C49H54N4O6Fe" 850.836 0 "C=CC5(\C7(/C=c8(c(C)c(CCC(=O)[O-])c1(\n([Fe]36([N+]2(\C(/C(/C=O)=C(CCC(=O)[O-])\C(/C=1)=2)=C/c4(c(C)c([C@@H](O)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)c(n34)\C=C(C(/C)=5)/[N+]\6=7))))8))))"
"HEME_C" "heme c" [] "C34H34N4O4S2Fe" 682.634 0 "CC3(\C6(\[N+]4(\[Fe]17([N+]5(\C(/C(\C)=C(C(\C=c2(c(C)c(CCC(=O)[O-])c(\n12)=C\C(\C(/CCC(=O)[O-])=3)=4))=5)/C(C)S)=C/c8(c(C(C)S)c(C)c(\C=6)n78))))))"
"HEME_D" "heme d" [] "C34H32N4O6Fe" 648.497 0 "C=CC3(\C8(\[N+]4(\[Fe]16([N+]5(\C(/[C@@]([C@@](C(\C=c2(c(c(c(\n12)=C\C(\C(/C)=3)=4)C=C)C))=5)(C)O)(CCC(=O)[O-])O)=C/c7(n6c(c(c7CCC(=O)[O-])C)\C=8))))))"
"Heme_I" "heme i" ["haem i"] "C49H55N4O6Fe" 852.852 0 "C=CC5(\C7(/C=c8(c(C)c(CCC(=O)[O-])c1(\n([Fe]36([N+]2(\C(/C(/CO)=C(CCC(=O)[O-])\C(/C=1)=2)=C/c4(c(C)c(C(O)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)c(n34)\C=C(C(/C)=5)/[N+]\6=7))))8))))"
"HEME_O" "heme o" [] "C49H56N4O5Fe" 836.852 0 "C=CC3(\C8(\[N+]4(\[Fe]16([N+]5(\C(/C(\CCC(=O)[O-])=C(C)\C(/C=c2(c(C)c([C@@H](O)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)c(\n12)=C\C(\C(/C)=3)=4))=5)=C/c7(n6c(c(C)c(CCC(=O)[O-])7)\C=8))))))"
"Hemicelluloses" "hemicellulose" [] null null 0 null
"Hemiterpenes" "a hemiterpene" [] null null 0 null
"Heparan" "heparosan-[core protein]" [] null null -4 "CC(=O)N[C@H]2([C@H](O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]1O))[C@H](O)2)O[C@H]3([C@H](O)[C@H]([C@@H](O[C@H](C(=O)[O-])3)O[C@H]%10([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]9([C@H](O)[C@@H](O)[C@H](O[C@H]4([C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H](CO)4)O[C@H]5([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])5)O[C@@H]8([C@@H](O)[C@H](O[C@@H]7([C@@H](O)[C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC6))O[C@H](CO)[C@H](O)7))O[C@H](CO)[C@H](O)8))))O[C@H](C(=O)[O-])9))O[C@H](CO)%10))O))"
"Heparan-Glc-N-3-6-trisulfate" "a [heparan sulfate] containing α-D-N-sulfoglucosamine 3,6-O-bissulfate" ["a heparin containing 3-O,6-O-disulfated, N-sulfated glucosamine", "a [heparan sulfate] containing 2-N,3,6-O-trisulfo-α-D-glucosamine"] null null -11 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]%10(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]6(O[C@@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]2O))[C@H](OS(=O)([O-])=O)[C@H]3NS(=O)([O-])=O))[C@H](O)[C@H]4O))[C@H](O)[C@@H](NS(=O)([O-])=O)5))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H](NS(=O)([O-])=O)7))[C@H](O)[C@@H](O)8))[C@@H](O)9)))[C@H](O)[C@@H](O)%10)"
"Heparan-GlcN-6-N-bisulfate" "a [heparan sulfate] containing 2-N,6-O-disulfo-α-D-glucosamine" ["a heparin containing 6-O-sulfate,N-sulfate glucosamine", "a [heparan sulfate] containing α-D-N-sulfoglucosamine 6-O-sulfate"] null null -10 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]%10(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]6(O[C@@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]2O))[C@H](O)[C@H]3NS(=O)([O-])=O))[C@H](O)[C@H]4O))[C@H](O)[C@@H](NS(=O)([O-])=O)5))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H](NS(=O)([O-])=O)7))[C@H](O)[C@@H](O)8))[C@@H](O)9)))[C@H](O)[C@@H](O)%10)"
"Heparan-glucuronate-terminal" "β-D-glucosyluronate-[heparan sulfate]" ["β-D-glucosyluronate-(1->4)-N-acetyl-α-D-glucosaminyl-[proteoglycan]", "β-D-glucosyluronate-(1->4)-N-acetyl-α-D-glucosaminyl-(1->4)-β-D-glucuronosyl-[proteoglycan]"] null null -1 "C[C@@H]1([C@H]([C@@H]([C@@H](C([O-])=O)O[C@@H]1O[heparan sulfate])O)O)"
"Heparan-NAc-Glc" "a [heparan sulfate]-N-acetyl-α-D-glucosamine" [] null null 0 "CC(=O)N[C@H]1([C@@H](O[R1])O[C@H](CO)[C@@H](O[R2])[C@H](O)1)"
"Heparan-NAc-Glc-6S" "[heparan sulfate]-α-N-acetyl-D-glucosamine 6-O-sulfate" ["a heparin N-acetyl-glucosamine 6-O-sulfate", "[heparan sulfate] 6-O-sulfate"] null null -1 "CC(=O)N[C@H]1([C@@H](O[R1])O[C@H](COS(=O)(=O)[O-])[C@@H](O[R2])[C@H](O)1)"
"Heparan-NAc-glucosaminide" "N-acetyl-α-D-glucosaminide-[heparan sulfate]" ["N-acetyl-α-D-glucosaminyl-(1->4)-β-D-glucuronosyl-(1->4)-N-acetyl-α-D-glucosaminyl-[proteoglycan]", "N-acetyl-α-D-glucosaminyl-(1->4)-β-D-glucosyluronate-[proteoglycan]", "N-acetyl-a-D-glucosaminide-[heparan sulfate]"] null null 0 "CC(N[C@@H]1([C@H]([C@@H]([C@@H](CO)O[C@@H]1O[heparan sulfate])O)O))=O"
"Heparan-Sulfate" "heparan sulfate" ["heparitin sulfate"] null null -4 "C([C@@H]1([C@H]([C@@H]([C@@H](NS([O-])(=O)=O)[C@H](O1)O[R2])O)O[C@H]2([C@@H]([C@H]([C@@H]([C@@H](C([O-])=O)O2)O[C@@H]3([C@H](NS([O-])(=O)=O)[C@H]([C@@H]([C@@H](CO)O3)O[C@H]4([C@@H]([C@H]([C@@H]([C@@H](C([O-])=O)O4)O[R1])O)O))O))O)O)))O"
"Heparan-sulfate-3-N-disulfate" "a [heparan sulfate] containing α-D-N-sulfoglucosamine 3-O-sulfate" ["a heparin containing 3-O-sulfated, N-sulfated glucosamine", "a [heparan sulfate] containing 2-N,3-O-disulfo-α-D-glucosamine"] null null -8 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]%10(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](CO)[C@@H](O[C@@H]6(O[C@@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]2O))[C@H](OS(=O)([O-])=O)[C@H]3NS(=O)([O-])=O))[C@H](O)[C@H]4O))[C@H](O)[C@@H](NS(=O)([O-])=O)5))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H](NS(=O)([O-])=O)7))[C@H](O)[C@@H](O)8))[C@@H](O)9)))[C@H](O)[C@@H](O)%10)"
"Heparan-sulfate-D-GlcNS" "a heparan sulfate containing α-D-N-sulfoglucosamine" ["a [heparan sulfate]-containing N-sulfoglucosamine", "a heparin containing α-D-N-sulfoglucosamine", "a [heparan sulfate] containing GlcNS"] null null -7 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]%10(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](CO)[C@@H](O[C@@H]6(O[C@@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]2O))[C@H](O)[C@H]3NS(=O)([O-])=O))[C@H](O)[C@H]4O))[C@H](O)[C@@H](NS(=O)([O-])=O)5))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H](NS(=O)([O-])=O)7))[C@H](O)[C@@H](O)8))[C@@H](O)9)))[C@H](O)[C@@H](O)%10)"
"Heparan-sulfate-D-glucosaminides" "α-D-glucosaminide-[heparan sulfate]" [] null null 0 "C([C@@H]1([C@H]([C@@H]([C@H]([C@H](O1)O[heparan sulfate])N)O)O))O"
"Heparan-sulfate-D-glucuronate" "a [heparan-sulfate]-β-D-glucuronate" [] null null -2 "C(O)[C@@H]1([C@@H](O[R1])[C@H](O)[C@@H](NS([O-])(=O)=O)[C@H](O1)O[C@H]2([C@@H]([C@H]([C@@H](O[C@H](C([O-])=O)2)O[R2])O)O))"
"Heparan-sulfate-GlcA2S" "a [heparan-sulfate]-2-O-sulfo-β-D-glucuronate" [] null null -3 "C(O)[C@@H]1([C@@H](O[R1])[C@H](O)[C@@H](NS([O-])(=O)=O)[C@H](O1)O[C@H]2([C@@H]([C@H]([C@@H](O[C@H](C([O-])=O)2)O[R2])OS(=O)(=O)[O-])O))"
"Heparan-sulfate-GlcN6S" "[heparan sulfate]-α-D-glucosamine 6-O-sulfate" ["a heparin glucosamine 6-O-sulfate", "[heparan sulfate] 6-O-sulfate"] null null -1 "C(OS(=O)(=O)[O-])[C@@H]1([C@@H](O[R2])[C@H](O)[C@@H](N)[C@@H](O[R1])O1)"
"Heparan-sulfate-L-IdoA-2S" "a [heparan-sulfate]-containing 2-O-sulfo-α-L-iduronate" [] null null -6 "CC(=O)N[C@@H]%10([C@@H](O)[C@H](O[C@@H]3(O[C@H](C(=O)[O-])[C@@H](O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]1OS(=O)([O-])=O))[C@H](O)[C@H]2NC(C)=O))[C@H](O)[C@H]3O))[C@@H](CO)O[C@H](O[C@H]9([C@H](O)[C@@H](OS(=O)([O-])=O)[C@H](O[C@H]4([C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H](CO)4)O[C@H]5([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])5)O[C@@H]8([C@@H](O)[C@H](O[C@@H]7([C@@H](O)[C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC6))O[C@H](CO)[C@H](O)7))O[C@H](CO)[C@H](O)8))))O[C@@H](C(=O)[O-])9))%10)"
"Heparan-sulfate-L-iduronate" "a [heparosan]-containing α-L-iduronate" [] null null -4 "CC(=O)N[C@H]2([C@H](O[C@H](CO)[C@@H](O[C@@H]1(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]1O))[C@H](O)2)O[C@H]3([C@H](O)[C@H]([C@@H](O[C@H](C(=O)[O-])3)O[C@H]%10([C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]9([C@H](O)[C@@H](O)[C@H](O[C@H]4([C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H](CO)4)O[C@H]5([C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)[O-])5)O[C@@H]8([C@@H](O)[C@H](O[C@@H]7([C@@H](O)[C@H](O[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@H](N[a protein])C(=O)[a protein])OC6))O[C@H](CO)[C@H](O)7))O[C@H](CO)[C@H](O)8))))O[C@@H](C(=O)[O-])9))O[C@H](CO)%10))O))"
"HEPARIN" "heparin" ["enoxaparin"] null null -8 "C(OS(=O)(=O)[O-])[C@H]1(O[C@H](O[R2])[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@H]2([C@H](OS([O-])(=O)=O)[C@H]([C@@H]([C@@H](C([O-])=O)O2)O[C@@H]3([C@H](NS(=O)(=O)[O-])[C@@H](O)[C@@H]([C@@H](COS(=O)(=O)[O-])O3)O[C@H]4([C@H](OS([O-])(=O)=O)[C@@H](O)[C@H](O[R1])[C@H](C([O-])=O)O4)))O))"
"HEPARIN-GLUCOSAMINE" "a deacetylated heparosan-[core protein]" ["a [heparan sulfate]-glucosamine"] null null -1 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]%10(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](CO)[C@@H](O[C@@H]6(O[C@@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](O)[C@H]2O))[C@H](O)[C@H]3[NH3+]))[C@H](O)[C@H]4O))[C@H](O)[C@@H]([NH3+])5))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H]([NH3+])7))[C@H](O)[C@@H](O)8))[C@@H](O)9)))[C@H](O)[C@@H](O)%10)"
"HEPARIN-GLUCOSAMINE-3-O-SULFATE" "a [heparan sulfate] containing α-D-glucosamine 3-sulfate" ["a heparin containing glucosamine 3-O-sulfate", "a [heparan sulfate] containing glucosamine 3-sulfate"] null null -5 "C(=O)([a protein])[C@@H](N[a protein])CO[C@@H]%10(OC[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@@H]([C@@H](O)1)O[C@@H]9(O[C@H](CO)[C@H](O)[C@H](O[C@@H]8(O[C@H](C(=O)[O-])[C@@H](O[C@H]7(O[C@H](CO)[C@@H](O[C@@H]6(O[C@@H](C(=O)[O-])[C@@H](O[C@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](C(=O)[O-])[C@@H](O[C@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@@H](C(=O)[O-])[C@@H](O[R])[C@H](OS(=O)([O-])=O)[C@H]2O))[C@H](O)[C@H]3[NH3+]))[C@H](O)[C@H]4O))[C@H](OS(=O)([O-])=O)[C@@H]([NH3+])5))[C@H](OS(=O)([O-])=O)[C@@H](O)6))[C@H](OS(=O)([O-])=O)[C@@H]([NH3+])7))[C@H](O)[C@@H](O)8))[C@@H](O)9)))[C@H](O)[C@@H](O)%10)"
"Heparin-NAcGlc-3S" "[heparin]-α-N-acetyl-D-glucosamine 3-O-sulfate" ["a heparin N-acetylglucosamine 3-O-sulfate"] null null -1 "CC(=O)N[C@H]1([C@@H](O[R1])O[C@H](CO)[C@@H](O[R2])[C@H](OS(=O)(=O)[O-])1)"
"Heparin-sulfo-NGlc" "[heparin]-α-N-sulfo-D-glucosamine" ["a heparin N-sulfoglucosamine"] null null -1 "C(O)[C@@H]1([C@@H](O[R2])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[R1])O1)"
"Heparin-sulfo-NGlc-3S" "[heparin]-α-N-sulfo-D-glucosamine 3-O-sulfate" ["a heparin N-sulfoglucosamine 3-O-sulfate"] null null -2 "C(O)[C@@H]1([C@@H](O[R2])[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](O[R1])O1)"
"Heparosan" "heparosan" ["heparan"] null null -2 "CC(=O)N[C@H]1([C@H](O[C@H](CO)[C@H]([C@@H]1O)O[C@H]2([C@@H]([C@H]([C@@H]([C@@H](C([O-])=O)O2)O[C@@H]3([C@H](NC(=O)C)[C@H]([C@@H]([C@@H](CO)O3)O[C@H]4([C@@H]([C@H]([C@@H]([C@@H](C([O-])=O)O4)O[R1])O)O))O))O)O))O[R2])"
"Heparosan-D-glucuronate" "a [heparosan]-β-D-glucuronate" [] null null -1 "CC(=O)N[C@H]1([C@H](O[C@H](CO)[C@@H](O[R1])[C@H](O)1)O[C@H]2([C@@H]([C@H]([C@@H](O[C@H](C([O-])=O)2)O[R2])O)O))"
"HEPES" "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" ["HEPES", "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid"] "C8H18N2O4S" 238.301 0 "C1(N(CC[NH+](C1)CCS([O-])(=O)=O)CCO)"
"HEPTA-ACYLATED-LIPID-A" "a hepta-acylated lipid A (E. coli)" ["a hepta-acyl lipid A", "lipid B (E. coli)", "palmitoylated lipid A"] "C110H204N2O26P2" 2032.767 -4 "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@H]2([C@H](NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)=O)[C@@H]([C@H](O2)CO)OP([O-])([O-])=O)))CCCCCCCCCCC"
"Heptoses" "a heptose" [] null null 0 null
"HEPTOSYL-KDO2-LIPID-IVA" "heptosyl-Kdo₂-lipid IV_A" ["Rd2-LPS"] "C91H160N2O43P2" 2032.2 -6 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)1)CO[C@@H]5(O[C@H](CO[C@@]4(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)2))[C@H](O[C@]3(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C3)C(=O)[O-])C4))[C@H]([C@@H]([C@H]5NC(=O)C[C@H](O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"Heteroarenes" "a heteroarene" [] null null 0 null
"Heteroatomic-Molecular-Entities" "a heteroatomic molecular entity" [] null null 0 null
"Heteroglycans" "heteroglycan" [] null null 0 null
"Hexadecenoates" "a hexadecenoate" [] null null 0 null
"HEXANAL" "1-hexanal" ["hexaldehyde"] "C6H12O" 100.16 0 "CCCCCC=O"
"HEXANOATE" "hexanoate" ["hexanoate (n-C6:0)", "hexanoic acid", "caproate", "caproic acid"] "C6H11O2" 115.152 -1 "CCCCCC([O-])=O"
"HEXANOYL-COA" "hexanoyl-CoA" ["hexanoyl-coenzyme A"] "C27H42N7O17P3S" 861.647 -4 "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Hexaric-Acids" "a hexaric acid" [] "C6H8O8" 208.124 -2 "C(=O)([O-])C(O)C(O)C(O)C(O)C(=O)[O-]"
"Hexasaccharides" "an hexasaccharide" [] null null 0 null
"Hexitols" "a hexitol" [] "C6H14O6" 182.173 0 "C(C(C(C(C(CO)O)O)O)O)O"
"Hexonic-Acids" "a hexonic acid" [] null null 0 null
"Hexosamines" "a hexosamine" [] "C6H13NO5" 179.172 0 "C(O)C1(C(O)C(O)C(N)C(O)O1)"
"Hexosaminides" "a hexosaminide" [] null null 0 "C(O)[C@@H]1(C(O)C(O)C(N)C(O[R])O1)"
"Hexose-1-Phosphate" "a hexose 1-phosphate" [] "C6H11O9P" 258.121 -2 "C(O)C1(OC(OP([O-])(=O)[O-])C(O)C(O)C(O)1)"
"HEXOSE-6-PHOSPHATES" "a hexose 6-phosphate" [] null null 0 null
"Hexose-phosphates" "a hexose phosphate" [] null null 0 null
"Hexoses" "a hexose" [] null null 0 null
"Hexuronates" "a hexuronate" ["a hexuronic acid"] "C6H9O7" 193.133 -1 "C(=O)C(O)C(O)C(O)C(O)C(=O)[O-]"
"HG+2" "Hg²⁺" ["Hg⁺⁺", "mercury ion", "mercury(II)", "Hg^II"] "Hg" 200.59 2 "[Hg+2]"
"HIF-alpha-subunit-3S-OH-ASN" "a [hypoxia inducible factor (HIF) α subunit]-(3S)-hydroxy-L-asparagine" [] null null 0 "C(N)(=O)[C@@H](O)[C@H](N[a hypoxia inducible factor (HIF) α subunit])C(=O)[a hypoxia inducible factor (HIF) α subunit]"
"HIF-alpha-subunit-4-OH-Proline" "a [hypoxia inducible factor (HIF) α subunit]-trans 4-hyroxy-L-proline" [] null null 0 "C1(N([a hypoxia inducible factor (HIF) α subunit])[C@H](C([a hypoxia inducible factor (HIF) α subunit])=O)CC(O)1)"
"HIF-alpha-subunit-L-asparagines" "a [hypoxia inducible factor (HIF) α subunit]-L-asparagine" [] null null 0 "C(N)(=O)C[C@H](N[a hypoxia inducible factor (HIF) α subunit])C(=O)[a hypoxia inducible factor (HIF) α subunit]"
"HIF-alpha-subunit-L-Proline" "a [hypoxia inducible factor (HIF) α subunit]-L-proline" [] null null 0 "C1(N([a hypoxia inducible factor (HIF) α subunit])[C@H](C([a hypoxia inducible factor (HIF) α subunit])=O)CC1)"
"High-Mannose-N-Glycans" "a high-mannose N-linked glycoprotein" ["a high-mannose glycan"] null null 0 "CC(N[C@H]3([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]2([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[R2])O[R1]))[C@@H](CO)O2)O))[C@H](O)3))=O"
"HIS" "L-histidine" ["glyoxaline-5-alanine", "α-amino-4-imidazoleproprionic acid", "(S)-α-amino-1H-imidazole-4-propanoic acid", "H", "histidine", "L-his"] "C6H9N3O2" 155.156 0 "c1([nH]cnc(C[C@@H](C(=O)[O-])[NH3+])1)"
"His-tRNA-2-O-MeAdenosine4" "a 2'-O-methyladenosine⁴ in tRNA^His" [] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a tRNA^His])[O-])[C@@H](COP(=O)([O-])O[a tRNA^His])O[C@@H](n1(c2(c(nc1)c(N)ncn2)))3)"
"His-tRNA-2-O-MeAdenosines" "a 2-O-methyladenosine in tRNA^His" ["tRNA^His containing 2-O-methyladenosine"] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a tRNA^His])[O-])[C@@H](COP(=O)([O-])O[a tRNA^His])O[C@@H](n1(c2(c(nc1)c(N)ncn2)))3)"
"His-tRNA-Adenosine4" "an adenosine⁴ in tRNA^His" [] null null -2 "C(OP(=O)([O-])O[a tRNA^His])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^His])[O-])3)"
"His-tRNA-Adenosines" "tRNA^His containing adenosine" [] null null -2 "C(OP(=O)([O-])O[a tRNA^His])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^His])[O-])3)"
"HISTAMINE" "histamine" ["peremin", "1H-Imidazole-4-ethanamine"] "C5H10N3" 112.154 1 "C([NH3+])Cc1(nc[nH]c1)"
"HISTIDINAL" "histidinal" ["L-histidinal"] "C6H10N3O" 140.164 1 "c1([nH]cnc1C[C@@H](C=O)[NH3+])"
"HISTIDINOL" "histidinol" ["histidol", "L-histidinol"] "C6H12N3O" 142.18 1 "c1([nH]cnc1C[C@@H](CO)[NH3+])"
"Histone-Acetyl-Lysine" "a [histone]-N⁶-acetyl-L-lysine" [] null null 0 "CC(=O)NCCCC[C@@H](C([a histone])=O)N[a histone]"
"Histone-L-arginines" "[histone]-L-arginine" [] null null 1 "C(NC([NH3+])=N)CC[C@H](N[a histone])C(=O)[a histone]"
"Histone-L-lysine" "a [histone]-L-lysine" ["histone-L-lysine"] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a histone])N[a histone]"
"Histone-N-o-methyl-arginines" "[histone]-N^ω-methyl-arginine" [] null null 0 "CNC(NCCC[C@H](N[a histone])C(=O)[a histone])=N"
"HMP" "4-amino-2-methyl-5-pyrimidinemethanol" ["hydroxymethylpyrimidine", "pyramine", "pyramin", "Toxopyrimidine", "HMP", "4-amino-2-methyl-5-hydroxymethylpyrimidine", "4-amino-5-hydroxymethyl-2-methylpyrimidine"] "C6H9N3O" 139.157 0 "Cc1(nc(c(cn1)CO)N)"
"Holo-Hydroxymethylbilane-Synthase" "a holo-[hydroxymethylbilane synthase]" [] null null -4 "c2(c(CCC(=O)[O-])c(CC([O-])=O)c(Cc1(c(CCC(=O)[O-])c(CC([O-])=O)c(CSC[C@@H](C(=O)[a hydroxymethylbilane synthase])N[a hydroxymethylbilane synthase])[nH]1))[nH]2)"
"HOMO-CYS" "L-homocysteine" ["homo-cys"] "C4H9NO2S" 135.181 0 "C(S)C[C@@H](C(=O)[O-])[NH3+]"
"HOMO-SER" "L-homoserine" ["homo-ser", "homoserine", "2-amino-4-hydroxybutanoic acid", "2-amino-4-hydroxybutanoate"] "C4H9NO3" 119.12 0 "C(O)C[C@H]([NH3+])C([O-])=O"
"HOMOARGININE" "L-homoarginine" [] "C7H17N4O2" 189.237 1 "C([C@H](CCCCNC(N)=[NH2+])[NH3+])(=O)[O-]"
"Homocyclic-Compounds" "a homocyclic compound" [] null null 0 null
"HOMOCYSTINE" "L,L-homocystine" [] "C8H16N2O4S2" 268.345 0 "C(C[C@@H](C([O-])=O)[NH3+])SSCC[C@@H](C([O-])=O)[NH3+]"
"Homopolycyclic-Compounds" "a homopolycyclic compound" [] null null 0 null
"Homopolymer-Macromolecules" "a homopolymer macromolecule" [] null null 0 null
"HOMOSERINE-LACTONE" "homoserine lactone" ["2-aminobutan-4-olide", "2(3H)-furanone, 3-aminodihydro-", "α-amino-γ-butyrolactone", "Hsl"] "C4H8NO2" 102.113 1 "C1(CC([NH3+])C(=O)O1)"
"Homoterpenoids" "a homoterpenoid" ["a homoterpene"] null null 0 null
"Hormones" "a hormone" [] null null 0 null
"HPODE" "an HpODE" ["a hydroperoxy-octadecadienoate"] null null 0 null
"Hpr-Histidine" "an [HPr]-L-histidine" [] null null 0 "C([C@H](Cc1(nc[nH]c1))N[a protein])([a protein])=O"
"Hpr-pi-phospho-L-histidines" "an [HPr protein]-N^π-phospho-L-histidine" [] null null -2 "C([C@H](Cc1(n(P([O-])(=O)[O-])cnc1))N[a protein])([a protein])=O"
"HS" "hydrogen sulfide" ["sulfide", "H₂S"] "H2S" 34.076 0 "S"
"HSCN" "thiocyanate" ["thiocyanic acid", "rhodanide"] "CNS" 58.078 -1 "C(#N)[S-]"
"HSO3" "hydrogensulfite" ["bisulfite", "HSO₃^-", "HSO₃"] "HO3S" 81.066 -1 "OS(=O)[O-]"
"Hyaluronan" "hyaluronan" ["hyaluronic acid", "hyaluronate"] null null -2 "CC(=O)N[C@H]4([C@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](O[C@@H]2([C@@H](NC(C)=O)[C@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O[R2])O[C@H](C([O-])=O)1))O[C@H](CO)[C@@H](O)2))O[C@H](C([O-])=O)3))O[C@H](CO)[C@@H](O)[C@@H]4O[R1])"
"Hyaluronan-glucuronate-terminal" "β-D-glucuronosyl-[hyaluronan]" ["β-D-glucuronosyl-(1->3)-N-acetyl-α-D-glucosaminyl-[hyaluronan]", "β-D-glucuronosyl-(1->3)-N-acetyl-α-D-glucosaminyl-(1->4)-β-D-glucuronosyl-[hyaluronan]"] null null -1 "C[C@@H]1([C@H]([C@@H]([C@@H](C(=O)[O-])O[C@@H]1O[hyaluronan])O)O)"
"Hyaluronan-NAc-glucosaminide" "N-acetyl-α-D-glucosaminyl-[hyaluronan]" ["N-acetyl-α-D-glucosaminyl-(1->4)-β-D-glucuronosyl-[hyaluronan]", "N-acetyl-a-D-glucosaminide-[hyaluronan]"] null null 0 "CC(=O)N[C@H]1([C@@H](O[hyaluronan])O[C@H](CO)[C@@H](O)[C@H](O)1)"
"Hydrazides" "a hydrazide" [] null null 0 null
"HYDRAZINE" "hydrazine" [] "H4N2" 32.045 0 "NN"
"Hydrazines" "a hydrazine" [] null null 0 null
"Hydrocarbons" "a hydrocarbon" [] null null 0 null
"HYDROGEN-MOLECULE" "H₂" ["hydrogen", "hydrogen molecule", "dihydrogen"] "H2" 2.016 0 "[H]"
"HYDROGEN-PEROXIDE" "hydrogen peroxide" ["hydroperoxide", "perhydrol", "H₂O₂"] "H2O2" 34.015 0 "OO"
"HYDROLYZED-TANNIN" "a hydrolyzable tannin" [] null null 0 null
"Hydroperoxy-Fatty-Acids" "a hydroperoxy fatty acid" [] null null 0 null
"Hydroperoxy-icosatetraenoates" "an HpETE" ["a hydroperoxy icosatetraenoate"] null null 0 null
"Hydroperoxy-octadecatrienoates" "an HpOTre" ["an HpOT", "a hydroperoxy octadecatrienoate", "HpOT"] null null 0 null
"Hydrophilic-Solute-Or-Ion-LT-600Da" "hydrophilic solute or ion < 600 Da" [] null null 0 null
"Hydrophobic-amino-acid-esters" "an ester of hydrophobic-amino acids" [] null null 0 null
"HYDROQUINONE" "hydroquinone" ["1,4-benzenediol", "benzene-1,4-diol"] "C6H6O2" 110.112 0 "c1(cc(O)ccc(O)1)"
"HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE" "arbutin" ["hydroquinone-O-β-D-glucopyranoside", "p-hydroxyphenyl β-D-glucopyranoside", "Ursin", "Uvasol", "p-hydroxyphenyl β-D-glucoside"] "C12H16O7" 272.254 0 "c1(cc(ccc(O)1)O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))"
"Hydroxamate-siderophores" "a hydroxamate siderophore" [] null null 0 null
"Hydroxamates" "a hydroxamate" ["a hydroxamic acid"] null null 0 "C(=O)(NO)[R]"
"Hydroxides" "a hydroxide" [] null null 0 null
"HYDROXY-ACYL-COA" "a hydroxyacyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[R])COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Hydroxy-Amino-Acids" "a hydroxylated amino acid" ["a hydroxy amino acid"] null null 0 null
"Hydroxy-Butyrates" "2-hydroxybutanoate" ["α-hydroxybutyrate", "a 2-hydroxybutyrate", "2-hydroxybutanoic acid", "α-hydroxybutyric acid", "2-hydroxybutyric acid"] "C4H7O3" 103.097 -1 "CCC(O)C(=O)[O-]"
"Hydroxy-carboxylates" "a hydroxylated carboxylate" ["a hydroxylated carboxylic acid"] null null 0 null
"Hydroxy-D-Amino-Acids" "a hydroxy-D-amino acid" [] null null 0 null
"Hydroxy-fatty-acid-derivs" "a hydroxylated fatty acid derivative" [] null null 0 null
"Hydroxy-fatty-acids" "a hydroxylated fatty acid" [] null null 0 null
"Hydroxy-L-Amino-Acids" "a hydroxy-L-amino acid" [] null null 0 null
"HYDROXY-METHYL-BUTENYL-DIP" "(E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate" ["(E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate", "HMBDP", "1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate"] "C5H9O8P2" 259.069 -3 "CC(/CO)=C\COP(OP([O-])(=O)[O-])(=O)[O-]"
"Hydroxy-phthioceranyl-CoA" "a (hydroxy)phthioceranyl-CoA" [] null null -4 "C(C[C@@H]([R3])[C@H]([R2])[C@@H]([R1])[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R4]"
"Hydroxyanthraquinones" "a hydroxyanthraquinone" [] null null 0 null
"Hydroxybenzoates" "a hydroxybenzoate" [] null null 0 null
"Hydroxyflavones" "a hydroxyflavone" [] null null 0 null
"Hydroxyflavonones" "a hydroxyflavonone" [] null null 0 null
"Hydroxyketones" "a hydroxyketone" [] null null 0 null
"HYDROXYL-GROUP" "a hydroxyl group" [] null null 0 "O[R]"
"HYDROXYLAMINE" "hydroxylamine" ["NH2OH"] "H3NO" 33.03 0 "NO"
"Hydroxylaminoaromatic-Compounds" "a hydroxylaminoaromatic compound" [] null null 0 null
"HYDROXYMALONATE" "2-hydroxymalonate" ["tartronate", "hydroxymalonate", "tartronic acid"] "C3H2O5" 118.046 -2 "C([O-])(=O)C(O)C([O-])=O"
"HYDROXYMETHYLBILANE" "preuroporphyrinogen" ["hydroxymethylbilane"] "C40H38N4O17" 846.757 -8 "C(O)c1([nH]c(c(CCC(=O)[O-])c(CC(=O)[O-])1)Cc2(c(CC(=O)[O-])c(CCC(=O)[O-])c([nH]2)Cc4(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc3(c(CC([O-])=O)c(CCC(=O)[O-])c[nH]3))[nH]4)))"
"Hydroxymethylbilane-Synthase-ES" "a holo [hydroxymethylbilane synthase] ES intermediate" [] null null -6 "c3(c(CCC(=O)[O-])c(CC([O-])=O)c(Cc2(c(CCC(=O)[O-])c(CC([O-])=O)c(Cc1(c(CCC(=O)[O-])c(CC([O-])=O)c(CSC[C@@H](C(=O)[a hydroxymethylbilane synthase])N[a hydroxymethylbilane synthase])[nH]1))[nH]2))[nH]3)"
"Hydroxymethylbilane-Synthase-ES2" "a [hydroxymethylbilane synthase] ES₂ intermediate" [] null null -8 "C(=O)([a hydroxymethylbilane synthase])[C@@H](N[a hydroxymethylbilane synthase])CSCc4([nH]c(Cc3(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc2(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc1(c(CC([O-])=O)c(CCC(=O)[O-])c[nH]1))[nH]2))[nH]3))c(CCC(=O)[O-])c(CC([O-])=O)4)"
"Hydroxymethylbilane-Synthase-ES3" "a [hydroxymethylbilane synthase] ES₃ intermediate" [] null null -10 "C(=O)([a hydroxymethylbilane synthase])[C@@H](N[a hydroxymethylbilane synthase])CSCc5([nH]c(Cc4(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc3(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc2(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc1(c(CC([O-])=O)c(CCC(=O)[O-])c[nH]1))[nH]2))[nH]3))[nH]4))c(CCC(=O)[O-])c(CC([O-])=O)5)"
"Hydroxymethylbilane-Synthase-ES4" "a [hydroxymethylbilane synthase] ES₄ intermediate" [] null null -12 "C(=O)([a hydroxymethylbilane synthase])[C@@H](N[a hydroxymethylbilane synthase])CSCc6([nH]c(Cc5(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc4(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc3(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc2(c(CC([O-])=O)c(CCC(=O)[O-])c(Cc1(c(CC([O-])=O)c(CCC(=O)[O-])c[nH]1))[nH]2))[nH]3))[nH]4))[nH]5))c(CCC(=O)[O-])c(CC([O-])=O)6)"
"HYDROXYMETHYLCEPH-3-EM-4-CARBOXYLATE" "a 3-hydroxymethyl ceph-3-em-4-carboxylate" [] null null -1 "C2(S[C@H]1(N(C(=O)[C@](NC([R1])=O)([R2])1)C(/C(=O)[O-])=C(CO)/2))"
"HYDROXYNAPHTHOQUINONE" "juglone" ["5-hydroxy-1,4-naphthoquinone"] "C10H6O3" 174.156 0 "c2(cc(c1(c(=O)ccc(c1c2)=O))O)"
"Hydroxyphthioceranic-Acids" "a hydroxyphthioceranate" ["a hydroxyphthioceranic acid"] null null -1 "C(C[C@@H]([R3])[C@H]([R2])[C@@H]([R1])[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O)[R4]"
"Hydroxyphthioceranyl-CoA" "a hydroxyphthioceranyl-CoA" [] null null -4 "C(C[C@@H]([R3])[C@H]([R2])[C@@H]([R1])[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R4]"
"HYDROXYPROPANAL" "3-hydroxypropanal" ["hydroxypropionaldehyde", "3-hydroxypropionaldehyde", "β-hydroxypropionaldehyde", "reuterin"] "C3H6O2" 74.079 0 "C(C=O)CO"
"HYDROXYPYRIDINE-N-OXIDE" "hydroxypyridine N-oxide" ["3-pyridinol-1-oxide", "3-hydroxypyridine-N-oxide", "3-hydroxypyridine 1-oxide", "3-pyridinol N-oxide"] "C5H5NO2" 111.1 0 "c1(c([O-])ccc[n+](O)1)"
"Hydroxysteroids" "a hydroxysteroid" [] null null 0 null
"HYDRPHENYLAC-CPD" "(4-hydroxyphenyl)acetaldehyde" ["HPAL"] "C8H8O2" 136.15 0 "C(=O)Cc1(ccc(O)cc1)"
"HYPOTAURINE" "hypotaurine" [] "C2H7NO2S" 109.143 0 "C([NH3+])CS([O-])=O"
"HYPOXANTHINE" "hypoxanthine" [] "C5H4N4O" 136.113 0 "c1([nH]c2(c(n1)nc[nH]c(=O)2))"
"Hypoxanthine-37-In-tRNA-Alanines" "a hypoxanthine³⁷ in tRNA^ala" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Ala])[C@H]3(O[C@@H](N1(C2(\C(\N=C/1)C(=O)\N=C/N=2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^Ala])[O-])3)"
"Hypoxanthine-In-Double-Stranded-RNAs" "a hypoxanthine in double-stranded RNA" [] null null -2 "C(OP(=O)([O-])O[a double-stranded RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](OP(=O)(O[a double-stranded RNA])[O-])3)"
"Hypoxanthine-In-tRNAs-34s" "a hypoxanthine ³⁴ in tRNAs" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"Hypoxanthine-Nucleotides" "a hypoxanthine nucelotide" [] null null 0 null
"Ibuprofen" "ibuprofen" ["(4-isobutylphenyl)-α-methylacetate", "Motrin", "α-(4-isobutylphenyl)propionate", "2-(4-isobutylphenyl)propanoate", "α-methyl-4-(2-methylpropyl)benzeneacetate", "Advil", "Nurofen", "Nuprin"] "C13H17O2" 205.276 -1 "CC(C)Cc1(ccc(C(C)C([O-])=O)cc1)"
"Icosanoids" "an icosanoid" ["an eicosanoid"] null null 0 null
"Idose" "idose" [] null null 0 null
"IDP" "IDP" ["riboxin", "inosine diphosphate"] "C10H11N4O11P2" 425.165 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](O)3)"
"Iduronate" "iduronate" ["iduronic acid"] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"III2-a-Fucosyllactotetraosylceramides" "a III²-α-fucosyllactotetraosylceramide" ["α-L-fucosyl-(1→2)-β-D-galactosyl-(1,3)-N-acetyl-β-D-glucosaminyl-(1,3)-β-D- galactosyl-(1,4)-β-D-glucosyl-(1,1)-ceramide", "β-D-galactosyl-1,3-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-β-D-glucosyl-(1↔1)-ceramide", "β-D-galactosyl-(1,3)-N-acetyl-β-D-glucosaminyl-(1,3)-β-D-galactosyl-(1,4)-β-D-glucosyl-(1,1)-ceramide"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]4(O[C@H](CO)[C@H]([C@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O[C@H]2(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)2))3))[C@@H](NC(C)=O)4)O))[C@@H](O)5)))NC(=O)[R]"
"ILE" "L-isoleucine" ["I", "iso-leucine", "L-ile"] "C6H13NO2" 131.174 0 "CC[C@H](C)[C@H]([NH3+])C(=O)[O-]"
"IMIDAZOLE-ACETOL-P" "3-(imidazol-4-yl)-2-oxopropyl phosphate" ["imidazole acetol-P", "imidazole acetol-phosphate"] "C6H7N2O5P" 218.105 -2 "c1([nH]cnc1CC(COP([O-])(=O)[O-])=O)"
"IMIDAZOLE-LACTATE" "3-(imidazol-5-yl)lactate" ["(S)-3-(imidazol-5-yl)-lactate", "imidazol-5-yl-lactate", "imidazole-lactate"] "C6H7N2O3" 155.133 -1 "c1(c(CC(O)C([O-])=O)[nH]cn1)"
"IMIDAZOLE-PYRUVATE" "3-(imidazol-5-yl)pyruvate" ["imidazole-pyruvate", "imidazol-5-yl-pyruvate"] "C6H5N2O3" 153.117 -1 "c1([nH]cnc(CC(=O)C(=O)[O-])1)"
"IMIDAZOLE-RING" "1H-imidazole" ["1,3-diaza-2,4-cyclopentadiene", "1,3-diazole", "glyoxaline", "N,N'-1,2-ethenediylmethanimidamide", "N,N'-vinyleneformamidine", "pyrro[b]monazole", "imidazole"] "C3H4N2" 68.078 0 "c1(nc[nH]c1)"
"Imidazoles" "an imidazole" [] null null 0 null
"Imidazolidines" "an imidazolidine" [] "C3H8N2" 72.11 0 "C1(NCNC1)"
"Imidazopyrimidines" "an imidazopyrimidine" [] null null 0 null
"Imides" "an imide" [] null null 0 "C(=O)([R1])N([R2])C(=O)[R3]"
"Imines" "an imine" [] null null 0 "C([R3])([R1])=N[R2]"
"IMINO-GROUP" "an imino group" [] null null 1 "[R]=[NH2+]"
"IMINOASPARTATE" "2-iminosuccinate" ["2-iminobutanedioate", "α-iminosuccinate", "iminoaspartate"] "C4H3NO4" 129.072 -2 "C(=O)([O-])CC(C(=O)[O-])=N"
"Immunoglobulin-G-Glycopeptides" "an immunoglobulin G glycopeptide" [] null null 0 null
"Immunoglobulin-G-Glycopeptides-fragments" "fragments of immunoglobuline G glycopeptide" [] null null 0 null
"IMP" "IMP" ["5'-IMP", "ribosylhypoxanthine monophosphate", "inosinate", "inosine monophosphate", "inosine 5'-monophosphate", "inosine 5'-phosphate", "5'-inosinate", "5'-inosinic acid", "5'-inosine monophosphate", "hypoxanthin ribotide"] "C10H11N4O8P" 346.193 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](O)3)"
"IN-CHAIN-HYDROXY-FATTY-ACID" "an in-chain hydroxy fatty acid" ["a mid-chain hydroxy fatty acid"] null null 0 null
"In-Situ-Cofactors" "a cofactor that is synthesized in situ" [] null null 0 null
"INDOLE" "indole" [] "C8H7N" 117.15 0 "c2(ccc1(c(cc[nH]1)c2))"
"INDOLE-3-ACETYL-POLYPEPTIDE" "an indole-3-acetyl-polypeptide" [] null null 0 null
"INDOLE-3-GLYCEROL-P" "(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate" ["C¹-(3-Indolyl)-glycerol 3-phosphate", "indole-3-glycerol-P", "1-(indol-3-yl)glycerol-3-P", "1-(indol-3-yl)glycerol 3-phosphate", "indoleglycerol phosphate", "indole-3-glycerol phosphate"] "C11H12NO6P" 285.193 -2 "c2(c(c1(ccccc1[nH]2))[C@@H]([C@@H](COP([O-])(=O)[O-])O)O)"
"Indole-Containing-Compounds" "an indole-containing compound" [] null null 0 null
"Indole-Derivatives" "an indole derivative" [] null null 0 null
"Indole-Phytoalexins" "an indole-phytoalexin" [] null null 0 null
"Indoles" "an indole" [] null null 0 null
"INDOLE_LACTATE" "indole-3-lactate" ["indole lactate", "(indol-3-yl)lactate", "indolelactic acid", "indolelactate", "Indole-3-lactic acid"] "C11H10NO3" 204.205 -1 "c1(ccc2(c(c1)c(CC(O)C(=O)[O-])c[nH]2))"
"INDOLE_PYRUVATE" "(indol-3-yl)pyruvate" ["indole-pyr", "indolepyruvic acid", "indole-3-pyruvate", "indolepyruvate", "3-(indol-3-yl)pyruvate", "3-indole-2-oxopropanoate", "IPA", "indole-3-pyruvic acid"] "C11H8NO3" 202.189 -1 "C([O-])(=O)C(=O)Cc1(c[nH]c2(ccccc12))"
"Indolocarbazoles" "an indolocarbazole alkaloid" [] null null 0 null
"Inorganic-Anions" "an inorganic anion" [] null null 0 null
"Inorganic-Cations" "an inorganic cation" [] null null 0 null
"Inorganic-Compounds" "an inorganic compound" [] null null 0 null
"Inorganic-Ions" "an inorganic ion" [] null null 0 null
"Inorganic-Minerals" "an inorganic mineral" [] null null 0 null
"Inorganic-Phosphorus-Ions" "an inorganic phosphorus-containing ion" [] null null 0 null
"Inorganic-Salts" "an inorganic salt" [] null null 0 null
"INOSINE" "inosine" ["hypoxanthine-ribose", "iso-prinosine", "riboxine", "hypoxanthine riboside"] "C10H12N4O5" 268.229 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](O)3)"
"Inositol-Phosphates" "an inositol phosphate" [] "C6H11O9P" 258.121 -2 "C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O"
"Inositol-Phosphoceramides" "an inositol-phosphoceramide" ["an inositol-p-ceramide"] null null -1 "[C@H]([R1])(O)[C@@H](NC([R2])=O)COP(O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1))(=O)[O-]"
"Inositol-PhosphoManIno-PhosphoCera" "an inositol phosphomannosylinositol phosphoceramide" [] null null -2 "C(OP(O[C@@H]3([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC2(O[C@H](COP(O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1))(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)2))3))(=O)[O-])[C@H](NC([R2])=O)[C@H](O)[R1]"
"Inositolphosphoryl-Ceramides" "an inositol phosphodihydroceramide" [] null null -1 "CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1))NC(=O)[R])O"
"Inositols" "an inositol" ["1,2,3,4,5,6-cyclohexanehexol"] "C6H12O6" 180.157 0 "C1(O)(C(O)C(O)C(O)C(O)C(O)1)"
"INSECT-HORMONES" "an insect hormone" [] null null 0 null
"Insertion-Sequences" "an insertion sequence" [] null null 0 null
"Intracellular-Sulfur" "intracellular S⁰" [] "S" 34.076 0 "[S]"
"Inulin" "an inulin" ["a [1-β-D-fructofuranosyl-(2->1)_n]-α-D-glucopyranoside", "a (2,1-β-D-fructan)"] null null 0 "C(O)[C@H]8(O[C@H](O[C@]7(CO[C@]6(CO[C@]5(CO[C@]4(CO[C@]3(CO[C@]2(CO[C@]1(CO[R])(O[C@H](CO)[C@@H](O)[C@H](O)1))(O[C@H](CO)[C@@H](O)[C@H](O)2))(O[C@H](CO)[C@@H](O)[C@H](O)3))(O[C@H](CO)[C@@H](O)[C@H](O)4))(O[C@H](CO)[C@@H](O)[C@H](O)5))(O[C@H](CO)[C@@H](O)[C@H](O)6))(O[C@H](CO)[C@@H](O)[C@H](O)7))[C@H](O)[C@@H](O)[C@H](O)8)"
"Iodides" "an iodo organic compound" [] null null 0 "I[R]"
"IODOACETAMIDE" "iodoacetamide" ["iodoacetoamide", "2-iodoacetamide", "acetamide, 2-iodo-", "monoiodoacetamide", "surauto", "N-(3-methoxy-4-butoxybenzyl)thiobarbituric acid"] "C2H4NOI" 184.964 0 "C(I)C(N)=O"
"IODOACETATE" "iodoacetate" ["2-iodoacetate", "monoiodoacetate"] "C2H2O2I" 184.941 -1 "C(I)C(=O)[O-]"
"Iodoalkanes" "an iodoalkane" [] null null 0 null
"Iodoaromtic-Compounds" "an iodoaromatic compound" [] null null 0 null
"Ions" "an ion" [] null null 0 null
"iota-Carrageenan" "ι-carrageenose" ["ι-carrageenan"] null null -4 "C(O)[C@H]6(O[C@@H](O[C@@H]5([C@@H]4(OC[C@H](O[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H]1(OC[C@H](O[C@H](O[R2])[C@H](OS([O-])(=O)=O)1)2)))O[C@H](CO)[C@H](OS(=O)(=O)[O-])3))[C@H](OS([O-])(=O)=O)4)5)))[C@H](O)[C@@H](O[R1])[C@@H](OS(=O)(=O)[O-])6)"
"IPC" "(4R)-4-hydroxy-N-[(2R)-2-hydroxy-very-long-chain-acyl]-1-O-[(1D-myo-inositol-1-O-yl)hydroxyphosphoryl]sphinganine" ["VLC IPC", "a very-long-chain inositol-P-α-hydroxyphytoceramide", "a very-long-chain inositol phospho-α-hydroxyphytoceramide", "a very-long-chain inositol phospho-(2'R)-2'-hydroxyphytoceramide"] null null -1 "C(CCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))[C@H](O)[C@H](O)CCCCCCCCCCCCCC[R1])[R2]"
"IPRONIAZID" "iproniazid" [] "C9H13N3O" 179.221 0 "CC(C)NNC(=O)c1(ccncc1)"
"Iron-Cations" "Iron" [] null null 0 null
"IS30-Insertion-Sequences" "an insertion sequence element IS30" [] null null 0 null
"IS30-with-Integrated-Transposon" "an insertion sequence IS30 with integrated transposon" [] null null 0 null
"Iso-Alpha-Bitter-Acids" "an iso-α bitter acid" [] null null -1 "CC(C)=CCC1([C@@](C(=O)CC=C(C)C)(O)C([O-])=C(C(=O)1)C([R])=O)"
"Iso-dihydrocarvones" "an isodihydrocarvone" [] "C10H16O" 152.236 0 "C=C(C)C1(CCC(C)C(=O)C1)"
"Iso-fatty-acids" "an iso-fatty acid" [] null null -1 "CC(C)[R]C(=O)[O-]"
"ISOBUTANOL" "isobutanol" ["2-methyl-1-propanol", "1-hydroxymethylpropane", "2-methylpropanol", "isobutyl alcohol"] "C4H10O" 74.122 0 "CC(C)CO"
"ISOBUTYRYL-COA" "isobutanoyl-CoA" ["2-methylpropanoyl-CoA", "isobutyryl-coenzyme A", "2-methylpropionyl-CoA", "S-(2-methylpropanoyl)-CoA", "isobutyryl-CoA"] "C25H38N7O17P3S" 833.593 -4 "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP([O-])(OC[C@@H]1([C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))=O)([O-])=O"
"ISOCHORISMATE" "isochorismate" ["Isochorismic acid"] "C10H8O6" 224.17 -2 "C=C(C(=O)[O-])O[C@H]1(\C=C/C=C([C@@H]1O)/C([O-])=O)"
"Isocitrate" "isocitrate" ["isocitric acid"] "C6H5O7" 189.101 -3 "C(=O)(C(CC([O-])=O)C(O)C([O-])=O)[O-]"
"Isoflavone-7-O-B-D-glucosides" "an isoflavone-7-O-β-D-glucoside" ["Isoflavone-7-O-β-D-glucosides"] null null 0 "C(O)[C@@H]4([C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc3(c([R])c([R5])c2(c(OC(/[R])=C(c1(c([R4])c([R3])c([R2])c([R1])c([R])1))/C(=O)2)c([R])3)))O4)"
"Isoflavone-Beta-D-Glucosides" "an isoflavone β-D-glucoside" [] null null 0 null
"Isoflavone-Glycosides" "an isoflavone glycoside" ["a glycosyloxyisoflavone"] null null 0 null
"Isoflavones" "an isoflavone" ["Isoflavones"] null null 0 "c3([R2])(c([R3])c([R4])c(C1(\C(=O)c2(c(OC(/[R9])=1)c([R8])c([R7])c([R6])c([R5])2)))c([R10])c([R1])3)"
"Isoflavonoids" "an isoflavonoid" ["an isoflavanoid"] null null 0 null
"Isolichenin" "isolichenan" ["isolichenin"] null null 0 null
"Isomaltooligosaccharides" "an isomaltooligosaccharide" ["a (1→6)-α-D-glucooligosaccharide"] null null 0 null
"Isomaltose" "isomaltose" ["brachiose", "α-D-glucopyranosyl-(1→6)-D-glucopyranose", "6-O-α-D-glucopyranosyl-D-glucopyranose"] "C12H22O11" 342.299 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]2(OC([C@@H]([C@H]([C@@H]2O)O)O)O)))O"
"ISONIAZIDE" "isoniazid" ["isoniazide", "isonicotinate hydrazide", "isonicotinic acid hydrazide", "isonicotinylhydrazide", "INH"] "C6H7N3O" 137.141 0 "c1(cc(ccn1)C(=O)NN)"
"Isoprenoid-Derivatives" "an isoprenoid derivative" [] null null 0 null
"Isoprenoid-diphosphates" "an isoprenoid diphosphate" [] null null -3 "O([an isoprenoid])P([O-])(OP(=O)([O-])[O-])=O"
"Isoprenoid-Phosphates" "an isoprenoid phosphate" [] null null -2 "O([an isoprenoid])P(=O)([O-])[O-]"
"Isoquinoline-Alkaloids" "an isoquinoline alkaloid" [] null null 0 null
"ISOTHIOCYANATES" "an isothiocyanate" [] null null 0 "C(=N[R])=S"
"ISOVALERATE" "3-methylbutanoate" ["isovalerate", "3-methylbutyrate"] "C5H9O2" 101.125 -1 "CC(C)CC(=O)[O-]"
"ISOVALERYL-COA" "3-methylbutanoyl-CoA" ["3-methylbutyryl-CoA", "isovaleryl-CoA", "isovaleryl-coenzyme A", "iso-valeryl-CoA"] "C26H40N7O17P3S" 847.62 -4 "CC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])C"
"ITACONATE" "itaconate" ["propylenedicarboxylic acid", "methylenebutanedioic acid", "2-propene-1,2-dicarboxylic acid", "methylenesuccinic acid", "itaconic acid", "2-methylsuccinate"] "C5H4O4" 128.084 -2 "C=C(C(=O)[O-])CC([O-])=O"
"ITP" "ITP" ["inosine triphosphate", "inosine 5'-triphosphate"] "C10H11N4O14P3" 504.137 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](O)3)"
"Jadomycin-A" "jadomycin A" [] "C24H21NO6" 419.433 0 "CC[C@H](C)[C@H]1(C(=O)OC3(N1c4(c(c2(c(O)cc(C)cc23))c(=O)c5(c(c(=O)4)c(O)ccc5))))"
"Jadomycin-B" "jadomycin B" [] "C30H31NO9" 549.576 0 "CC[C@H](C)[C@H]1(C(=O)OC3(N1c4(c(c2(c(O)cc(C)cc23))c(=O)c6(c(c(=O)4)c(O[C@H]5(C[C@@H](O)[C@@H](O)[C@H](C)O5))ccc6))))"
"Jasmonates" "a jasmonate or derivative" [] null null -1 "C([R])\C=C/CC1(C(=O)CCC1CC([O-])=O)"
"Jasmonic-Acids" "a jasmonate" ["a jasmonic acid", "a JA"] "C12H17O3" 209.264 -1 "CC\C=C/CC1(C(=O)CCC1CC([O-])=O)"
"Jasmonoyl-ACCs" "a jasmonoyl-1-aminocyclopropane-1 carboxylate" ["a jasmonyl-1-aminocyclopropane-1 carboxylic acid", "a JA-ACC", "a jasmonate-ACC", "a jasmonyl-1-aminocyclopropanecarboxylate", "a jasmonyl-1-aminocyclopropane-1 carboxylate"] "C16H22NO4" 292.354 -1 "CC\C=C/CC1(C(=O)CCC1CC(NC2(CC2)C([O-])=O)=O)"
"Jasmonoyl-Amino-Acid-Conjugates" "a jasmonoyl-L-amino acid" [] null null -1 "CC\C=C/CC1(C(=O)CCC1CC(N[C@@H]([R])C([O-])=O)=O)"
"Jasmonoyl-Glutamines" "a jasmonoyl-glutamine" ["a JA-Gln", "a jasmonate-glutamine", "a jasmonic acid-glutamine", "a jasmonic acid-glutamine conjugate", "a jasmonyl-glutamine"] "C17H25N2O5" 337.395 -1 "CC\C=C/CC1(C(=O)CCC1CC(N[C@@H](CCC(N)=O)C([O-])=O)=O)"
"Jasmonoyl-Isoleucines" "a jasmonoyl-L-isoleucine" ["a JA-Ile", "a jasmonate-isoleucine", "a jasmonic acid-isoleucine", "a jasmonic acid-isoleucine conjugate", "a jasmonyl isoleucine"] "C18H28NO4" 322.423 -1 "CC\C=C/CC1(C(=O)CCC1CC(N[C@@H]([C@@H](C)CC)C([O-])=O)=O)"
"Jasmonoyl-Leucines" "a jasmonoyl-L-leucine" ["a JA-Leu", "a jasmonate-leucine", "a jasmonic acid-leucine", "a jasmonic acid-leucine conjugate", "a jasmonyl-leucine"] "C18H28NO4" 322.423 -1 "CC\C=C/CC1(C(=O)CCC1CC(N[C@@H](CC(C)C)C([O-])=O)=O)"
"Jasmonoyl-Phenylalanines" "a jasmonoyl-L-phenylalanine" ["a phenylalanine-jasmonate conjugate", "a JA-Phe", "a jasmonate-phenylalanine", "a jasmonic acid-phenylalanine", "a jasmonic acid-phenylalanine conjugate", "a jasmonyl-phenylalanine"] "C21H26NO4" 356.441 -1 "CC\C=C/CC1(C(=O)CCC1CC(N[C@@H](Cc2(ccccc2))C([O-])=O)=O)"
"Jasmonoyl-Valines" "a jasmonoyl-L-valine" ["a jasmonate-valine", "a jasmonic acid-valine", "a jasmonic acid-valine conjugate", "a jasmonyl-valine", "a JA-Val"] "C17H26NO4" 308.397 -1 "CC\C=C/CC1(C(=O)CCC1CC(N[C@@H](C(C)C)C([O-])=O)=O)"
"K+" "K⁺" ["potassium(I)", "potassium ion", "K^I"] "K" 39.098 1 "[K+]"
"K-HEXANOYL-COA" "3-oxohexanoyl-CoA" ["ketohexanoyl-CoA", "β-hexanoyl-CoA", "ketohexanoyl-coenzyme-A", "3-ketohexanoyl-CoA"] "C27H40N7O18P3S" 875.63 -4 "CCCC(CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)=O"
"Kanamycin-3-phosphates" "a kanamycin 3'-phosphate" [] null null 1 "C([R1])[C@@H]1([C@@H](O)[C@H](OP([O-])(=O)[O-])[C@@H]([R2])[C@H](O1)O[C@@H]2([C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]3(O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H](O)3))[NH3+]))"
"Kanamycins" "a kanamycin" [] null null 3 "C([R1])[C@@H]1([C@@H](O)[C@H](O)[C@@H]([R2])[C@H](O1)O[C@@H]2([C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]3(O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H](O)3))[NH3+]))"
"kappa-Carrageenan" "κ-carrageenose" ["κ-carrageenan"] null null -2 "C(O)[C@H]6(O[C@@H](O[C@@H]5([C@@H]4(OC[C@H](O[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]2([C@@H]1(OC[C@H](O[C@H](O[R2])[C@H](O)1)2)))O[C@H](CO)[C@H](OS(=O)([O-])=O)3))[C@H](O)4)5)))[C@H](O)[C@@H](O[R1])[C@@H](OS(=O)(=O)[O-])6)"
"KCL" "potassium chloride" [] "KCl" 74.551 0 null
"KDO" "3-deoxy-α-D-manno-2-octulosonate" ["α-2-keto-3-deoxyoctulosonic acid pyranose", "3-Kdo", "deoxy-manno-octulosonate", "ketodeoxyoctonate", "3-deoxy-α-D-manno-octulosonate", "3-deoxy-α-D-manno-oct-2-ulosonate", "2-keto-3-deoxyoctonate"] "C8H13O8" 237.186 -1 "C(O)[C@@H](O)[C@H]1(O[C@@](O)(C([O-])=O)C[C@H]([C@H]1O)O)"
"Kdo-2-4-Kdo-2-6-acyl-Lipid-IVA" "an α-Kdo-(2->4)-α-Kdo-(2->6)-(acyl)-[lipid IV_A]" ["3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->6)-2-deoxy-2-{[(3R)-3-(acyloxy)acyl]amino}-3-O-[(3R)-3-hydroxyacyl]-4-O-phospho-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxyacyl]-2-{[(3R)-3-hydroxyacyl]amino}-1-O-phosphono-α-D-glucopyranose"] null null -6 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@@H]2([C@@H](O)[C@H](OC(C[C@H](O)C[R3])=O)[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O2))[C@H](NC(C[C@H](OC(=O)[R5])C[R2])=O)[C@@H](OC(=O)C[C@H](O)C[R1])[C@@H]3OP([O-])([O-])=O))C4)O))"
"Kdo-2-4-Kdo-2-6-acyl2-Lipid-IVA" "an α-Kdo-(2->4)-α-Kdo-(2->6)-(acyl)₂-[lipid IV_A]" ["3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->6)-2-deoxy-2-{[(3R)-3-(acyloxy)acyl]amino}-3-O-[(3R)-3-(acyloxy)acyl]-4-O-phospho-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxyacyl]-2-{[(3R)-3-hydroxyacyl]amino}-1-O-phospho-α-D-glucopyranose"] null null -6 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@@H]2([C@@H](O)[C@H](OC(C[C@H](O)C[R3])=O)[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O2))[C@H](NC(C[C@H](OC(=O)[R5])C[R2])=O)[C@@H](OC(=O)C[C@H](OC(=O)[R6])C[R1])[C@@H]3OP([O-])([O-])=O))C4)O))"
"Kdo-2-4-Kdo-2-6-Lipid-IVA" "an α-Kdo-(2->4)-α-Kdo-(2->6)-[lipid IV_A]" ["a (Kdo)₂-[lipid IV_A]", "3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->6)-2-deoxy-2-{[(3R)-3-hydroxyacyl]amino}-3-O-[(3R)-3-hydroxyacyl]-4-O-phospho-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxyacyl]-2-{[(3R)-3-hydroxyacyl]amino}-1-O-phosphono-α-D-glucopyranose"] null null -6 "C(O)[C@@H](O)[C@@H]1([C@H](O)[C@H](O)C[C@@](O1)(C(=O)[O-])O[C@H]4([C@H]([C@@H]([C@H](O)CO)O[C@](C(=O)[O-])(OC[C@H]3(O[C@@H](OC[C@@H]2([C@@H](O)[C@H](OC(=O)C[C@H](O)C[R3])[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O2))[C@H](NC(=O)C[C@H](O)C[R2])[C@@H](OC(=O)C[C@H](O)C[R1])[C@@H]3OP([O-])([O-])=O))C4)O))"
"Kdo-2-6-Lipid-IVA" "an α-Kdo-(2→6)-[lipid IV_A]" ["a 3-deoxy-D-manno-octulosonyl-[lipid IV_A]", "3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->6)-2-deoxy-2-{[(3R)-3-hydroxyacyl]amino}-3-O-[(3R)-3-hydroxyacyl]-4-O-phospho-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxyacyl]-2-{[(3R)-3-hydroxyacyl]amino}-1-O-phosphono-α-D-glucopyranose", "(KDO)-lipid IV_A"] null null -5 "C(O)[C@@H](O)[C@@H]3([C@H](O)[C@H](O)C[C@@](C(=O)[O-])(OC[C@H]2(O[C@@H](OC[C@@H]1([C@@H](O)[C@H](OC(C[C@H](O)C[R3])=O)[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O1))[C@H](NC(C[C@H](O)C[R2])=O)[C@@H](OC(=O)C[C@H](O)C[R1])[C@@H]2OP([O-])(=O)[O-]))O3)"
"KDO-8P" "3-deoxy-D-manno-octulosonate 8-phosphate" ["3-deoxy-D-manno-octulosonate 8-P", "2-dehydro-3-deoxy-D-octonate 8-P", "2-dehydro-3-deoxy-D-octonate 8-phosphate", "Kdo-8P"] "C8H12O11P" 315.15 -3 "C(OP([O-])(=O)[O-])[C@@H](O)[C@H]1(O[C@@](O)(C([O-])=O)C[C@H]([C@H]1O)O)"
"KDO-Containing-Capsular-Polysaccharides" "a capsular polysaccharide (Escherichia coli K23)" ["→3)-[β-D-ribofuranosyl-(1→7)-3-deoxy-β-D-manno-2-octulosonate]_n-(2→"] null null -2 "C(O)[C@@H](O[C@H]1([C@H](O)[C@H](O[R1])[C@@H](CO)O1))[C@H]4(O[C@](O[C@H]3([C@@H](O)[C@H](O[C@H](CO)[C@H]2(O[C@](O[R2])(C([O-])=O)C[C@H]([C@H]2O)O))O[C@H](CO)3))(C([O-])=O)C[C@H]([C@H]4O)O)"
"KDO-LIPID-IVA" "α-Kdo-(2→6)-lipid IV_A (E. coli)" ["3-Deoxy-D-manno-octulosonyl-lipid IV(A) (E. coli)", "3-deoxy-α-D-manno-oct-2-ulopyranosyl-(2->6)-2-deoxy-2-{[(3R)-3-hydroxypentadecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-α-D-glucopyranose", "(KDO)-lipid IV_A (E. coli)"] "C76H137N2O30P2" 1620.861 -5 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]3(O[C@H](CO[C@@]2(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2))[C@H]([C@@H]([C@H]3NC(C[C@H](O)CCCCCCCCCCC)=O)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)[O-]))"
"KDO2-LAUROYL-LIPID-IVA" "α-Kdo-(2->4)-α-Kdo-(2->6)-(lauroyl)-lipid IV_A (E. coli)" ["lauroyl-(Kdo)₂-lipid IV (A) (E. coli)", "(Kdo)₂-(lauroyl)-lipid IV_A (E. coli)"] "C96H170N2O38P2" 2022.337 -6 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]4(O[C@H](CO[C@@]3(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]2(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C2)C(=O)[O-])C3))[C@H]([C@@H]([C@H]4NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"KDO2-LIPID-A" "α-D-Kdo-(2→4)-α-D-Kdo-(2→6)-lipid A (E. coli)" ["Re endotoxin", "(Kdo)₂-lipid A (E. coli)", "Kdo₂-lipid A (E. coli)"] "C110H196N2O39P2" 2232.696 -6 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]3([C@H]([C@@H](O[C@H](CO[C@@]2(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]1(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C1)C(=O)[O-])C2))[C@H]3OP([O-])(=O)[O-])OC[C@@H]4([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O4))NC(C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)=O)"
"KDO2-LIPID-IVA" "α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IV_A (E. coli)" ["(Kdo)₂-lipid IV_A (E. coli)", "Re-LPS"] "C84H148N2O37P2" 1840.032 -6 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)1)CO[C@@H]4(O[C@H](CO[C@@]3(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]2(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C2)C(=O)[O-])C3))[C@H]([C@@H]([C@H]4NC(=O)C[C@H](O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"KDO2-LIPID-IVA-COLD" "(Kdo)₂-lipid A, cold adapted" ["cold adapted Kdo(2)-lipid (A)", "Kdo₂-(palmitoleoyl-myristoyl)-lipid A", "Kdo₂-lipid A, cold adapted"] "C114H202N2O39P2" 2286.787 -6 "CCCCCC\C=C/CCCCCCCC(O[C@@H](CC(=O)N[C@H]3([C@@H](O[C@H](CO[C@@]2(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]1(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C1)C(=O)[O-])C2))[C@H]([C@@H]3OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)OP([O-])([O-])=O)OC[C@@H]4([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O4)))CCCCCCCCCCC)=O"
"KDO2-PALMITOLEOYL-LIPID-IVA" "Kdo₂-(palmitoleoyl)-lipid IV_A" ["Kdo₂-lipid IV_A with palmitoleoyl", "(9Z)-hexadec-9-enoyl-Kdo₂-lipid IV_A"] "C100H176N2O38P2" 2076.428 -6 "CCCCCC\C=C/CCCCCCCC(O[C@@H](CC(=O)N[C@H]3([C@@H](O[C@H](CO[C@@]2(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]1(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C1)C(=O)[O-])C2))[C@H]([C@@H]3OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O)OC[C@@H]4([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O4)))CCCCCCCCCCC)=O"
"KERATAN" "a keratan" [] null null 0 "CC(=O)N[C@H]4([C@H](O[R2])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O[R1])[C@@H](O)1))[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)3))[C@H](O)4)"
"KERATAN-6-SULFATE" "a keratan sulfate" ["a keratan 6-sulfate", "a kerato sulfate", "a kerato 6'-sulfate"] null null -4 "CC(=O)N[C@H]4([C@H](O[R2])O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]3(O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2(O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]1(O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[R1])[C@@H](O)1))[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)3))[C@H](O)4)"
"Keratan-Gal-6S" "[keratan]-galactose 6'-sulfate" [] null null -1 "C([C@@H]1([C@@H]([C@@H]([C@H]([C@H](O[R1])O1)O)O[R2])O))OS([O-])(=O)=O"
"Keratan-galactose" "[keratan]-galactose" [] null null 0 "C(O)[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O[R1])O1)O)O[R2])O)"
"Keratan-sulfate-NAcGlc" "[keratan sulfate]-α-N-acetyl-D-glucosamine" ["a keratan glucosamine"] null null 0 "CC(=O)N[C@H]1([C@@H](O[R1])O[C@H](CO)[C@@H](O[R2])[C@H](O)1)"
"Keratan-sulfate-NAcGlcN6S" "[keratan sulfate]-α-N-acetyl-D-glucosamine 6-O-sulfate" ["a keratan glucosamine 6-O-sulfate"] null null -1 "CC(=O)N[C@H]1([C@@H](O[R1])O[C@H](COS(=O)(=O)[O-])[C@@H](O[R2])[C@H](O)1)"
"Ket0-D-Psicose" "keto-D-psicose" ["D-ribo-2-ketohexose", "D-ribo-2-hexulose", "erythrohexulose", "D-allulose", "psicose", "pseudofructose", "D-altrulose"] "C6H12O6" 180.157 0 "C(O)C(=O)[C@H](O)[C@H](O)[C@H](O)CO"
"Ketals" "a ketoaldehyde" [] null null 0 null
"Ketoaldonates" "a ketoaldonate" ["a ketoaldonic acid"] null null 0 null
"Ketocarotenoids" "a ketocarotenoid" [] null null 0 null
"Ketohexoses" "a ketohexose" [] "C6H12O6" 180.157 0 "C(O)C(=O)C(O)C(O)C(O)CO"
"KETONE" "a methyl-ethyl-ketone" [] null null 0 null
"Ketopentoses" "a ketopentose" [] null null 0 null
"Ketoses" "a ketose" [] null null 0 "C(O)C(=O)[R]"
"Ketoximes" "a ketoxime" [] null null 0 "C([R1])([R2])=NO"
"KOJIC-ACID" "kojic acid" [] "C6H5O4" 141.103 -1 "C(C1(\O/C=C(C(\C=1)=O)/[O-]))O"
"KYNURENATE" "kynurenate" ["kynurenic acid"] "C10H5NO3" 187.154 -2 "c1(cc2(c(cc1)nc(C(=O)[O-])cc([O-])2))"
"L-1-GLYCERO-PHOSPHORYLCHOLINE" "sn-glycero-3-phosphocholine" ["sn-3-GPC", "glycero-phosphocholine", "L-1-glycero-3-phosphocholine", "L-1-glycero-phosphorylcholine", "glycerophosphocholine", "choline alfoscerate"] "C8H20NO6P" 257.223 0 "C([N+](C)(C)C)COP([O-])(=O)OC[C@H](O)CO"
"L-1-GLYCEROPHOSPHORYLETHANOL-AMINE" "sn-glycero-3-phosphoethanolamine" ["L-1-glycerophosphorylethanolamine", "1-glycerophosphorylethanolamine"] "C5H14NO6P" 215.142 0 "C(OP([O-])(OC[C@@H](CO)O)=O)C[NH3+]"
"L-1-LECITHIN" "1,2-distearoyl-sn-glycero-3-phosphocholine" [] "C44H88NO8P" 790.155 0 "CCCCCCCCCCCCCCCCCC(OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O)=O"
"L-1-PHOSPHATIDYL-ETHANOLAMINE" "a phosphatidylethanolamine" ["a glycerophosphoethanolamine", "an L-1-phosphatidylethanolamine", "a 1-phosphatidylethanolamine", "an L-1-phosphotidylethanolamine", "a phosphatidylethenolamine", "an O-(1-β-acyl-2-acyl-sn-glycero-3-phospho)-ethanolamine", "PtdEtn", "a 1,2-diacyl-sn-glycero-3-phosphoethanolamine"] null null 0 "C(OP([O-])(=O)OC[C@@H](COC(=O)[R1])OC(=O)[R2])C[NH3+]"
"L-1-PHOSPHATIDYL-GLYCEROL" "a phosphatidylglycerol" ["an L-1-phosphatidyl-sn-glycerol", "a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)", "a 1-phosphatidylglycerol"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"L-1-PHOSPHATIDYL-GLYCEROL-P" "a phosphatidylglycerophosphate" ["1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate"] null null -3 "C(OP([O-])(=O)[O-])[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"L-1-phosphatidyl-inositols" "a 1-phosphatidyl-1D-myo-inositol" ["a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol)", "1-phosphatidyl-1D-myo-inositol", "a phosphatidylinositol", "a 1-phosphatidyl-D-myo-inositol", "a 1-phosphatidylinositol", "an L-1-phosphatidylinositol", "a phosphatidyl-inositol", "an L-1-phosphatidyl-inositol", "a phosphatidyl-1D-myo-inositol", "a (3-phosphatidyl)-1-D-inositol", "PtdIns"] null null -1 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))OC(=O)[R2]"
"L-1-PHOSPHATIDYL-SERINE" "a phosphatidylserine" ["a 3-sn-phosphatidyl-L-serine", "a 3-O-sn-phosphatidyl-L-serine", "an O-sn-phosphatidyl-L-serine", "a phosphatidyl-serine", "an L-1-phosphatidylserine", "a phosphatidyl-L-serine", "a 1-phosphatidyl-serine"] null null -1 "C([C@H](OC([R2])=O)COC([R1])=O)OP([O-])(=O)OC[C@@H](C([O-])=O)[NH3+]"
"L-1-PHOSPHATIDYL-THREONINE" "a phosphatidylthreonine" ["a 3-O-sn-phosphatidyl-L-threonine", "a phosphatidyl-L-threonine", "a 1-phosphatidyl-threonine", "an L-1-phosphatidylthreonine", "PtdThr"] null null -1 "C[C@@H](OP(OC[C@H](OC([R2])=O)COC([R1])=O)([O-])=O)[C@@H](C([O-])=O)[NH3+]"
"L-2-AMINOHEXANOATE" "L-norleucine" ["L-2-aminohexanoate", "L-2-aminohexanoic acid", "L-aminohexanoate", "L-aminohexanoic acid", "norleucine"] "C6H13NO2" 131.174 0 "CCCC[C@H]([NH3+])C([O-])=O"
"L-2-AMINOPENTANOIC-ACID" "L-norvaline" ["L-2-aminopentanoic acid", "L-(+)-2-aminovaleric acid", "L-2-aminopentanoate", "norvaline"] "C5H11NO2" 117.147 0 "CCC[C@H]([NH3+])C(=O)[O-]"
"L-2-hydroxyacids" "a (2S)-2-hydroxycarboxylate" ["an L-2-hydroxycarboxylate"] null null -1 "[C@@H](O)([R])C(=O)[O-]"
"L-3-HYDROXYACYL-COA" "a 2,3,4-saturated (3S)-3-hydroxyacyl-CoA" ["(3S)-3-hydroxyacyl-CoA", "3-hydroxyacyl-CoA", "3-OH-acyl-CoA", "RCHOHCH2CO-CoA", "trans-3-hydroxyacyl-CoA", "(S)-3-hydroxyacyl-CoA", "a (S)-3-hydroxyacyl-CoA", "a trans-3-hydroxyacyl-CoA", "a 3-OH-acyl-CoA", "a 3-hydroxyacyl-CoA", "an L-3-hydroxyacyl-CoA"] null null -4 "C([R])[C@@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"L-5-Monosubstituted-Hydantoins" "an L-5-monosubstituted hydantoin" [] null null 0 "[C@@H]1([R])(NC(=O)NC(=O)1)"
"L-AHG" "3,6-anhydro-L-galactose" ["L-AHG"] null null 0 null
"L-ALA-GAMMA-D-GLU-DAP" "L-alanyl-γ-D-glutamyl-meso-diaminopimelate" ["L-Ala-D-Glu-meso-A₂pm", "L-Ala-γ-D-Glu-diaminopimelate", "L-Ala-γ-D-Glu-Dap", "L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate"] "C15H25N4O8" 389.384 -1 "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](C([O-])=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]"
"L-Aldohexoses" "an L-aldohexose" [] null null 0 null
"L-aldopentoses" "an L-aldopentose" [] null null 0 null
"L-aldopyranoses" "an L-aldopyranose" [] null null 0 null
"L-Aldoses" "an L-aldose" [] null null 0 "C(=O)[R]"
"L-ALLO-THREONINE" "L-allo-threonine" [] "C4H9NO3" 119.12 0 "C[C@H](O)[C@H]([NH3+])C(=O)[O-]"
"L-ALPHA-ALANINE" "L-alanine" ["alanine", "L-α-alanine", "ala"] "C3H7NO2" 89.094 0 "C[C@H]([NH3+])C([O-])=O"
"L-ALPHA-AMINO-EPSILON-KETO-PIMELATE" "L-α-amino-ε-keto-pimelate" ["L-2-Amino-6-oxopimelate", "L-2-Amino-6-oxoheptanedioate"] "C7H10NO5" 188.16 -1 "C([O-])(=O)[C@H](CCCC(C([O-])=O)=O)[NH3+]"
"L-Amino-Acid-Adenylates" "an adenylated L-amino acid" ["an L-amino acid adenylate"] null null 0 "[C@H]([R])([NH3+])C(OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)=O"
"L-Amino-Acids" "an L-amino acid" ["an L-2-amino-acid", "L-α-amino acid"] null null 0 "[C@@H]([NH3+])([R])C(=O)[O-]"
"L-ARA4N-MODIFIED-KDO2-LIPID-A" "α-Kdo-(2→4)-α-Kdo-(2→6)-[P4'-α-L-ara4N]-lipid A (E. coli)" ["α-Kdo-(2→4)-α-Kdo-(2→6)-lipid II_A", "L-Ara4N-modified (KDO)₂-Lipid A"] "C115H207N3O42P2" 2365.843 -4 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]4([C@H]([C@H](OC[C@H]1(O[C@H](OP([O-])([O-])=O)[C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](O)1))O[C@H](CO[C@]3(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O[C@@]2(C([O-])=O)(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C2))C3))[C@H]4OP([O-])(O[C@@H]5([C@@H]([C@H]([C@H](CO5)[NH3+])O)O))=O)NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"L-Arabinans" "an L-arabinan" [] null null 0 "C([R1])[C@H]1([C@H](O)[C@@H](O)[C@@H](O1)OC[C@H]2([C@H](O)[C@@H](O)[C@@H](O2)OC[C@H]3([C@H](O)[C@@H](O)[C@@H](O3)OC[C@H]4([C@H](O)[C@@H](O)[C@H](O[R2])O4))))"
"L-arabinofuranose" "L-arabinofuranose" ["L-Araf"] "C5H10O5" 150.131 0 "C(O)[C@H]1([C@H](O)[C@@H](O)C(O)O1)"
"L-arabinopyranose" "L-arabinopyranose" [] "C5H10O5" 150.131 0 "C1([C@H](O)[C@H](O)[C@@H](O)C(O)O1)"
"L-ARABINOSE" "L-arabinose" ["L-Ara"] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO"
"L-Arabinosides" "an L-arabinoside" [] null null 0 null
"L-ARABITOL" "L-arabinitol" ["L-arabinol", "L-arabitol", "L-lyxitol", "(2S,4S)-pentane-1,2,3,4,5-pentol"] "C5H12O5" 152.147 0 "C([C@@H]([C@@H]([C@H](CO)O)O)O)O"
"L-ARGININE-P" "N^ω-phospho-L-arginine" ["L-arginine phosphate", "phospho-L-arginine", "L-arginine-phosphate", "L-arginine-P", "arg-P", "phosphoarginine", "arginine-phosphate", "N-phospho-L-arginine", "arginine-P"] "C6H14N4O5P" 253.174 -1 "C(CC[C@H]([NH3+])C(=O)[O-])NC(NP(=O)([O-])[O-])=[NH2+]"
"L-ARGININO-SUCCINATE" "L-arginino-succinate" ["N-(L-arginino)-succinate", "arginino-succinate"] "C10H17N4O6" 289.267 -1 "C(NC(NC(CC(=O)[O-])C(=O)[O-])=[NH2+])CC[C@@H](C(=O)[O-])[NH3+]"
"L-arginyl-3-sulfino-L-alaninyl-Peptides" "an N-terminal L-arginiyl-3-sulfino-L-alanyl-[protein]" [] null null 2 "C(NC(N)=[NH2+])CC[C@@H](C(=O)N[C@H](C(=O)[a protein])CS(=O)O)[NH3+]"
"L-arginyl-3-sulfo-L-alaninyl-Peptides" "an N-terminal L-arginiyl-3-sulfo-L-alanyl-[protein]" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C(=O)N[C@H](C(=O)[a protein])CS(=O)(=O)[O-])[NH3+]"
"L-arginyl-L-aspartyl-Peptides" "an N-terminal L-arginiyl-L-aspartyl-[protein]" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C(N[C@H](C(=O)[a protein])CC(=O)[O-])=O)[NH3+]"
"L-arginyl-L-Glutamyl-Peptides" "an N-terminal L-arginiyl-L-glutamyl-[protein]" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C(N[C@H](C(=O)[a protein])CCC(=O)[O-])=O)[NH3+]"
"L-ASCORBATE-6-PHOSPHATE" "L-ascorbate 6-phosphate" [] "C6H6O9P" 253.082 -3 "C(OP([O-])(=O)[O-])[C@H](O)C1(C(\[O-])=C(C(=O)O1)\O)"
"L-ASPARTATE" "L-aspartate" ["L-aspartic acid", "aspartic acid", "D", "aspartate", "L-asp"] "C4H6NO4" 132.096 -1 "C(C(=O)[O-])[C@H]([NH3+])C(=O)[O-]"
"L-ASPARTATE-SEMIALDEHYDE" "L-aspartate 4-semialdehyde" ["L-aspartic 4-semialdehyde", "L-aspartate-semialdehyde", "L-aspartate β-semialdehyde"] "C4H7NO3" 117.104 0 "C(=O)C[C@H]([NH3+])C(=O)[O-]"
"L-AZASERINE" "L-azaserine" ["azaserine", "L-β-(diazoacetoxy)alanine", "L-serine diazoacetate", "L-serine diazoacetate ester"] "C5H7N3O4" 173.128 0 "C(C(OC[C@@H](C(=O)[O-])[NH3+])=O)=[N+]=[N-]"
"L-BETA-ASPARTYL-P" "L-aspartyl-4-phosphate" ["4-phospho-L-aspartate", "L-4-aspartyl phosphate", "L-β-aspartyl-P", "L-β-aspartyl-phosphate", "L-aspartyl-4-P", "L-aspartyl-β-phosphate", "4-phosphonato-L-aspartate"] "C4H6NO7P" 211.068 -2 "C([C@H]([NH3+])C(=O)[O-])C(=O)OP([O-])(=O)[O-]"
"L-CARNITINYL-COA" "(R)-carnitinyl-CoA" ["L-carnityl-CoA", "(3R)-3-hydroxy-4-(trimethylamino)butanoyl-CoA", "L-carnitinyl-CoA"] "C28H46N8O18P3S" 907.695 -3 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](C[N+](C)(C)C)O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"L-CITRULLINE" "L-citrulline" ["N^γ-carbamylornithine", "α-amino-γ-ureidovaleric acid", "γ-ureidonorvaline", "N⁵-(Aminocarbonyl)-L-ornithine"] "C6H13N3O3" 175.187 0 "C(NC(N)=O)CC[C@H]([NH3+])C(=O)[O-]"
"L-CYSTATHIONINE" "L-cystathionine" ["cystathionine"] "C7H14N2O4S" 222.259 0 "C(SC[C@@H](C([O-])=O)[NH3+])C[C@H]([NH3+])C([O-])=O"
"L-CYSTEATE" "L-cysteate" ["L-cysteic acid", "3-sulfoalanine", "2-amino-3-sulfopropionic acid", "(R)-cysteate", "3-sulfo-L-alanine", "(2R)-2-amino-3-sulfopropanoic acid"] "C3H6NO5S" 168.144 -1 "C([C@H]([NH3+])C(=O)[O-])S(=O)(=O)[O-]"
"L-Cysteine-Desulfurase-persulfide" "an [L-cysteine desulfurase]-S-sulfanyl-L-cysteine" ["an [L-cysteine desulfurase] L-cysteine persulfide"] null null 0 "C(=O)([an [L-cysteine desulfurase]])[C@@H](N[an [L-cysteine desulfurase]])CSS"
"L-Cysteine-Desulfurase-S-sulfinato-Cys" "an [L-cysteine desulfurase]-S-sulfinato-L-cysteine" [] null null -1 "C(=O)([an [L-cysteine desulfurase]])[C@@H](N[an [L-cysteine desulfurase]])CSS(=O)[O-]"
"L-CYSTINE" "L-cystine" [] "C6H12N2O4S2" 240.292 0 "C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C([O-])=O)[NH3+]"
"L-DEHYDRO-ASCORBATE" "dehydroascorbate" ["L-dehydro-ascorbate", "dehydroascorbide", "dehydroascorbic acid"] "C6H5O6" 173.102 -1 "C(O)C(O)[C-]1(C(=O)C(=O)C(=O)O1)"
"L-DELTA1-PYRROLINE_5-CARBOXYLATE" "(S)-1-pyrroline-5-carboxylate" ["pyrroline 5-carboxylate", "L-Δ¹-pyrroline-5-carboxylate", "1-pyrroline-5-carboxylate", "L-1-pyrroline-5-carboxylate", "δ-1-pyrroline-5-carboxylic acid", "δ-1-pyrroline-5-carboxylate"] "C5H6NO2" 112.108 -1 "C1(\CC[C@@H](C(=O)[O-])\N=1)"
"L-DI-GMP" "5'-phosphoguanylyl(3'→5')guanosine" ["l-di-GMP", "5'pGpG", "linear dimeric GMP"] "C20H23N10O15P2" 705.407 -3 "C([C@@H]3([C@@H](O)[C@@H](O)[C@H](n2(c1(nc(N)[nH]c(=O)c1nc2)))O3))OP([O-])(=O)O[C@H]6([C@@H](O)[C@H](n5(c4(nc(N)[nH]c(=O)c4nc5)))O[C@H](COP(=O)([O-])[O-])6)"
"L-DIHYDROXY-PHENYLALANINE" "L-dopa" ["DOPA", "3-hydroxytyrosine", "3,4-dihydroxy-L-phenylalanine", "dihydroxyphenylalanine", "L-dihydroxy-phenylalanine", "levodopa"] "C9H11NO4" 197.19 0 "C([C@H](Cc1(ccc(O)c(O)c1))[NH3+])(=O)[O-]"
"L-EPINEPHRINE" "(R)-adrenaline" ["L-epinephrine", "(R)-(-)-adrenaline", "(-)-adrenaline"] "C9H14NO3" 184.214 1 "C[NH2+]C[C@H](O)c1(ccc(c(c1)O)O)"
"L-Fructofuranose" "L-fructofuranose" [] "C6H12O6" 180.157 0 "C(O)[C@@H]1(OC(O)(CO)[C@H](O)[C@@H](O)1)"
"L-Fructopyranose" "L-fructopyranose" [] "C6H12O6" 180.157 0 "C(O)C1(O)(OC[C@H](O)[C@H](O)[C@@H](O)1)"
"L-Fructose" "L-fructose" [] "C6H12O6" 180.157 0 "C(O)[C@H](O)[C@@H]([C@H](C(CO)=O)O)O"
"L-Fucopyranoses" "L-fucopyranose" ["6-deoxy-L-galactose", "L-galactomethylose"] "C6H12O5" 164.158 0 "C[C@@H]1(OC([C@H]([C@@H]([C@@H]1O)O)O)O)"
"L-fucoses" "L-fucose" ["L-galactomethylose", "6-deoxy-L-galactose"] "C6H12O5" 164.158 0 "C[C@@H]([C@@H](O)[C@@H](O)[C@@H](C=O)O)O"
"L-FUCULOSE" "L-fuculose" ["fuculose", "6-deoxy-L-tagatose"] "C6H12O5" 164.158 0 "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO"
"L-Galactopyranose" "L-galactopyranose" [] "C6H12O6" 180.157 0 "C([C@@H]1(OC([C@H]([C@@H]([C@@H]1O)O)O)O))O"
"L-Galactose" "L-galactose" [] "C6H12O6" null 0 "C(=O)[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O"
"L-GAMMA-GLUTAMYLCYSTEINE" "γ-L-glutamyl-L-cysteine" ["γ-glutamylcysteine", "γ-L-glutamylcysteine", "γ-Glu-Cys"] "C8H13N2O5S" 249.261 -1 "C(S)[C@@H](C([O-])=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"L-glucopyranose" "L-glucopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@@H]1(OC(O)[C@@H](O)[C@H](O)[C@@H](O)1)"
"L-glucose" "L-glucose" ["L-gluco-hexose"] "C6H12O6" 180.157 0 "C(=O)[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O"
"L-GLUTAMATE-5-P" "γ-L-glutamyl 5-phosphate" ["L-glutamate 5-phosphate", "γ-L-glutamyl-5-P"] "C5H8NO7P" 225.094 -2 "C(CC[C@@H](C(=O)[O-])[NH3+])(OP([O-])(=O)[O-])=O"
"L-GLUTAMATE_GAMMA-SEMIALDEHYDE" "L-glutamate 5-semialdehyde" ["glutamic γ-semialdehyde", "L-glutamate γ-semialdehyde", "glutamate-semialdehyde"] "C5H9NO3" 131.131 0 "C(C[C@H]([NH3+])C([O-])=O)C=O"
"L-Glutaminyl-Peptides" "an N-terminal L-glutaminyl-[protein]" ["a peptide with N-terminal L-glutamine", "a [protein] N-terminal L-glutamine"] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CCC(=O)N"
"L-Glutamyl-Peptides" "an N-terminal L-glutamyl-[protein]" ["a [protein] N-terminal L-glutamate"] null null 0 "C(=O)([a protein])[C@@H]([NH3+])CCC(=O)[O-]"
"L-GLYCERALDEHYDE" "L-glyceraldehyde" ["(S)-2,3-dihydroxypropanal", "L-(-)-glyceraldehyde", "L-2,3-Dihydroxypropanal", "L-2,3-Dihydroxypropionaldehyde", "L-Aldotriose", "L-Glycerose"] "C3H6O3" 90.079 0 "C(=O)[C@H](CO)O"
"L-GLYCERALDEHYDE-3-PHOSPHATE" "L-glyceraldehyde 3-phosphate" ["L-glyceraldehyde-3-phosphate", "L-GAP"] "C3H5O6P" 168.043 -2 "C(OP(=O)([O-])[O-])[C@H](O)C=O"
"L-GULONATE" "L-gulonate" ["gulonate"] "C6H11O7" 195.149 -1 "C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]"
"L-gulopyranose" "L-gulopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@H]1([C@@H](O)[C@H](O)[C@H](O)C(O)O1)"
"L-Gulose" "L-gulose" ["L-gulo-hexose"] null null 0 null
"L-Guluronate" "L-guluronate" [] "C6H9O7" 193.133 -1 "C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"L-Heptoses" "an L-heptose" [] null null 0 null
"L-Hexoses" "an L-hexose" [] null null 0 null
"L-HISTIDINOL-P" "L-histidinol phosphate" ["histidinol-P", "L-histidinol-p", "histidinol phosphate"] "C6H11N3O4P" 220.144 -1 "c1([nH]cnc1C[C@@H](COP([O-])(=O)[O-])[NH3+])"
"L-HOMOCYSTEATE" "L-homocysteate" ["homocysteate", "L-homocysteic acid", "L-2-amino-4-sulfobutyric acid"] "C4H8NO5S" 182.171 -1 "C(=O)([O-])C([NH3+])CCS(=O)(=O)[O-]"
"L-IDONATE" "L-idonate" ["L-idonic acid", "(R)-idonate"] "C6H11O7" 195.149 -1 "C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"L-idopyranuronate" "L-idopyranuronate" ["L-idopyranuronic acid"] "C6H9O7" 193.133 -1 "C([O-])(=O)[C@@H]1(OC(O)[C@H](O)[C@@H](O)[C@H](O)1)"
"L-idose" "L-idose" [] "C6H12O6" 180.157 0 "C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO"
"L-Iduronate" "L-iduronate" [] "C6H9O7" 193.133 -1 "C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]"
"L-Ketohexoses" "an L-ketohexose" [] "C6H12O6" 180.157 0 "C(O)C(=O)C(O)C(O)[C@@H](O)CO"
"L-Ketopentoses" "an L-ketopentose" [] "C5H10O5" 150.131 0 "C(O)[C@H](O)C(O)C(=O)CO"
"L-Ketoses" "an L-ketose" [] null null 0 null
"L-LACTATE" "(S)-lactate" ["L-lactate", "L(+)-lactate", "L-lactic acid", "(S)-lactic acid"] "C3H5O3" 89.071 -1 "C[C@@H](C([O-])=O)O"
"L-leucyl-L-amino-acid-Protein" "L-leucyl-L-amino acid-[protein]" [] null null 1 "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])[R]"
"L-leucyl-L-arginyl-Protein" "a [protein] N-terminal L-leucyl-L-arginine" ["L-leucyl-L-arginyl-[protein]"] null null 2 "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CCCNC(N)=[NH2+]"
"L-leucyl-L-lysyl-Protein" "a [protein] N-terminal L-leucyl-L-lysine" ["L-leucyl-L-lysyl-[protein]"] null null 2 "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CCCC[NH3+]"
"L-leucyl-protein" "L-leucyl-[protein]" [] null null 1 "CC(C)C[C@H]([NH3+])C(=O)[a protein]"
"L-LYXOSE" "β-L-lyxopyranose" ["β-L-lyxose"] "C5H10O5" 150.131 0 "C1(O[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1)"
"L-Lyxose" "L-lyxose" [] "C5H10O5" 150.131 0 "C(=O)[C@H](O)[C@H](O)[C@@H](O)CO"
"L-Mannopyranose" "L-mannopyranose" [] "C6H12O6" 180.157 0 "C(O)[C@H]1([C@@H]([C@H]([C@H](C(O1)O)O)O)O)"
"L-mannose" "L-mannose" [] "C6H12O6" 180.157 0 "C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O"
"L-Methionine-sulfoxides" "L-methionine S-oxide" ["Methionine S-oxide", "DL-Methionine sulfoxide", "L-methionine-S-sulfoxide", "L-methionine sulfoxide", "methionine sulfoxide"] "C5H11NO3S" 165.207 0 "CS(=O)CC[C@H]([NH3+])C([O-])=O"
"L-methionyl--Membrane-Protein" "an N-terminal L-methionyl-[transmembrane protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)[a transmembrane protein]"
"L-methionyl-glycyl-Protein" "an N-terminal-L-methionyl-glycyl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)NCC(=O)[a protein]"
"L-methionyl-L-alanyl-Protein" "an N-terminal-L-methionyl-L-alanyl-[protein]" [] null null 1 "C[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[a protein]"
"L-methionyl-L-asparaginyl-Protein" "an N-terminal-L-methionyl-L-asparaginyl-[protein]" ["an L-methionyl-L-asparaginyl-[protein]"] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CC(N)=O"
"L-methionyl-L-aspartyl-Protein" "an N-terminal-L-methionyl-L-aspartyl-[protein]" [] null null 0 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CC([O-])=O"
"L-methionyl-L-cysteinyl-Protein" "an N-terminal-L-methionyl-L-cysteinyl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CS"
"L-methionyl-L-glutaminyl-Protein" "an N-terminal-L-methionyl-L-glutaminyl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CCC(N)=O"
"L-methionyl-L-glutamyl-Protein" "an N-terminal-L-methionyl-L-glutamyl-[protein]" [] null null 0 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CCC(=O)[O-]"
"L-methionyl-L-isoleucyl-Protein" "an N-terminal-L-methionyl-L-isoleucyl-[protein]" [] null null 1 "CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[a protein]"
"L-methionyl-L-leucyl-Protein" "an N-terminal-L-methionyl-L-leucyl-[protein]" [] null null 1 "CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[a protein]"
"L-methionyl-L-lysyl-Protein" "an N-terminal L-methionyl-L-lysyl-[protein]" ["L-methionyl-L-lysyl-[protein]", "a [protein] N-terminal L-methionyl-L-lysine"] null null 2 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CCCC[NH3+]"
"L-methionyl-L-phenylalanyl-Protein" "an N-terminal-L-methionyl-L-phenylalanyl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])Cc1(ccccc1)"
"L-methionyl-L-seryl-Protein" "an N-terminal-L-methionyl-L-seryl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CO"
"L-methionyl-L-threonyl-Protein" "an N-terminal-L-methionyl-L-threonyl-[protein]" [] null null 1 "C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[a protein]"
"L-methionyl-L-tryptophanyl-Protein" "an N-terminal-L-methionyl-L-tryptophyl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])Cc2(c1(ccccc1[nH]c2))"
"L-methionyl-L-tyrosinyl-Protein" "an N-terminal-L-methionyl-L-tyrosyl-[protein]" [] null null 1 "CSCC[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])Cc1(ccc(O)cc1)"
"L-methionyl-L-valyl-Protein" "an N-terminal-L-methionyl-L-valyl-[protein]" [] null null 1 "CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[a protein]"
"L-ORNITHINE" "L-ornithine" ["(S)-2,5-diaminopentanoate", "(S)-2,5-diaminopentanoic acid", "(S)-2,5-diaminovaleric acid", "(S)-alpha,delta-diaminovaleric acid", "(S)-ornithine"] "C5H13N2O2" 133.17 1 "C([NH3+])CC[C@H]([NH3+])C(=O)[O-]"
"L-PANTOATE" "(R)-pantoate" ["pantoate", "L-pantoate"] "C6H11O4" 147.15 -1 "CC(C)(CO)[C@H](C([O-])=O)O"
"L-PENICILLAMINE" "L-penicillamine" [] "C5H11NO2S" 149.207 0 "CC([C@@H](C(=O)[O-])[NH3+])(C)S"
"L-Pentoses" "an L-pentose" [] null null 0 null
"L-phenylalanyl-L-amino-acid-Protein" "L-phenylalanyl-L-amino acid-[protein]" [] null null 1 "[C@@H](NC(=O)[C@@H]([NH3+])Cc1(ccccc1))(C(=O)[a protein])[R]"
"L-phenylalanyl-L-arginyl-Protein" "L-phenylalanyl-L-arginyl-[protein]" [] null null 2 "C(NC(N)=[NH2+])CC[C@H](NC(=O)[C@@H]([NH3+])Cc1(ccccc1))C(=O)[a protein]"
"L-phenylalanyl-L-lysyl-Protein" "L-phenylalanyl-L-lysyl-[protein]" [] null null 2 "C([NH3+])CCC[C@H](NC(=O)[C@@H]([NH3+])Cc1(ccccc1))C(=O)[a protein]"
"L-PHOSPHATIDATE" "a phosphatidate" ["A 3-SN-phosphatidate", "DGP", "diacylglycerol phosphate", "a 3-sn-phosphatidate", "a diacyl-glycerol-3P", "a diacylglycerol-3-phosphate", "a phosphatidic acid", "an L-phosphatidate", "a 1,2-diacyl-sn-glycerol 3-phosphate", "a 1,2-diacylglycerol 3-phosphate"] null null -2 "C(OC([R1])=O)[C@@H](OC(=O)[R2])COP([O-])(=O)[O-]"
"L-PHOSPHINOTHRICIN" "L-phosphinothricin" ["glufosinate", "DL-phosphinothricin", "phosphinothricin", "phosphinothricine", "(S)-phosphinothricin", "(S)-2-amino-4-(hydroxymethylphosphinyl)butyric acid", "(S)-4-[hydroxy(methyl)phosphinyl]-2-aminobutyric acid", "L-glufosinate"] "C5H11NO4P" 180.12 -1 "CP(CC[C@H]([NH3+])C(=O)[O-])([O-])=O"
"L-PIPECOLATE" "L-pipecolate" ["(S)-pipecolate", "L-pipecolic acid", "(S)-pipecolic acid"] "C6H11NO2" 129.158 0 "C1(CCC[C@@H](C([O-])=O)[NH2+]1)"
"L-RHAMNOFURANOSE" "L-rhamnofuranose" [] "C6H12O5" 164.158 0 "C[C@@H]([C@H]1([C@H]([C@@H](O)C(O1)O)O))O"
"L-RHAMNONATE" "L-rhamnonate" [] "C6H11O6" 179.149 -1 "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O"
"L-rhamnopyranose" "L-rhamnopyranose" [] "C6H12O5" 164.158 0 "C[C@H]1([C@@H]([C@H]([C@H](C(O1)O)O)O)O)"
"L-rhamnose" "L-rhamnose" ["6-deoxy-L-mannose", "L-mannomethylose"] "C6H12O5" 164.158 0 "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O"
"L-Rhamnose-rhamnogalacturonan" "α-L-rhamnose-[rhamnogalacturonan I oligosaccharide]" [] null null 0 "C[C@H]1([C@@H]([C@H]([C@H]([C@@H](O1)O[a rhamnogalacturonan type I])O)O)O)"
"L-Ribofuranose" "L-ribofuranose" ["(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol"] "C5H10O5" 150.131 0 "C(O)[C@@H]1(OC(O)[C@H]([C@H]1O)O)"
"L-Ribose" "L-ribose" ["ribose"] "C5H10O5" 150.131 0 "C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO"
"L-Ribulofuranose" "L-ribulofuranose" [] "C5H10O5" 150.131 0 "C(O)C1(O)([C@@H](O)[C@@H](O)CO1)"
"L-RIBULOSE" "L-ribulose" ["ribulose"] "C5H10O5" 150.131 0 "C(O)[C@H](O)[C@H](O)C(=O)CO"
"L-RIBULOSE-5-P" "L-ribulose 5-phosphate" ["L-ribulose-5-P"] "C5H9O8P" 228.095 -2 "C(OP(=O)([O-])[O-])[C@H](O)[C@H](O)C(=O)CO"
"L-SELENOCYSTEINE" "L-selenocysteine" ["selenocys", "U"] "C3H7NO2Se" 168.054 0 "C([SeH])[C@H]([NH3+])C([O-])=O"
"L-sorbose" "L-sorbose" [] "C6H12O6" 180.157 0 "C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO"
"L-sorbose-1-phosphate" "L-sorbose 1-phosphate" [] null null 0 null
"L-Tetroses" "an L-tetrose" [] null null 0 null
"L-THREO-3-METHYL-ASPARTATE" "(2S, 3S)-3-methylaspartate" ["β-methylaspartate", "L-threo-3-methylaspartate", "L-threo-3-methyl-aspartate"] "C5H8NO4" 146.122 -1 "C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O"
"L-THREONINE-O-3-PHOSPHATE" "L-threonine 3-O-phosphate" ["O-phospho-L-threonine", "phosphothreonine"] "C4H8NO6P" 197.084 -2 "C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C(=O)[O-]"
"L-tryptophanyl-L-amino-acid-Protein" "L-tryptophanyl-L-amino acid-[protein]" [] null null 1 "[C@@H](NC(=O)[C@@H]([NH3+])Cc2(c1(ccccc1[nH]c2)))(C(=O)[a protein])[R]"
"L-tryptophanyl-L-arginyl-Protein" "L-tryptophyl-L-arginyl-[protein]" [] null null 2 "C(NC(N)=[NH2+])CC[C@H](NC(=O)[C@@H]([NH3+])Cc2(c1(ccccc1[nH]c2)))C(=O)[a protein]"
"L-tryptophanyl-L-lysyl-Protein" "L-tryptophyl-L-lysyl-[protein]" [] null null 2 "C([NH3+])CCC[C@H](NC(=O)[C@@H]([NH3+])Cc2(c1(ccccc1[nH]c2)))C(=O)[a protein]"
"L-xylopyranose" "L-xylopyranose" [] "C5H10O5" 150.131 0 "C1(O)(OC[C@H](O)[C@@H](O)[C@H](O)1)"
"L-XYLOSE" "L-xylose" ["L-xylo-pentose"] "C5H10O5" 150.131 0 "C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO"
"L-XYLULOSE" "L-xylulose" ["xylulose", "L-threo-pent-2-ulose"] "C5H10O5" 150.131 0 "C(O)[C@H](O)[C@@H](O)C(=O)CO"
"L-XYLULOSE-5-P" "L-xylulose 5-phosphate" ["L-xylulose 5P"] "C5H9O8P" 228.095 -2 "C(O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]"
"LACTALD" "(S)-lactaldehyde" ["lactaldehyde", "L-lactaldehyde", "lactald"] "C3H6O2" 74.079 0 "C[C@@H](C=O)O"
"Lactaldehydes" "lactaldehyde" ["DL-lactaldehyde", "2-hydroxypropanal", "2-hydroxypropionaldehyde"] "C3H6O2" 74.079 0 "CC(O)C=O"
"Lactams" "a lactam" [] null null 0 null
"Lactate" "lactate" ["DL lactate", "(RS)-lactate", "2-hydroxypropanoate"] "C3H5O3" 89.071 -1 "CC(C([O-])=O)O"
"Lacto-Series-GSLs" "a lacto-series glycosphingolipid" [] null null 0 "CC(=O)N[C@H]2([C@@H](O[C@H](CO)[C@H]([C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))2)O)O[C@H]4([C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3([C@@H](CO)O[C@@H](OC[C@H](NC(=O)[R2])[C@H](O)[R1])[C@H](O)[C@@H](O)3))[C@H](O)4))"
"Lactones" "a lactone" [] null null 0 null
"Lactosyl-Ceramides" "a lactosylceramide" ["Gal-β1->4Glc-β1->1'Cer", "a β-D-galactosyl-1,4-β-D-glucosylceramide", "a lactosyl ceramide", "LacCer", "a lactosyl-N-acylsphingosine", "cytolipin-H", "a β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-ceramide", "a p histo-blood group antigen"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2)))NC(=O)[R]"
"Lactoyl-CoAs" "lactoyl-CoA" [] "C24H36N7O18P3S" 835.566 -4 "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Lambda-Carrageenan" "λ-carrageenan" ["λ- carrageenan"] null null -6 "C(O)[C@H]4(O[C@@H](O[C@@H]3([C@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]2([C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1([C@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](O[R2])O[C@H](COS(=O)([O-])=O)1))O[C@H](CO)[C@H](O)2))O[C@H](COS(=O)([O-])=O)3))[C@H](OS(=O)(=O)[O-])[C@H]([C@@H](O)4)O[R1])"
"Lanthanide-Cations" "a lanthanide cation" [] null null 0 null
"Lanthionine-Isomers" "a lanthionine isomer" [] null null 0 null
"Lanthipeptides" "a lanthipeptide" ["a lantipeptide (incorrect)"] null null 0 null
"LarE-L-cysteine" "a [LarE]-L-cysteine" [] null null 0 "C(=O)([a LarE protein])[C@@H](N[a LarE protein])CS"
"Large-branched-glucans" "a large-branched glucan" [] null null 0 null
"LAUROYLCOA-CPD" "dodecanoyl-CoA" ["dodecanoyl-CoA (n-C12:0CoA)", "lauroyl coenzyme A", "lauroyl-CoA"] "C33H54N7O17P3S" 945.808 -4 "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"LC-ACYL-SN-GLYCEROL-3P" "1-(long-chain acyl)-sn-glycerol 3-phosphate" [] null null -2 "C(CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)[O-])O)[R]"
"LC-alcohol-LC-acyl-ester" "a long-chain alcohol--long-chain acyl wax ester" [] null null 0 "C([R1])CCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[R2]"
"LC-alcohol-VLC-acyl-ester" "a long-chain alcohol--very-long-chain acyl wax ester" [] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC[R])[R]"
"LDL-receptor-L-serine" "[low-density-lipoprotein receptor]-L-serine" [] null null 0 "C([C@@H](N[a protein])CO)([a protein])=O"
"LDL-receptor-O-phospho-L-serine" "[low-density-lipoprotein receptor]-O-phospho-L-serine" [] null null -2 "C([C@@H](N[a protein])COP(=O)([O-])[O-])([a protein])=O"
"LEU" "L-leucine" ["(2S)-α-2-amino-4-methylvaleric acid", "L", "leucine", "2-amino-4-methylvaleric acid", "(2S)-α-leucine", "L-leu", "leu"] "C6H13NO2" 131.174 0 "CC(C)C[C@H]([NH3+])C([O-])=O"
"Levan" "a levan" [] null null 0 "C(O)[C@H]4(O[C@H](O[C@]3(CO)(O[C@H](CO[C@]2(CO)(O[C@H](CO[C@]1(CO)(O[C@H](CO[R])[C@@H](O)[C@H](O)1))[C@@H](O)[C@H](O)2))[C@@H](O)[C@H](O)3))[C@H](O)[C@@H](O)[C@H](O)4)"
"Lewis-a-epitope" "a Lewis a epitope" ["1,3-β-D-galactosyl-(α-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl- R", "βGal-(1→3)-[α-Fuc-(1→4)-βGlcNac]-(1→R)[", "β-D-galactosyl-(1→3)-[(α-L-fucosyl)-(1→4)]-N-acetyl-β-D-glucosaminyl-[protein]", "a histo-blood group Le^a antigen"] null null 0 "C[C@H]3([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2([C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)2))O3)"
"Lewis-Antigen" "a Lewis epitope" ["a Lewis antigen"] null null 0 null
"LI+" "Li⁺" ["lithium(I)", "Li^I"] "Li" 6.941 1 "[Li+]"
"Lichenin" "lichenan" ["lichenin", "moss starch"] null null 0 null
"Light" "hν" ["light", "a photon"] null 0.0 0 null
"LIGNAN" "a lignan" [] null null 0 null
"Lignins" "a lignin" [] null null 0 "COc%19(cc(C(CO)C(O)c6(cc(Oc5(c(OC)cc(C4(C3(COC(c2(cc(OC)c(O)c(c1(cc(C(O)C(O[R])CO)cc(OC)c(OC(CO)C=O)1))c2))C3CO4)))cc5))c(c(OC)c6)OC(CO)C(O)c7(ccc(c(OC)c7)OC(CO)C(=O)c%18(cc(OC)c(O)c(c%17(cc(C(C(Oc%16(ccc(C%15(C(CO)c%14(cc(C(C(CO)Oc9(ccc(C(C(CO)Oc8(ccc(CCCO)cc(OC)8))O)cc9))Oc%13(c(OC)cc(C(O)C(Oc%12(c(OC)cc(C(C(c%11(c(C(Oc%10(ccc(C(O)C(O[R])CO)cc(OC)%10))C(O[R])CO)cc(OC)c(O)c%11))CO)O)cc%12))CO)cc(OC)%13))cc(OC)c%14O%15)))cc(OC)%16))CO)O)cc(OC)c(O)%17))c%18))))ccc(O)%19)"
"Lignols" "a monolignol" ["a lignol"] null null 0 null
"Limonene-1-2-diols" "a limonene-1,2-diol" [] "C10H18O2" 170.251 0 "C=C(C1(CC(C(CC1)(C)O)O))C"
"Limonene-1-2-epoxides" "a limonene-1,2-epoxide" ["a 1,2-epoxymenth-8-ene"] "C10H16O" 152.236 0 "C=C(C1(CCC2(C(C1)O2)(C)))C"
"Limonenes" "limonene" ["cajeputene", "1,8-p-menthadiene", "1-methyl-4-(1-methylethenyl)cyclohexene", "4-isopropenyl-1-methylcyclohexene", "dipentene"] "C10H16" 136.236 0 "C=C(C1(CCC(/C)=C/C1))C"
"Linalools" "(RS)-linalool" ["linalyl alcohol", "linalool", "3,7-dimethylocta-1,6-dien-3-ol"] "C10H18O" 154.252 0 "C=CC(C)(O)CCC=C(C)C"
"LINAMARIN" "linamarin" ["2-(β-D-glucopyranosyloxy)-2-methylpropanenitrile", "1-cyano-1-methylethyl beta-D-glucoside"] "C10H17NO6" 247.247 0 "CC(C)(C#N)O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1)"
"Linear-Malto-Oligosaccharides" "a linear malto-oligosaccharide" [] null null 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2([C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4([C@H](O[C@H]([C@@H]([C@H]4O)O)O[R])CO))CO))CO)))O"
"Linear-Tetrapyrroles" "a linear tetrapyrrole" [] null null 0 null
"Linoleate-containing-TGs" "a linoleate-containing triacyl-sn-glycerol" ["a linoleate-containing triacylglycerol"] null null 0 "C([C@H](OC([R2])=O)COC(=O)[R1])OC([R3])=O"
"Linoleate-Derived-Metabolites" "a linoleate-derived metabolite" [] null null 0 null
"Linoleoyl-groups" "a [glycerolipid]-linoleate" ["a [glycerolipid]-cis,cis-9,12-octadecadienoate", "a [glycerolipid]-(9Z,12Z)-octadeca-9,12-dienoate", "a [glycerolipid]-9,12-linoleic acid", "a [glycerolipid]-9-cis,12-cis-octadecadienoate", "a linoleoyl-[glycerolipid]"] null null 0 "CCCCC\C=C/C\C=C/CCCCCCCC(=O)[a glycerolipid]"
"Lipid-3E-hexadecenoate" "a [glycerolipid]-(3E)-hexadec-3-enoate" ["a [glycerolipid]-(3E)-hexadecenoic acid", "a [glycerolipid]-trans-3-hexadecenoic acid", "a [glycerolipid]-(3E)-hexadecenoate", "a [glycerolipid]-trans-hexdec-3-enoate"] null null 0 "CCCCCCCCCCCC/C=C/CC(=O)[a glycerolipid]"
"Lipid-A" "a lipid A" [] null null 0 "C(O)[C@H]2(O[C@@H](OC[C@H]1(O[C@H](O[R6])[C@H](N[R4])[C@@H](O[R3])[C@H](O)1))[C@H](N[R2])[C@@H](O[R1])[C@H](O[R5])2)"
"Lipid-A-1-2-aminoethyl-PP" "lipid A 1-(2-aminoethyl diphosphate) (E. coli)" [] "C96H181N3O28P3" 1918.41 -3 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]2([C@H]([C@H](OC[C@H]1(O[C@H](OP(=O)([O-])OP(OCC[NH3+])(=O)[O-])[C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](O)1))O[C@H](CO)[C@H]2OP(=O)([O-])[O-])NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"Lipid-A-1-4prime-2-aminoethyl-PP" "lipid A 1,4'-bis(2-aminoethyl diphosphate) (E. coli)" [] "C98H188N4O31P4" 2042.466 -2 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]2([C@H]([C@H](OC[C@H]1(O[C@H](OP(=O)([O-])OP(OCC[NH3+])(=O)[O-])[C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](O)1))O[C@H](CO)[C@H]2OP(=O)([O-])OP(OCC[NH3+])(=O)[O-])NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"Lipid-A-4prime-2-aminoethyl-PP" "lipid A 4'-(2-aminoethyl diphosphate) (E. coli)" [] "C96H181N3O28P3" 1918.41 -3 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]2([C@H]([C@H](OC[C@H]1(O[C@H](OP([O-])([O-])=O)[C@H](NC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](O)1))O[C@H](CO)[C@H]2OP(=O)([O-])OP(OCC[NH3+])(=O)[O-])NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"Lipid-A-containing-Glycolipids" "a lipid A-containing glycolipid" [] null null -4 "C(O)[C@H]2(O[C@@H](OC[C@H]1(O[C@H](OP([O-])([O-])=O)[C@H](N[R4])[C@@H](O[R3])[C@H](O)1))[C@H](N[R2])[C@@H](O[R1])[C@H](OP([O-])([O-])=O)2)"
"Lipid-A-Disaccharide" "a lipid A disaccharide" ["2-deoxy-2-{[(3R)-3-hydroxyacyl]amino}-3-O-[(3R)-3-hydroxyacyl]-β-D-glucopyranosyl-(1→6)-2-deoxy-3-O-[(3R)-3-hydroxyacyl]-2-{[(3R)-3-hydroxyacyl]amino}-1-O-phospho-α-D-glucopyranose", "tetraacyldisaccharide-1-phosphate (ambiguous)", "a dephospho lipid IV_A"] null null -2 "C(O)[C@H]2(O[C@@H](OC[C@@H]1([C@@H](O)[C@H](OC(C[C@H](O)C[R3])=O)[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O1))[C@H](NC(C[C@H](O)C[R2])=O)[C@@H](OC(=O)C[C@H](O)C[R1])[C@@H]2O)"
"Lipid-dihydrosterculate" "a [phospholipid]-cis-9,10-methyleneoctadecanoate" ["a [phospholipid]-dihydrosterculic acid", "a [phospholipid]-dihydrosterculate"] null null 0 "CCCCCCCC[C@H]1(C[C@H]1CCCCCCCC([a phospholipid])=O)"
"Lipid-hydroxy-fatty-acids" "a hydroxy-fatty-acyl-[lipid]" [] null null 0 "O[a glycerolipid]"
"Lipid-I" "a lipid I" ["an α-MurNAc-[pentapeptide]-diphospho-undecaprenol", "an undecaprenyldiphospho-N-acetylmuramoyl peptide", "an undecaprenyldiphospho-3-O-peptidyl-α-N-acetylmuramate"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C(=O)N[a peptide])C)[C@@H](NC(=O)C)1))([O-])=O)(=O)[O-]"
"LIPID-IV-A" "lipid IV_A (E. coli)" ["2-deoxy-2-{[(3R)-3-hydroxypentadecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-α-D-glucopyranose"] "C68H126N2O23P2" 1401.69 -4 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)1)CO[C@@H]2(O[C@H](CO)[C@H]([C@@H]([C@H]2NC(C[C@H](O)CCCCCCCCCCC)=O)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"Lipid-IVA" "a lipid IV_A" ["2-deoxy-2-{[(3R)-3-hydroxyacyl]amino}-3-O-[(3R)-3-hydroxyacyl]-4-O-phospho-β-D-glucopyranosyl-(1→6)-2-deoxy-3-O-[(3R)-3-hydroxyacyl]-2-{[(3R)-3-hydroxyacyl]amino}-1-O-phospho-α-D-glucopyranose"] null null -4 "C(O)[C@H]2(O[C@@H](OC[C@@H]1([C@@H](O)[C@H](OC(=O)C[C@H](O)C[R3])[C@@H](NC(=O)C[C@H](O)C[R4])[C@@H](OP([O-])([O-])=O)O1))[C@H](NC(C[C@H](O)C[R2])=O)[C@@H](OC(=O)C[C@H](O)C[R1])[C@@H]2OP([O-])([O-])=O)"
"Lipid-linked-13-mannosyl-mannose-oligos" "a lipid-linked α(1->3)-D-mannosyl-D-mannose-oligosaccharide" [] null null 0 null
"Lipid-linked-16-mannosyl-mannose-oligos" "a lipid-linked α(1->6)-D-mannosyl-D-mannose-oligosaccharide" [] null null 0 null
"Lipid-Linked-O-Antigen-Repeat-Units" "a lipid-linked O-antigen repeat unit" [] null null 0 null
"Lipid-sterculate" "a [phospholipid]-sterculate" ["a [phospholipid]-2-octyl-1-cyclopropene-1-octanoate", "a [phospholipid]-sterculic acid"] null null 0 "CCCCCCCCC1(CC(CCCCCCCC([a phospholipid])=O)=1)"
"Lipid-X" "a lipid X" ["2-N-[(3R)-3-hydroxyacyl]-3-O-[(3R)-3-hydroxyacyl]-α-D-glucosamine 1-phosphate"] null null -2 "C([C@H](CC(N[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1OP([O-])(=O)[O-])CO)O)OC(C[C@@H](C[R1])O)=O))=O)O)[R2]"
"Lipids" "a lipid" [] null null 0 "[a lipid]"
"LIPOAMIDE" "lipoamide" ["5-(1,2-dithiolan-3-yl)-pentanamide", "DL-lipoamide", "6,8-dithiooctanoic amide", "5-(1,2-dithiolan-3-yl)valeramide"] "C8H15NOS2" 205.333 0 "C1(C[C@@H](CCCCC(N)=O)SS1)"
"LIPOIC-ACID" "(R)-lipoate" ["α-liponic acid", "5-(1,2-dithiolan-3-yl)-pentanoate", "lipoic acid", "6,8-thioctic acid", "6,8-thioctate", "D-thioctic acid", "D-thioctate"] "C8H13O2S2" 205.309 -1 "C(CCC(=O)[O-])C[C@@H]1(CCSS1)"
"LIPOL-AMP" "lipol-AMP" [] "C18H27N5O7PS2" 520.534 -1 "C1(SS[C@@H](C1)CCCCCOP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])"
"LIPOPEPTIDE" "a lipopeptide" [] null null 0 null
"Lipopolysaccharide-O5-Salmonella" "lipopolysaccharide-O5 (Salmonella)" [] null null 0 null
"Lipopolysaccharides" "a lipopolysaccharide" ["LPS"] null null -10 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]%11([C@H]([C@@H](O[C@H](CO[C@@]%10(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]8(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]7(O[C@H]([C@@H](CO[C@H]1(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)1))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]6(O[C@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](O)[C@H](O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]4(O[C@H](CO[C@H]3(OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)3))[C@@H](O[a lipid-linked O antigen])[C@H](O)[C@@H](O)4))5))[C@@H](O)6))[C@H](O)7))[C@H](O)8))[C@H](O[C@]9(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C9)C(=O)[O-])C%10))[C@H]%11OP([O-])([O-])=O)OC[C@@H]%12([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OP([O-])([O-])=O)O%12))NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)"
"Lipoprotein-signal-peptide" "a lipoprotein signal peptide" [] null null 0 null
"LIPOYL-AMP" "[(R)-lipoyl]adenylate" ["lipoyl-AMP", "lipoyl-adenylate"] "C18H25N5O8PS2" 534.518 -1 "C1(SS[C@@H](C1)CCCCC(=O)OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])"
"Lipoyl-Protein-L-Lysine" "a [lipoyl-carrier protein]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a [lipoyl-carrier protein]])N[a [lipoyl-carrier protein]]"
"Lipoyl-Protein-N6-lipoyllysine" "a [lipoyl-carrier protein]-N⁶-[(R)-lipoyl]-L-lysine" ["protein N6-(lipoyl)lysine", "lipoyl-domain", "a lipoylated protein lipoyl-domain", "an [enzyme] N⁶-(lipoyl)lysine", "an enzyme N⁶-(lipoyl)lysine"] null null 0 "C(NC(CCCC[C@@H]1(SSCC1))=O)CCC[C@H](N[a [lipoyl-carrier protein]])C(=O)[a [lipoyl-carrier protein]]"
"Lividomycins" "a lividomycin" [] null null 0 null
"LL-DIAMINOPIMELATE" "L,L-diaminopimelate" ["L,L-A2pm", "L,L-DAP", "L,L-2,6-diaminopimelate", "L,L-2,6-diaminoheptanedioate"] "C7H14N2O4" 190.199 0 "C([C@H](CCC[C@@H](C([O-])=O)[NH3+])[NH3+])([O-])=O"
"Long-Chain-2-Enoyl-CoAs" "a long-chain 2-enoyl-CoA" ["a long-chain Δ²-enoyl-CoA", "a long-chain 2,3-dehydroacyl-CoA"] null null -4 "C([R])CCCCCCCCC\C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Long-Chain-234-Saturated-acyl-CoAs" "a long-chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C(CCCCCCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Long-Chain-234-Saturated-Fatty-Acids" "a long-chain 2,3,4-saturated fatty acid" [] null null -1 "C(CCCCCCCCCCCC([O-])=O)[R]"
"Long-Chain-3-Hydroxy-Fatty-Acyl-CoAs" "a long-chain 3-hydroxy fatty acyl-CoA" [] null null -4 "C(CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])[R]"
"Long-Chain-3-Hydroxyacyl-CoAs" "a long-chain (3R)-3-hydroxyacyl-CoA" ["a long-chainD-3-hydroxyacyl-CoA", "a long-chain(R)-hydroxyacyl-CoA", "a long-chain cis-3-hydroxyacyl-CoA", "a long-chain 3-hydroxyacyl-CoA"] null null -4 "C([R])[C@@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Long-Chain-3S-Hydroxyacyl-CoAs" "a long-chain (3S)-3-hydroxyacyl-CoA" ["a long-chain-L-3-hydroxyacyl-CoA", "a long-chain (S)-hydroxyacyl-CoA"] null null -4 "C(CCCCCCCCC[C@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Long-Chain-Acyl-CoAs" "a long-chain fatty acyl-CoA" [] null null -4 "C(CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])[R]"
"Long-Chain-Acyl-Ethyl-Esters" "a long-chain acyl ethyl ester" ["FAEE", "a long-chain acyl-ethyl ester"] null null 0 "C(CCCCCCCCCCCC(=O)OCC)[R]"
"Long-chain-alcohols" "a long-chain fatty alcohol" ["a fatty alcohol"] null null 0 "C(CCCCCCCCCCCCO)[R]"
"Long-Chain-Aldehydes" "a long-chain fatty aldehyde" ["a long-chain aldehyde"] null null 0 "C(CCCCCCCCCCCC=O)[R]"
"Long-Chain-Alkanes" "a long-chain alkane" [] null null 0 "C(CCCCCCCCCCCC)[R]"
"Long-Chain-Ceramides" "a long-chain ceramide" [] null null 0 "C(CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[R1])[R2]"
"Long-chain-cholesterol-esters" "a long-chain acyl-cholesterol ester" [] null null 0 "C(CCCCCCCCCCCC(=O)O[C@H]1(CC[C@@]2(C)(C(/C1)=C/C[C@@H]3([C@@H]2CC[C@]4(C)([C@@H]([C@@H](CCCC(C)C)C)CC[C@@H]34)))))[R]"
"Long-Chain-Fatty-Acids" "a long-chain fatty acid" ["LCFA"] null null -1 "C(CCCCCCCCCCCC([O-])=O)[R]"
"Long-chain-fatty-acyl-AMPs" "a long-chain fatty-acyl adenylate ester" [] null null -1 "C(CCCCCCCCCCCC(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])=O)[R]"
"LONG-CHAIN-KETONE" "a ketone" ["RCHOR'"] null null 0 "C([R1])C(C[R2])=O"
"Long-Chain-oxoacyl-CoAs" "a long-chain 3-oxoacyl-CoA" ["a long-chain 3-ketoacyl-CoA", "a long-chain β-ketoacyl-CoA"] null null -4 "C(CCCCCCCCCC(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Long-Chain-Polyphosphate" "long chain polyphosphate" ["(phosphate)_(n)", "(phosphate)_(n+1)", "(phosphate)_(n-1)", "(polyphosphate)_(n)", "(polyphosphate)_(n+1)", "(polyphosphate)_(n-1)", "PolyP", "inorganic polyphosphate", "(polyphosphate)_(n-2)"] null null -6 "O(P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[R]"
"Long-Chain-Steryl-Esters" "a long-chain 3-hydroxysterol ester" [] null null 0 "C(CCCCCCCCCCCC(=O)OC4(CCC2(C)(C(CCC1(C3(CCC([R2])C(C)(CCC12)3)))C4)))[R1]"
"Long-Chain-Trans-23-Dehydroacyl-CoA" "a long-chain (2E)-2-enoyl-CoA" ["a long-chain trans-2,3-didehydroacyl-CoA", "a long-chain trans-2-enoyl-CoA", "a long-chain trans-Δ²-enoyl-CoA", "a long-chain trans-didehydroacyl-CoA", "a long-chain trans-2,3-dehydroacyl-CoA"] null null -4 "C(CCCCCCCCC/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Long-linear-glucans" "a long-linear α-D-glucan" [] null null 0 null
"LOS" "a lipid A-core oligosaccharide" ["a rough-form LPS", "an (R)-form LPS", "a lipooligosaccharide", "a lipid A-core", "a core oligosaccharide-lipid A", "a rough-form lipopolysaccharide"] null null 0 null
"Lower-case-i-Antigens" "an i antigen" ["a β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,3)-β-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl-[glycoprotein]", "a β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-R", "an i histo-blood group antigen", "a β-D-Gal-(1→4)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-GlcNAc-R"] null null 0 "CC(=O)N[C@H]4([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](NC(C)=O)2))[C@@H](O)3))[C@H](O)4)"
"LPS-Core-Oligosaccharides" "a lipopolysaccharide core oligosaccharide" [] null null 0 null
"LPS-with-pentaacyl-lipidA" "a lipopolysaccharide with pentaacyl-lipid A" [] null null -10 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]%12(O[C@H](CO[C@@]%11(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]9(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]8(O[C@H]([C@@H](CO[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)2))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]7(O[C@H](CO[C@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))[C@@H](O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]5(O[C@H](CO[C@H]4(OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O[a lipid-linked O antigen])[C@H](O)[C@@H](O)5))6))[C@@H](O)7))[C@H](O)8))[C@H](O)9))[C@H](O[C@]%10(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%10)C(=O)[O-])C%11))[C@H]([C@@H]([C@H]%12NC(C[C@H](OC(CCCCCCCCCCC)=O)CCCCCCCCCCC)=O)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"LPS-with-tetraacyl-lipidA" "a lipopolysaccharide with tetraacyl lipid A" ["a lipopolysaccharide with lipid IV_A"] null null -10 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(C[C@H](O)CCCCCCCCCCC)=O)1)CO[C@@H]%12(O[C@H](CO[C@@]%11(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O[C@H]9(O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]8(O[C@H]([C@@H](CO[C@H]2(O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)2))O)[C@@H](OP([O-])(=O)[O-])[C@H](O[C@H]7(O[C@H](CO[C@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))[C@@H](O)[C@H](O[C@H]6(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@H]5(O[C@H](CO[C@H]4(OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)4))[C@@H](O[a lipid-linked O antigen])[C@H](O)[C@@H](O)5))6))[C@@H](O)7))[C@H](O)8))[C@H](O)9))[C@H](O[C@]%10(O[C@H]([C@@H](CO)O)[C@H](O)[C@H](O)C%10)C(=O)[O-])C%11))[C@H]([C@@H]([C@H]%12NC(C[C@H](O)CCCCCCCCCCC)=O)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"Luciferins" "a luciferin" [] null null 0 null
"LuxE-long-chain-fatty-acyl-L-cysteine" "a [LuxE]-S-(long-chain fatty acyl)-L-cysteine" ["an [acyl-protein synthetase]-S-(long-chain fatty acyl)-L-cysteine"] null null 0 "C(CCCCCCCCCCCC(=O)SC[C@@H](C([a LuxE long-chain-fatty-acid--protein ligase])=O)N[a LuxE long-chain-fatty-acid--protein ligase])[R]"
"LYS" "L-lysine" ["K", "lysine", "L-lys", "2,6-diaminohexanoic acid", "lysine acid", "lys"] "C6H15N2O2" 147.197 1 "C([NH3+])CCC[C@H]([NH3+])C([O-])=O"
"Lysidine-tRNA-Ile2" "a lysidine³⁴ in tRNA^Ile2" ["a [tRNA^Ile2]-N⁶-(4-amino-1-β-D-ribofuranosylpyrimidin-2-ylidene)-L-lysine³⁴", "a [tRNA^Ile2]-lysidine³⁴"] null null -2 "C(OP(=O)([O-])O[tRNA^Ile2])[C@H]2(O[C@@H](N1(\C=C/C(\N=C(NCCCC[C@H]([NH3+])C([O-])=O)/1)=N))[C@H](O)[C@H](OP(=O)(O[tRNA^Ile2])[O-])2)"
"Lysine-or-DAP" "an L-lysine or meso-2,6-diaminoheptanedioate" [] null null 1 "[C@@H]([NH3+])([R])CCC[C@H]([NH3+])C(=O)[O-]"
"Lyso-Form-Lipoprotein-Cysteine" "an N-acyl-[lipoprotein]-(S-acylglyceryl)-L-cysteine" ["a [lyso-form lipoprotein] L-cysteine"] null null 0 "C(=O)([a prolipoprotein])[C@@H](NC(=O)[R2])CSC[C@@H](O)COC([R1])=O"
"Lyso-Glycosphingolipids" "a lyso-glycosphingolipid" [] null null 1 "C(O[R2])[C@H]([NH3+])[C@H](O)[R1]"
"LYSO-ORNITHINE-LIPIDS" "a lyso-ornithine lipid" ["an N^α-[(3R)-3-hydroxyacyl]-L-ornithine"] null null 0 "C([R])[C@@H](O)CC(=O)N[C@H](C([O-])=O)CCC[NH3+]"
"Lysophosphatidates" "a lysophosphatidate" [] null null 0 null
"Lysophosphatidylcholines" "a lysophosphatidylcholine" ["lysoPC"] null null 0 null
"Lysophosphatidylcholines-16-0" "lysophosphatidylcholine-16:0" ["lysoPC-16:0", "lysoPC16:0"] null null 0 null
"Lysophosphatidylcholines-16-1" "lysophosphatidylcholine-16:1" ["lysoPC-16:1", "lysoPC16:1"] null null 0 null
"Lysophosphatidylcholines-18-0" "lysophosphatidylcholine-18:0" ["lysoPC-18:0", "lysoPC18:0"] null null 0 null
"Lysophosphatidylcholines-18-1" "lysophosphatidylcholine-18:1" ["lysoPC-18:1", "lysoPC18:1"] null null 0 null
"Lysophosphatidylcholines-18-2" "lysophosphatidylcholine-18:2" ["lysoPC-18:2", "lysoPC18:2"] null null 0 null
"Lysophosphatidylcholines-18-3" "lysophosphatidylcholine-18:3" ["lysoPC-18:3", "lysoPC18:3"] null null 0 null
"Lysophosphatidylethanolamines" "a lysophosphatidylethanolamine" ["lysoPE"] null null 0 null
"Lysophosphatidylethanolamines-16-0" "a lysophosphatidylethanolamine-16:0" ["lysoPE-16:0", "lysoPE16:0"] null null 0 null
"Lysophosphatidylethanolamines-16-1" "lysophosphatidylethanolamine-16:1" ["lysoPE-16:1", "lysoPE16:1"] null null 0 null
"Lysophosphatidylethanolamines-18-1" "lysophosphatidylethanolamine-18:1" ["lysoPE-18:1", "lysoPE18:1"] null null 0 null
"Lysophosphatidylethanolamines-18-2" "a lysophosphatidylethanolamine-18:2" ["lysoPE-18:2", "lysoPE18:2"] null null 0 null
"Lysophosphatidylethanolamines-18-3" "lysophosphatidylethanolamine-18:3" ["lysoPE-18:3", "lysoPE18:3"] null null 0 null
"Lysophosphatidylglycerols" "a lysophosphatidylglycerol" ["lysoPG"] null null 0 null
"Lysophosphatidylglycerols-18-1" "a lysophosphatidylglycerol-18:1" ["lysoPG-18:1", "lysoPG18:1"] null null 0 null
"Lysophosphatidylglycerols-18-2" "lysophosphatidylglycerol-18:2" ["lysoPG-18:2", "lysoPG18:2"] null null 0 null
"Lysophosphatidylglycerols-18-3" "lysophosphatidylglycerol-18:3" ["lysoPG-18:3", "lysoPG18:3"] null null 0 null
"Lysophospholipids" "a lysophospholipid" ["a monacyl-sn-glycero-3-phospho-(1'-sn-glycerol)"] null null 0 null
"LYSOSOMAL-ENZYME-D-MANNOSE" "an α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-L-asparaginyl-[lysosomal protein]" [] null null 0 "CC(=O)N[C@H]%10(C(O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO)O)))[C@@H](CO)O9)O))[C@H](O)%10)NC(=O)CC(N[a lysosomal protein])C([a lysosomal protein])=O)"
"LYSOSOMAL-ENZYME-N-ETCETERA-MANNOSE" "an α-D-GlcNAc-(phospho)-6-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-L-asparaginyl-[lysosomal protein]" [] null null -1 "CC(=O)N[C@H]%11(C(O[C@H](CO)[C@@H](O[C@H]%10([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]9([C@@H](O[C@@H]8([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](COP(=O)([O-])O[C@@H]6([C@@H]([C@@H](O)[C@H](O)[C@@H](CO)O6)NC(=O)C))O7)O))[C@H]([C@H](O)[C@H](O8)CO)O))[C@@H](O)[C@@H]([C@H](O9)CO)O)))[C@@H](CO)O%10)O))[C@H](O)%11)NC(=O)C[C@H](N[a lysosomal protein])C([a lysosomal protein])=O)"
"LysW-Alpha-Aminoadipate" "an [amino-group carrier protein]-C-terminal-[N-(1,4-dicarboxybutyl)-L-glutamine]" ["an [amino-group carrier protein]-C-terminal-γ-(L-2-aminoadip-2-yl)-L-glutamate", "an [amino-group carrier protein]-C-terminal-[N-(1,4-dicarboxybutan-1-yl)-L-glutamine]"] null null -3 "C(=O)(N[C@H](C(=O)[O-])CCCC([O-])=O)CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-Alpha-Aminoadipate-Phosphate" "an [amino-group carrier protein]-C-terminal-{N-[1-carboxy-5-oxo-5-(phosphooxy)pentyl]-L-glutamine}" ["an [amino-group carrier protein]-C-terminal-γ-(6-phospho-L-2-aminoadip-2-yl)-L-glutamate", "an [amino-group carrier protein]-C-terminal-{N-[1-carboxy-5-oxo-5-(phosphooxy)pentan-1-yl]-L-glutamine}"] null null -4 "C(=O)(N[C@H](C(=O)[O-])CCCC(OP([O-])(=O)[O-])=O)CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-Alpha-Aminoadipate-Semialdehyde" "an [amino-group carrier protein]-C-terminal-[N-(1-carboxy-5-oxopentyl)-L-glutamine]" ["an [amino-group carrier protein]-C-terminal-γ-(L-2-aminoadipate semialdehyde-2-yl)-L-glutamate", "an [amino-group carrier protein]-C-terminal-N-(1-carboxy-5-oxopentan-1-yl)-L-glutamine"] null null -2 "C(=O)CCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-C-Terminal-L-Glutamate" "an [amino-group carrier protein]-C-terminal-L-glutamate" [] null null -2 "C(=O)([O-])CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-L-glutamate" "an [amino-group carrier protein]-C-terminal-γ-(L-glutamyl)-L-glutamate" [] null null -3 "C(=O)(N[C@H](C(=O)[O-])CCC(=O)[O-])CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-L-glutamate-5-phosphate" "an [amino-group carrier protein]-C-terminal-γ-(5-phospho-L-glutamyl)-L-glutamate" [] null null -4 "C(=O)(N[C@H](C(=O)[O-])CCC(=O)OP([O-])(=O)[O-])CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-L-glutamate-5-semialdehyde" "an [amino-group carrier protein]-C-terminal-γ-(L-glutamate 5-semialdehyde-2-yl)-L-glutamate" [] null null -2 "C(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-L-lysine" "an [amino-group carrier protein]-C-terminal-[γ-(L-lysyl)-L-glutamate]" [] null null -1 "C([NH3+])CCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])N[amino group carrier protein]"
"LysW-L-ornithine" "an [amino-group carrier protein]-C-terminal-γ-(L-ornithyl)-L-glutamate" [] null null -1 "C(CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])N[amino group carrier protein])[NH3+]"
"Lyxose" "lyxose" [] null null 0 null
"Maackiain" "maackiain" ["6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol", "3-hydroxy-8,9-methylenedioxypterocarpane"] "C16H12O5" 284.268 0 "C4(Oc1(cc(O)ccc1C5(Oc3(cc2(OCOc2cc3C45)))))"
"Macrocycles" "a macrocycle" [] null null 0 null
"Macrolide-Antibiotics" "a macrolide antibiotic" [] null null 0 null
"Macrolides" "a macrolide" [] null null 0 null
"Magnesium-Porphyrins" "a magnesium porphyrin" [] null null 0 null
"Magnesium-Tetrapyrroles" "a magnesium tetrapyrrole" [] null null 0 null
"MAL" "(S)-malate" ["(S)-malic acid", "L-apple acid", "L-malic acid", "L-hydroxysuccinic acid", "L-hydroxybutanedioic acid", "L-malate"] "C4H4O5" 132.073 -2 "C(=O)([O-])C[C@H](O)C([O-])=O"
"MALEATE" "maleate" ["maleic acid", "cis-butenedioic acid"] "C4H2O4" 114.057 -2 "C([O-])(=O)\C=C/C([O-])=O"
"MALONATE" "malonate" ["malonyl", "propanedioic acid", "malonic acid"] "C3H2O4" 102.046 -2 "C(C([O-])=O)C([O-])=O"
"MALONATE-S-ALD" "3-oxopropanoate" ["malonate semialdehyde", "malonic semialdehyde"] "C3H3O3" 87.055 -1 "C(=O)CC([O-])=O"
"MALONYL-COA" "malonyl-CoA" ["malonyl coenzyme A"] "C24H33N7O19P3S" 848.541 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-])COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Malto-Oligosaccharides" "a maltooligosaccharide" ["a (1→4)-α-D-glucooligosaccharide"] null null 0 null
"Maltodextrins" "a maltodextrin" ["4-{(1,4)-α-D-glucosyl}_(n-1)-D-glucose", "maltodextrins", "maltodextrin_(n)", "linear maltodextrin"] null null 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O[R])O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](OC([C@@H]([C@H]3O)O)O)CO))CO)))O"
"MALTOHEXAOSE" "maltohexaose" [] "C36H62O31" 990.867 0 "C([C@H]6(O[C@H](O[C@@H]5([C@H](O[C@H](O[C@@H]4([C@H](O[C@H](O[C@@H]1([C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](OC([C@@H]([C@H]3O)O)O)CO))CO))CO))[C@@H]([C@H]4O)O)CO))[C@@H]([C@H]5O)O)CO))[C@@H]([C@H]([C@@H]6O)O)O))O"
"MALTOOLIGOSYLTREHALOSE" "a maltooligosyl-trehalose" ["1-α-D-{(1,4)-α-D-glucosyl}_(n-1)-α-D-glucopyranoside"] null null 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O[R])O)O)O[C@@H]3([C@H](O[C@H](O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O))[C@@H]([C@H]3O)O)CO)))O"
"MALTOPENTAOSE" "maltopentaose" [] "C30H52O26" 828.725 0 "C([C@H]5(O[C@H](O[C@@H]4([C@H](O[C@H](O[C@@H]1([C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](OC([C@@H]([C@H]3O)O)O)CO))CO))CO))[C@@H]([C@H]4O)O)CO))[C@@H]([C@H]([C@@H]5O)O)O))O"
"MALTOSE" "maltose" ["α-D-glucopyranose-(1→4)-D-glucopyranose"] "C12H22O11" 342.299 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2([C@H](OC([C@@H]([C@H]2O)O)O)CO)))O"
"Maltose-phosphates" "a maltose phosphate" [] null null 0 null
"MALTOTETRAOSE" "maltotetraose" [] "C24H42O21" 666.583 0 "C([C@H]4(O[C@H](O[C@@H]3([C@H](O[C@H](O[C@@H]2([C@H](O[C@H](O[C@@H]1([C@H](OC(O)[C@@H]([C@H]1O)O)CO))[C@@H]([C@H]2O)O)CO))[C@@H]([C@H]3O)O)CO))[C@@H]([C@@H](O)[C@@H]4O)O))O"
"MALTOTRIOSE" "maltotriose" ["amylotriose"] "C18H32O16" 504.441 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](OC([C@@H]([C@H]3O)O)O)CO))CO)))O"
"Man-12-Man-12-Man-Proteins" "an α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-3-O-(Ser/Thr)-[protein]" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])C([R])O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))2))3)"
"Man-12-Man-Proteins" "an α-D-Man-(1→2)-α-D-Man-3-O-(Ser/Thr)-[protein]" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])C([R])O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))2)"
"Man-13-Man-12-Man-12-Man-Proteins" "an α-D-Man-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-3-O-(Ser/Thr)-[protein]" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])C([R])O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))[C@H](O)2))3))4)"
"Man-13-Man-13-Man-12-Man-12-Man-Proteins" "an α-D-Man-(1→3)-α-D-Man-(1→3)-α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-3-O-(Ser/Thr)-[protein]" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])C([R])O[C@H]5(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O[C@H]3(O[C@H](CO)[C@@H](O)[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))[C@H](O)2))[C@H](O)3))4))5)"
"Man-16-Man8GlcNAc2-proteins" "Man₉GlcNAc₂-[protein] (isomer 9A_1,2,3,4B_1,3)" ["an α-D-Man-(1→2)-α-D-Man-(1→2)-[α-D-Man-(1→6)]-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-[protein]-L-asparagine", "Man₉GlcNAc₂-protein", "a [protein]-L-asparagine-[(mannosyl)₉(N-acetylglucosaminyl)₂]"] null null 0 "CC(N[C@H]%11(C(NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%10([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO[C@@H]9([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O9)O))O)))[C@@H](CO)O%10)O))[C@H](O)%11))=O"
"Man10GlcNAc2-proteins" "a [protein]-L-asparagine-[(mannosyl)₁₀(N-acetylglucosaminyl)₂] (isomer 8A_1,2,3,4B_1,2,4)" ["an α-D-Man-(1→2)-α-D-Man-(1→2)-[α-D-Man-(1→6)]-α-D-Man-(1→3)-[α-D-Man-(1→2)-[α-D-Man-(1→6)-]-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-[protein]-L-asparagine", "Man₁₀GlcNAc₂-protein"] null null 0 "CC(N[C@H]%12(C(NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%11([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](CO[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O))O6)O)))O[C@@H]9([C@@H](O[C@@H]8([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O))[C@H]([C@H](O)[C@H](O8)CO)O))[C@@H](O)[C@@H]([C@H](O9)CO[C@@H]%10([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O%10)O))O)))[C@@H](CO)O%11)O))[C@H](O)%12))=O"
"Man3-GlcNAc3-Xyl-Proteins" "a β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-N-Asn-[protein]" ["Man₃GlcNAc₃Xyl-[protein]"] null null 0 "CC(N[C@H]7([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O[C@H]2([C@@H](O[C@@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1))[C@H]([C@H](O)[C@H](O2)CO[C@@H]3([C@@H](O)[C@H]([C@H](O)[C@H](O3)CO)O))O[C@@H]5([C@@H](O[C@H]4([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O4)O))[C@@H](O)[C@@H]([C@H](O5)CO)O)))[C@@H](CO)O6)O))[C@H](O)7))=O"
"Man3-GlcNAc4-Xyl-Fuc-Gal2-Proteins" "a β-D-Gal-(1→3)-β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-Gal-(1→3)-β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc-N-Asn-[protein]" [] null null 0 "C[C@@H]%11(O[C@@H](O[C@H]1([C@@H]([C@@H](CO)O[C@@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)[C@H](NC(=O)C)1)O[C@H]%10([C@H](NC(=O)C)[C@H]([C@H](O[C@H]3([C@@H](O[C@@H]2(OC[C@@H](O)[C@H](O)[C@@H](O)2))[C@H]([C@H](O)[C@H](O3)CO[C@@H]6([C@@H](O[C@@H]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)5))NC(C)=O))[C@H]([C@H](O)[C@H](O6)CO)O))O[C@@H]9([C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O7)O[C@@H]8(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)8)))[C@@H](O)[C@@H]([C@H](O9)CO)O)))[C@@H](CO)O%10)O)))[C@H]([C@@H]([C@@H]%11O)O)O)"
"Man3-GlcNAc4-Xyl-Fuc3-Gal2-Proteins" "a β-D-Gal-(1→3)-[α-L-Fuc-(1→4)]-β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-Gal-(1→3)-[α-L-Fuc-(1→4)]-β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc-N-Asn-[protein]" [] null null 0 "C[C@H]%13([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]%11([C@@H]([C@H]([C@@H](O[C@@H]%10([C@@H](OC[C@H]5(O[C@@H](O[C@H]3([C@@H]([C@H]([C@H](O[C@@H]2([C@@H](CO)O[C@@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)[C@H](NC(=O)C)[C@@H](O[C@@H]1(O[C@H]([C@H]([C@H]([C@@H]1O)O)O)C))2))O[C@@H]3CO)NC(=O)C)O))[C@@H](O[C@@H]4(OC[C@@H](O)[C@H](O)[C@@H](O)4))[C@H]([C@H](O)5)O[C@@H]9([C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@@H]6(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)6))[C@@H](CO)O7)O[C@@H]8(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)8)))[C@@H](O)[C@@H]([C@H](O9)CO)O)))O[C@@H]([C@H]([C@@H]%10O)O)CO))O[C@@H]%11CO)NC(C)=O)O[C@@H]%12(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)%12)))O%13)"
"Man5-GlcNAc3-Xyl-Proteins" "a β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-α-D-GlcNAc-N-Asn-[protein]" ["Man₅GlcNAc₃Xyl-[protein]"] null null 0 "CC(N[C@H]9([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]2([C@@H](O[C@@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1))[C@H]([C@H](O)[C@H](O2)CO[C@@H]3([C@@H](O)[C@H]([C@H](O)[C@H](O3)CO[C@H]4(O[C@@H]([C@H]([C@@H]([C@@H]4O)O)O)CO))O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]7([C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O))[C@H](O)9))=O"
"Man6-GlcNAc2-protein-A12B2" "Man₆(GlcNAc)₂-[protein] (isomer 6A_1,2B₂)" ["an α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "a [(mannosyl)₆(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 6A_1,2B₂)"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]6([C@@H](O)[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)8))=O"
"Man6GlcNAc2-protein-A123" "Man₆(GlcNAc)₂-[protein] (isomer 6A_1,2,3)" ["an α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "a [(mannosyl)₆(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 6A_1,2,3)"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]4([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O4)O)))O[C@@H]6([C@@H](O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@H](O5)CO)O))[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)8))=O"
"Man6GlcNAc2-protein-A12B1" "Man₆(GlcNAc)₂-[protein] (isomer 6A_1,2B₁)" ["an α-D-Man-(1→3)-[α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "[(mannosyl)₆(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 6A_1,2B₁)"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]6([C@@H](O)[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)8))=O"
"Man7GlcNAc2-protein-A123B1" "Man₇(GlcNAc)₂-protein (isomer 7A_1,2,3B₁)" ["an α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "a [(mannosyl)₇(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 7A_1,2,3B₁)"] null null 0 "CC(N[C@H]9([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@H](O6)CO)O))[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O))[C@H](O)9))=O"
"Man7GlcNAc2-protein-A123B2" "Man₇GlcNAc₂-[protein] (isomer 7A_1,2,3B₂)" ["a [(mannosyl)₇(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 7A_1,2,3B₂)", "an α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]"] null null 0 "CC(N[C@H]9([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@H](O6)CO)O))[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O))[C@H](O)9))=O"
"Man7GlcNAc2-protein-A123B3" "Man₇(GlcNAc)₂-[protein] (isomer 7A_1,2,3B₃)" ["an α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "a [(mannosyl)₇(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 7A_1,2,3B₃)"] null null 0 "CC(N[C@H]9([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]4([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O4)O)))O[C@@H]7([C@@H](O[C@@H]6([C@@H](O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@H](O6)CO)O))[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O))[C@H](O)9))=O"
"Man7GlcNAc2-protein-A12B12" "Man₇(GlcNAc)₂-[protein] (isomer 7A_1,2B_1,2)" ["an α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-L-asparaginyl-[protein]", "a [(mannosyl)₇(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 7A_1,2B_1,2)"] null null 0 "CC(N[C@H]9([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]7([C@@H](O)[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O))[C@H](O)9))=O"
"Man8-GlcNAc2-protein-A123B12" "Man₈(GlcNAc)₂-[protein] (isomer 8A_1,2,3B_1,2)" ["an α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-N-Asn-[protein]", "a [(mannosyl)₈(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 8A_1,2,3B_1,2)"] null null 0 "CC(N[C@H]%10([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO)O)))[C@@H](CO)O9)O))[C@H](O)%10))=O"
"Man8GlcNAc2-protein-A123B13" "Man₈(GlcNAc)₂-[protein] (isomer 8A_1,2,3B_1,3)" ["an [α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-{α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)}-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc]-N-Asn-[protein]", "a [(mannosyl)₈(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 8A_1,2,3B_1,3)"] null null 0 "CC(N[C@H]%10([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]5([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO)O)))[C@@H](CO)O9)O))[C@H](O)%10))=O"
"Man8GlcNAc2-protein-A123B23" "Man₈(GlcNAc)₂-[protein] (isomer 8A_1,2,3B_2,3)" ["an α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc-N-Asn-[protein]", "a [(mannosyl)₈(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein] (isomer 8A_1,2,3B_2,3)"] null null 0 "CC(N[C@H]%10([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]9([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]5([C@@H](O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))[C@H]([C@H](O)[C@@H](CO)O5)O)))O[C@@H]8([C@@H](O[C@@H]7([C@@H](O[C@@H]6([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@H]([C@H](O)[C@H](O7)CO)O))[C@@H](O)[C@@H]([C@H](O8)CO)O)))[C@@H](CO)O9)O))[C@H](O)%10))=O"
"Man9GlcNAc2-proteins" "Man₉GlcNAc₂-[protein] (isomer 9A_1,2,3B_1,2,3)" ["an [α-D-Man-(1→2)-α-D-Man-(1→2)-α-D-Man-(1→3)-{α-D-Man-(1→2)-α-D-Man-(1→3)-[α-D-Man-(1→2)-α-D-Man-(1→6)]-α-D-Man-(1→6)}-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc]-N-Asn-[protein]", "a [(mannosyl)₉(N-acetylglucosaminyl)₂]-L-asparaginyl-[protein]"] null null 0 "CC(N[C@H]%11([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]%10([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O[C@@H]4([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O4)O))O)O)CO))O[C@@H]6([C@@H](O[C@@H]5([C@H]([C@@H](O)[C@H](O)[C@@H](CO)O5)O))[C@H]([C@H](O)[C@@H](CO)O6)O)))O[C@@H]9([C@@H](O[C@@H]8([C@@H](O[C@@H]7([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O7)O))[C@H]([C@H](O)[C@H](O8)CO)O))[C@@H](O)[C@@H]([C@H](O9)CO)O)))[C@@H](CO)O%10)O))[C@H](O)%11))=O"
"MANDELONITRILE" "mandelonitrile" [] "C8H7NO" 133.149 0 "C(C(c1(ccccc1))O)#N"
"Mannans" "a mannan" ["mannan"] null null 0 null
"MANNITOL" "D-mannitol" ["D-mitobronitol", "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol"] "C6H14O6" 182.173 0 "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O"
"MANNITOL-1P" "D-mannitol 1-phosphate" ["mannitol-1-P"] "C6H13O9P" 260.137 -2 "C([C@H]([C@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)O)O"
"Mannobiose" "a mannobiose" [] null null 0 null
"Mannolipids" "a mannolipid" [] null null 0 null
"MANNOSE" "D-mannose" [] "C6H12O6" 180.157 0 "C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
"MANNOSE-1P" "α-D-mannose 1-phosphate" ["mannose-1-phosphate", "D-mannose-1-phosphate", "mannose-1-P", "α-D-mannopyranose 1-phosphate"] "C6H11O9P" 258.121 -2 "C(O)[C@H]1(O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@H](O)1)"
"Mannose-6-phosphate" "D-mannose 6-phosphate" ["D-mannose-6-P"] "C6H11O9P" 258.121 -2 "C(=O)[C@H]([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])O)O)O)O"
"MANNOSE-6P" "α-D-mannopyranose 6-phosphate" ["α-D-mannose-6-P"] "C6H11O9P" 258.121 -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1)"
"Mannoses" "mannose" [] null null 0 null
"MANNOSYL-ETCETERA-MANNOSYL-R" "α-D-mannosyl-1,6-(N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3)-β-D-mannosyl-[protein]" ["α-D-mannosyl-1,6-(N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3)-β-D-mannosyl-R"] null null 0 "CC(N[C@H]4([C@H](O[C@@H]3([C@@H](O[C@@H]1([C@@H]([C@@H](O[C@@H]([C@H]1O)CO[C@@H]2([C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O))OC([R])[C@@H](C(=O)[a protein])N[a protein])O))O[C@@H]([C@H]([C@@H]3O)O)CO))O[C@@H]([C@H]([C@@H]4O)O)CO))=O"
"Mannosyl3-N-acetyl-glucosamine2-R" "a (mannosyl)₃-(N-acetylglucosaminyl)-R" ["Man₃GlcNAc-R"] null null 0 "CC(=O)N[C@H]3([C@H](O[C@@H]1([C@H](O)[C@H](O[R])O[C@@H]([C@@H](O)1)CO[C@H]2(O[C@@H](C(O)C(O)[C@H](O)2)CO)))O[C@H](CO)[C@@H](O)[C@H](O)3)"
"Mannosyl5-N-acetyl-glucosamine2-R" "Man₅(GlcNAc)₃-[protein]" ["a [β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-{α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)}-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc]-N-Asn-[protein]", "2M₅hy N-glycan"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]4([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O4)O)))O[C@@H]6([C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)8))=O"
"Mannosyl5-N-Glycans" "Man₅(GlcNAc)₂-[protein] (isomer 5A_1,2)" ["an [α-D-Man-(1→3)-{α-D-Man-(1→3)-[α-D-Man-(1→6)]-α-D-Man-(1→6)}-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc]-N-Asn-[protein]", "a [(mannosyl)₅(N-acetylglucosaminyl)₂]-L-asparginyl-[protein] (isomer 5A_1,2)", "M₅ N-glycan"] null null 0 "CC(N[C@H]7([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@H]3(O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO))O[C@@H]4([C@@H](O)[C@H]([C@H](O)[C@@H](CO)O4)O)))O[C@@H]5([C@@H](O)[C@@H](O)[C@@H]([C@H](O5)CO)O)))[C@@H](CO)O6)O))[C@H](O)7))=O"
"Mannosylinositol-phosphorylceramides" "a mannosylinositol phosphorylceramide" [] null null 0 "[C@H]([R1])(O)[C@@H](NC([R2])=O)COP(O[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))2))(=O)O"
"Mannuronate" "mannuronate" [] "C6H9O7" 193.133 -1 "C(=O)[C@H]([C@@H](O)[C@H](O)[C@@H](C([O-])=O)O)O"
"MAP-Kinase-L-Phosphothreonine" "a [mitogen-activated protein kinase] L-threonine phosphate" [] null null -2 "C[C@@H](OP([O-])(=O)[O-])[C@H](N[a mitogen-activated protein kinase])C(=O)[a mitogen-activated protein kinase]"
"MAP-Kinase-L-Phosphotyrosine" "a [mitogen-activated protein kinase] L-tyrosine phosphate" [] null null -2 "C(=O)([a mitogen-activated protein kinase])[C@H](Cc1(ccc(OP([O-])([O-])=O)cc1))N[a mitogen-activated protein kinase]"
"MAP-Kinase-L-Tyr" "a [mitogen-activated protein kinase]-L-tyrosine" [] null null 0 "C(=O)([a mitogen-activated protein kinase])[C@H](Cc1(ccc(O)cc1))N[a mitogen-activated protein kinase]"
"MAPKK-L-serine-or-L-threonine" "a [MAP kinase kinase]-(L-serine/L-threonine)" ["a [mitogen-activated protein kinase kinase]-L-serine/L-threonine"] null null 0 "C(=O)([mitogen-activated protein kinase kinase])[C@@H](N[mitogen-activated protein kinase kinase])C([R])O"
"MAPKK-Ser-or-Thr-phosphate" "a [MAP kinase kinase] (L-serine/L-threonine) phosphate" ["a [MAPKK] (L-serine/L-threonine) phosphate", "a [mitogen-activated protein kinase kinase] (L-serine/L-threonine) phosphate"] null null -2 "C(=O)([mitogen-activated protein kinase kinase])[C@H](C([R])OP([O-])([O-])=O)N[mitogen-activated protein kinase kinase]"
"Marinolic-Acids" "a marinolic acid" ["a marinolate"] null null -1 "CC(/C([R])[C@H]1([C@H](O)[C@H](O)[C@@H](C/C=C/[C@H]([C@H](C)O)C)CO1))=C\C(OCCCCCCCC(=O)[O-])=O"
"Marinoloyl-Coa" "a marinoloyl-CoA" [] null null -4 "CC(/C([R])[C@H]1([C@H](O)[C@H](O)[C@@H](C/C=C/[C@H]([C@H](C)O)C)CO1))=C\C(OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]2([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O2)n4(c3(c(c(N)ncn3)nc4))))[O-])[O-])=O"
"Mature-Peptidoglycan" "a mature peptidoglycan" [] null null 0 null
"MC-alcohol-LC-acyl-ester" "a medium-chain alcohol--long-chain acyl wax ester" [] null null 0 "C(CCCCCCCCCCCC(=O)OCCCCCC[R])[R2]"
"MC-alcohol-VLC-acyl-ester" "a medium-chain alcohol--very-long-chain acyl wax ester" [] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC[R])[R]"
"mcm5s2U-34-tRNA" "a 5-(2-methoxy-2-oxoethyl)2-thiouridine³⁴ in tRNA" ["a tRNA containing 5-(2-methoxy-2-oxoethyl)2-thiouridine³⁴", "an mcm⁵s²U³⁴ in tRNA", "a 5-methoxycarbonylmethyl-2-thiouridine³⁴ in tRNA"] null null -2 "COC(=O)CC1(\C(=O)NC(=S)N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"mcmo5U34m-tRNA" "a 5-(methoxycarbonylmethoxy)-2'-O-methyluridine³⁴ in tRNA" ["a mcmo⁵U³⁴m in tRNA"] null null -2 "COC(=O)COc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](OC)2))"
"MDO-D-Glucoses" "an osmoregulated periplasmic glucan" ["an MDO-β-D-glucan", "an OPG-β-D-glucan"] null null 0 "C([C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[R])O)O)O))O[C@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O))"
"Medicagenate-Monoglucosides" "a medicagenate monoglucoside" [] null null 0 null
"Medicarpin" "medicarpin" ["9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol"] "C16H14O4" 270.284 0 "COc1(ccc2(c(c1)OC3(c4(ccc(O)cc(OCC23)4))))"
"Medium-Chain-2-Enoyl-CoAs" "a medium-chain 2-enoyl-CoA" ["a medium-chain Δ²-enoyl-CoA", "a medium-chain 2,3-dehydroacyl-CoA"] null null -4 "C([R])CC\C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Medium-Chain-234-Saturated-acyl-CoAs" "a medium-chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])CCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Medium-Chain-234-Saturated-Fatty-Acids" "a medium-chain 2,3,4-saturated fatty acid" [] null null -1 "C([R])CCCCC([O-])=O"
"Medium-Chain-3-Hydroxy-Fatty-Acyl-CoAs" "a medium-chain 3-hydroxy fatty acyl-CoA" [] null null -4 "C([R])CCC(O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Medium-Chain-3-Hydroxyacyl-CoAs" "a medium-chain (3R)-3-hydroxyacyl-CoA" [] null null 0 null
"Medium-Chain-3S-Hydroxyacyl-CoAs" "a medium-chain (3S)-3-hydroxyacyl-CoA" [] null null -4 "C([R])CC[C@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Medium-Chain-Acyl-CoAs" "a medium-chain fatty acyl-CoA" [] null null -4 "C([R])CCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Medium-Chain-Alcohols" "a medium-chain fatty alcohol" [] null null 0 "C([R])O"
"Medium-Chain-Aldehydes" "a medium-chain fatty aldehyde" ["a medium-chain aldehyde"] null null 0 "C([R])=O"
"Medium-Chain-Alkanes" "a medium-chain alkane" [] null null 0 "C[R]"
"Medium-Chain-Carboxylates" "a medium-chain carboxylate" ["a medium-chain acid anion"] null null -1 "C([O-])(=O)[R]"
"Medium-chain-fatty-acids" "a medium chain fatty acid" ["MCFA"] null null -1 "C([R])CCCCC([O-])=O"
"Medium-chain-fatty-acyl-AMPs" "a medium-chain fatty-acyl adenylate ester" ["a medium-chain fatty acyl-AMP"] null null -1 "C(OP(OC(=O)CCCCC[R])(=O)[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"Medium-Chain-oxoacyl-CoAs" "a medium-chain 3-oxoacyl-CoA" [] null null 0 null
"Medium-Chain-Primary-Alcohols" "a medium-chain primary alcohol" [] null null 0 "C(O)[R]"
"medium-Chain-Trans-23-Dehydroacyl-CoA" "a medium-chain (2E)-2-enoyl-CoA" ["a medium-chain trans-2,3-didehydroacyl-CoA", "a medium-chain trans-2-enoyl-CoA", "a medium-chain trans-Δ²-enoyl-CoA", "a medium-chain trans-didehydroacyl-CoA", "a medium-chain trans-2,3-dehydroacyl-CoA"] null null -4 "C([R])CC/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Megalomicins" "a megalomicin" ["a megalomycin"] null null 0 null
"MELANIN" "melanin" [] "C18H10N2O4" 318.288 0 "Cc4(c(c(c3(c2(c1(c(c(c(c(c1[nH]c2)C)=O)=O)c5(c3c4[nH]c5)))))=O)=O)"
"MELIBIOSE" "melibiose" ["6-O-(α-D-galactopyranosyl)-D-glucopyranose", "D-Gal-α(1->6)-D-glucose", "D-melibiose", "6-O-α-D-galactopyranosyl-D-glucose", "6-(α-D-galactosido)-D-glucose", "α-D-Galp-(1->6)-D-Glc"] "C12H22O11" 342.299 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@H]2(OC([C@@H]([C@H]([C@@H]2O)O)O)O)))O"
"MELILOTATE" "melilotate" ["3-(2-Hydroxyphenyl) propionate", "3-(2-Hydroxyphenyl)propionic acid", "3-(o-Hydroxyphenyl) propionic acid", "3-(2-hydroxyphenyl)propanoate"] "C9H9O3" 165.168 -1 "C(CCc1(c(cccc1)O))([O-])=O"
"Melleolides" "a melleolide" [] null null 0 null
"MENADIOL" "menadiol" ["2-methylnaphthalene-1,4-diol", "2-methyl-1,4-naphthohydroquinone", "2-methylhydronaphthoquinone"] "C11H10O2" 174.199 0 "Cc1(cc(O)c2(ccccc(c(O)1)2))"
"Menaquinols" "a menaquinol" [] null null 0 "CC(/C[R])=C\Cc2(c(C)c(O)c1(ccccc1c(O)2))"
"Menaquinones" "a menaquinone" ["a vitamin K2"] null null 0 "CC(/C[R])=C\Cc1(c(c2(c(c(c1C)=O)cccc2))=O)"
"Menthones" "a menthone" [] "C10H18O" 154.252 0 "CC(C1(CCC(CC1=O)C))C"
"Mercapturates" "a mercapturate" ["an S-substituted-N-acetyl-L-cysteine", "an N-acetyl-L-cysteine-S-conjugate", "a mercapturic acid"] null null -1 "CC(=O)N[C@@H](CS[R])C(=O)[O-]"
"MESACONATE" "mesaconate" ["2-methylfumarate", "mesaconic acid", "(E)-2-methyl-2-butanedionic acid"] "C5H4O4" 128.084 -2 "CC(/C([O-])=O)=C\C([O-])=O"
"MESO-DIAMINOPIMELATE" "meso-diaminopimelate" ["meso-2,6-diaminopimelate", "meso-A₂pm", "meso-diaminoheptanedioate", "meso-2,6-diaminoheptanedioate", "meso-1-α,ε-diaminopimelate", "D,L-diaminopimelate", "D,L-DAP", "D,L-meso-diaminoheptanedioate", "M-DAP"] "C7H14N2O4" 190.199 0 "C([C@H](CCC[C@H](C([O-])=O)[NH3+])[NH3+])([O-])=O"
"MESO-TARTRATE" "meso-tartrate" ["meso-tartaric acid", "(2R,3S)-2,3-dihydroxybutanedioate", "mesotartaric acid", "erythrarate", "M-tartarate", "M-tartaric acid", "(2R,3S/2S,3R)-tartrate"] "C4H4O6" 148.072 -2 "C([C@H]([C@H](C([O-])=O)O)O)([O-])=O"
"MET" "L-methionine" ["M", "methionine", "L-met"] "C5H11NO2S" 149.207 0 "CSCC[C@H]([NH3+])C([O-])=O"
"Metal-Ions" "a metal cation" [] null null 0 null
"Metal-sulfur-Clusters" "a metal-sulfur cluster" ["a metal-sulfur center"] null 87.907 0 null
"Metalloid-Cations" "a metalloid cation" [] null null 0 null
"Metalloporphyrins" "a metalloporphyrin" [] null null 0 null
"Metallotetrapyrroles" "a metallotetrapyrrole" [] null null 0 null
"Methanofurans" "a methanofuran" [] null null -1 "C(NC(=O)CC[C@H](NC(=O)CC[C@H](N[R])C(=O)[O-])C(=O)[O-])Cc2(ccc(OCc1(coc(C[NH3+])c1))cc2)"
"Methanopterines-and-derivatives" "methanopterin and derivatives" [] null null 0 null
"Methionine-synthase-cob-I-alamins" "cob(I)alamin-[methionine synthase]" [] null null 0 "Cc%12(c(C)cc%11(n([C@H]%10(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]9([C@@]7(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C8(\C(/C)=C5([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C6(\C=C3(C(C)(C)[C@H](CCC(N)=O)C4(\C(/C)=C1/N([Co-4]([n+]2(c[nH]cc2C[C@@H](C([an apo-[methionine synthase]])=O)N[an apo-[methionine synthase]]))([N+]\3=4)([N+]5=6)[N+]\7=8)9)))))))))[C@@H](O)%10))c[nH+]c%11c%12))"
"Methionine-synthase-cob-II-alamins" "cob(II)alamin-[methionine synthase]" [] null null 1 "Cc%12(c(C)cc%11(n([C@H]%10(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]9([C@@]7(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C8(\C(/C)=C5([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C6(\C=C3(C(C)(C)[C@H](CCC(N)=O)C4(\C(/C)=C1/N([Co-3]([n+]2(c[nH]cc2C[C@@H](C([an apo-[methionine synthase]])=O)N[an apo-[methionine synthase]]))([N+]\3=4)([N+]5=6)[N+]\7=8)9)))))))))[C@@H](O)%10))c[nH+]c%11c%12))"
"METHIONINE-SYNTHASE-METHYLCOBALAMIN" "methylcob(III)alamin-[methionine synthase]" [] null null 1 "Cc%12(c(C)cc%11(n([C@H]%10(O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]1(C)([C@@H](CC(N)=O)[C@@H]9([C@@]7(C)([C@@](C)(CC(N)=O)[C@H](CCC(=O)N)C8(\C(/C)=C5([C@](CC(=O)N)(C)[C@H](CCC(N)=O)C6(\C=C3(C(C)(C)[C@H](CCC(N)=O)C4(\C(/C)=C1/N([Co-3](C)([n+]2(c[nH]cc2C[C@@H](C([an apo-[methionine synthase]])=O)N[an apo-[methionine synthase]]))([N+]\3=4)([N+]5=6)[N+]\7=8)9)))))))))[C@@H](O)%10))c[nH+]c%11c%12))"
"METHIONYL-PEPTIDE" "an N-terminal L-methionyl-[protein]" ["a [protein] N-terminal L-methionine"] null null 1 "C(C[C@H]([NH3+])C(=O)[a peptide])SC"
"Methoxybenzenes" "a methoxylated aromatic compound" ["a methoxybenzene"] null null 0 "COc1(c([R1])c([R2])c([R3])c([R4])c([R5])1)"
"METHYL-ACETYLPHOSPHONATE" "methyl-acetylphosphonate" ["monomethylacetylphosphonate"] "C3H6O4P" 137.052 -1 "CC(P(OC)([O-])=O)=O"
"METHYL-BETA-D-GALACTOSIDE" "methyl-β-D-galactoside" ["1-O-methyl-β-D-galactopyranose", "β-methyl-D-galactopyranoside", "β-methylgalactoside", "1-methyl-β-D-galactopyranoside", "methyl-β-D-galactopyranoside", "methyl β-D-galactopyranoside", "β-methyl-D-galactoside", "b-methyl-D-galactoside", "methyl-β-galactopyranoside"] "C7H14O6" 194.184 0 "CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1)"
"Methyl-Branched-Fatty-Acids" "a methyl-branched fatty acid" [] null null 0 null
"Methyl-Branched-Lipids" "a methyl-branched lipid" [] null null 0 null
"METHYL-dCpdG-DNAs" "a methyl-dCpdG DNA" [] null null 0 null
"Methyl-esterified-homogalacturonan" "a methyl-esterified homogalacturonan" ["methyl-esterified α-(1,4)-poly-D-galacturonate", "methyl-esterified α-(1,4)-poly-D-galactosyluronate", "methyl-esterified homogalacturonan"] null null 0 "COC([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1[R1])O)O)O[C@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3([C@H](O[C@@H]([C@@H]([C@H]3O)O)[R2])C(OC)=O))C(OC)=O)))=O"
"Methyl-esters" "a methyl ester" [] null null 0 "COC(=O)[R]"
"Methyl-Farnesoates" "a methyl farnesoate" ["a farnesoic acid methyl ester", "a 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, methyl ester", "a farnesenic acid, methyl ester", "a farnesyl methyl ester", "a methyl 3,7,11-trimethyl-2,6,10-dodecatrienoate", "a methyl farnesate", "a methyl farnesylate"] "C16H26O2" 250.38 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/C(=O)OC"
"METHYL-GLYOXAL" "methylglyoxal" ["2-oxopropanal", "acetylformaldehyde", "pyruvic aldehyde", "pyruvaldehyde"] "C3H4O2" 72.063 0 "CC(C=O)=O"
"METHYL-GROUP" "a methyl group" [] null null 0 "C[R]"
"Methyl-Inositols" "a methylated inositol" [] null null 0 null
"Methyl-Jasmonates" "a methyl jasmonate" ["a jasmonic acid methyl ester", "a jasmonate methyl ester", "an MeJA"] "C13H20O3" 224.299 0 "CC\C=C/CC1(C(=O)CCC1CC(OC)=O)"
"METHYL-MALONYL-COA" "(R)-methylmalonyl-CoA" ["L-methylmalonyl-CoA", "methylmalonyl-CoA", "methyl-malonyl-coenzyme A", "CH3-malonyl-CoA"] "C25H35N7O19P3S" 862.568 -5 "C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])C([O-])=O"
"Methyl-thioethers" "a methyl thioether" [] null null 0 "CS[R]"
"METHYLAMINE" "methylamine" ["methylammonium", "monomethylammonium ion", "monomethylamine", "aminomethane", "methylammonium ion", "methanamine", "MMA"] "CH6N" 32.065 1 "C[NH3+]"
"Methylated-Amino-Acids" "a methylated amino acid" ["a methyl amino acid"] null null 0 null
"Methylated-DNA-Bases" "a methylated nucleobase within DNA" ["DNA-base-CH3", "methyl DNA-base", "methylated DNA base"] null null 0 "C[a nucleobase within DNA]"
"Methylcobamides" "a methylcobamide" [] null null 0 null
"METHYLENE-THF" "5,10-methylenetetrahydropteroyl mono-L-glutamate" ["N⁵,N¹⁰-methylenetetrahydrofolate mono-L-glutamate", "5,10-methylenetetrahydrofolate mono-L-glutamate", "5,10-methylene-H₄PteGlu₁"] "C20H21N7O6" 455.429 -2 "C4(Nc1(nc(N)[nH]c(=O)c1N3(CN(c2(ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O))C[C@@H]34)))"
"METHYLENE-THF-GLU-N" "a 5,10-methylenetetrahydrofolate" ["(-)CH₂H₄folate", "(-)5,10-methylene-5,6,7,8-tetrahydrofolate", "methylene-H4PteGlu(n)", "methylene-THF(glu)_n", "methylene-H₄PteGlu_n", "methylene-tetrahydropteroylpolyglutamates"] null null -1 "C4(Nc1(nc(N)[nH]c(=O)c1N3(CN(c2(ccc(cc2)C(=O)N[C@@H](CCC([R])=O)C([O-])=O))C[C@@H]34)))"
"Methylhexadecanoates" "a methylhexadecanoic acid" [] "C17H34O2" 270.454 0 "CCCCCCCCCCCCCCCC(=O)OC"
"Methylketones" "a methyl ketone" [] null null 0 "CC(=O)C[R]"
"Methylmalonyl-CoA" "methylmalonyl-CoA" ["methyl-malonyl-coenzyme A", "CH3-malonyl-CoA"] "C25H35N7O19P3S" 862.568 -5 "CC(C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)C(=O)[O-]"
"METHYLMETHANETHIOSULFONATE" "methylmethanethiosulfonate" ["MMTS"] "C2H6O2S2" 126.188 0 "CSS(C)(=O)=O"
"METHYLNICOTINATE" "trigonelline" ["1-methylnicotinate", "N-methylnicotinate"] "C7H7NO2" 137.138 0 "c1(c(C(=O)[O-])ccc[n+](C)1)"
"Methylphenols" "a methylphenol" ["a cresol", "a hydroxytoluene"] null null 0 null
"METOH" "methanol" ["MeOH", "MetOH", "carbinol", "methyl alcohol", "wood alcohol", "CH₃OH"] "CH4O" 32.042 0 "CO"
"MG+2" "Mg²⁺" ["magnesium", "magnesium(II)", "Mg⁺⁺", "magnesium ion", "Mg^II"] "Mg" 24.305 2 "[Mg+2]"
"MGCL2" "magnesium dichloride" ["MgCl₂"] "MgCl2" 95.211 0 null
"MI-HEXAKISPHOSPHATE" "phytate" ["phytic acid", "1D-myo-inositol 1,2,3,4,5,6-hexakisphosphate", "myo-inositol hexakisphosphate", "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate", "myo-Inositol 1,2,3,4,5,6-hexakisphosphate", "inositol 1,2,3,4,5,6-hexakisphosphate", "InsP₆", "1D-myo-inositol hexakisphosphate", "IP6", "inositol hexaphosphate", "Ins(1,2,3,4,5,6)P₆"] "C6H6O24P6" 647.942 -12 "[C@@H]1(OP([O-])([O-])=O)([C@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP([O-])([O-])=O)1)"
"MI-PENTAKISPHOSPHATE" "D-myo-inositol (1,2,3,4,5)-pentakisphosphate" ["1-myo-inositol (1,2,3,4,5)-pentakisphosphate", "inositol (1,2,3,4,5)-pentakisphosphate", "myo-inositol (1,2,3,4,5)-pentakisphosphate", "1L-myo-inositol (1,2,3,4,5)-pentakisphosphate", "1D-myo-inositol (1,2,3,4,5)-pentakisphosphate", "I(1,2,3,4,5)P₅"] "C6H7O21P5" 569.977 -10 "[C@@H]1(O)([C@@H](OP([O-])(=O)[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)1)"
"Microcins" "a microcin" [] null null 0 null
"Mineralocorticoids" "a mineralocorticoid" [] null null 0 null
"MIP2C" "a mannosyl-diphosphoinositol-(2'R)-2'-hydroxyphytoceramide" ["MIP2C", "M(IP)2C", "a mannose-(inositol phosphate)₂-ceramide", "an inositol-phospho-mannosyl-inositol-phospho-α-hydroxyphytoceramide", "a mannosyl-diphosphoinositol-ceramide", "a mannosyl-diphosphoinositol-α-hydroxyphytoceramide"] null null -2 "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC([C@@H](O)[R])=O)COP(O[C@@H]3([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](OP(O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))([O-])=O)[C@H](O)[C@H](O)2))3))(=O)[O-]"
"MIPC" "a mannosylinositol phospho-(2'R)-2'-hydroxyphytoceramide" ["MIPC", "a mannosylinositol-P-α-hydroxyphytoceramide", "a mannosylinositol phospho-α-hydroxyphytoceramide"] null null -1 "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC([C@@H](O)[R])=O)COP(O[C@@H]2([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))2))(=O)[O-]"
"Mitogen-Activated-Protein-Kinase-L-Thr" "a [mitogen-activated protein kinase]-L-threonine" [] null null 0 "C[C@@H](O)[C@H](N[a mitogen-activated protein kinase])C(=O)[a mitogen-activated protein kinase]"
"MN+2" "Mn²⁺" ["Mn(II) (incorrect)", "Mn⁺⁺", "manganese(II)", "Mn^II"] "Mn" 54.938 2 "[Mn+2]"
"mnm5GeS2U" "a 5-methylaminomethyl-2-(S-geranyl)thiouridine³⁴ in tRNA" ["mnm5geS2U"] null null -1 "CC(C)=CCCC(\C)=C/CSc1(n(cc(C[NH2+]C)c(=O)n1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"Mnm5Se2U-containing-tRNAs" "a 5-methylaminomethyl-2-selenouridine³⁴ in tRNA" ["tRNA containing 5-methylaminomethyl-2-selenouridine³⁴"] null null -1 "C[NH2+]CC1(\C(=O)NC(=[Se])N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"mnm5SeP2U" "a 5-methylaminomethyl-2-(Se-phospho)selenouridine³⁴ in tRNA" ["tRNA containing 5-methylaminomethyl-2-selenophosphouridine"] null null -3 "C[NH2+]Cc1(c(=O)nc([Se]P([O-])([O-])=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"MnmA-Cysteine" "a [tRNA-uridine 2-sulfurtransferase]-L-cysteine" [] null null 0 "C(=O)([a tRNA-uridine 2-sulfurtransferase])[C@@H](N[a tRNA-uridine 2-sulfurtransferase])CS"
"MnmA-Sulfanyl-Cysteine" "a [tRNA-uridine 2-sulfurtransferase]-S-sulfanyl-L-cysteine" ["an MnmA persulfide"] null null 0 "C([a tRNA-uridine 2-sulfurtransferase])([C@@H](N[a tRNA-uridine 2-sulfurtransferase])CSS)=O"
"MO+2" "Mo²⁺" ["molybdenum(II)", "Mo⁺⁺", "Mo^II"] "Mo" 95.94 2 "[Mo+2]"
"Mo-bis-MGD-Chaperone-Cys-Persulfide" "a [bis(guanylyl molybdopterin) cofactor chaperone]-S-sulfanyl-L-cysteine" [] null null 0 "C(=O)([a bis(guanylyl molybdopterin) cofactor chaperone])[C@@H](N[a bis(guanylyl molybdopterin) cofactor chaperone])CSS"
"Mo-bis-MGD-Chaperone-L-cysteine" "a [bis(guanylyl molybdopterin) cofactor chaperone]-L-cysteine" [] null null 0 "C(=O)([a bis(guanylyl molybdopterin) cofactor chaperone])[C@@H](N[a bis(guanylyl molybdopterin) cofactor chaperone])CS"
"Mo-molybdopterin-cofactor" "a W/Mo-molybdopterin cofactor" ["a molybdopterin cofator", "MoCo"] null null 0 null
"MOCS3-Cysteine" "a [molybdopterin synthase sulfurtransferase]-L-cysteine" [] null null 0 "C(=O)([a [molybdopterin synthase sulfurtransferase]])[C@@H](N[a [molybdopterin synthase sulfurtransferase]])CS"
"MOCS3-Cysteine-Persulfide" "a [molybdopterin synthase sulfurtransferase]-S-sulfanyl-L-cysteine" ["a [molybdopterin synthase sulfurtransferase]-L-cysteine persulfide"] null null 0 "C(=O)([a [molybdopterin synthase sulfurtransferase]])[C@@H](N[a [molybdopterin synthase sulfurtransferase]])CSS"
"MOCS3-S-sulfanylcysteine" "a [MOCS3]-S-sulfanylcysteine" [] null null 0 "C([a [molybdopterin synthase sulfurtransferase]])([C@@H](N[a [molybdopterin synthase sulfurtransferase]])CSS)=O"
"MOD-PROT-CYS" "a modified protein L-cysteine" [] null null 0 null
"Modified-adenine-in-RNAs" "a modified adenine within RNA" [] null null 0 null
"Modified-Adenosine-RNAs" "a modified adenosine in RNA" [] null null 0 null
"Modified-Amino-Acids" "a modified amino acid" [] null null 0 null
"Modified-Bases" "a modified nucleobase" [] null null 0 null
"Modified-Cytidine-in-RNAs" "a modified cytidine in RNA" ["a modified cytidine within RNA"] null null 0 null
"modified-deoxyribonucleoside" "a modified 2'-deoxyribonucleoside" [] null null 0 null
"Modified-Galacturonans" "a modified galacturonan" [] null null 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1[R1])O)O)O[C@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3([C@H](O[C@@H]([C@@H]([C@H]3O)O)[R2])C(=O)O))C(=O)O)))(O)=O"
"Modified-guanine-in-RNAs" "a modified guanine within RNA" [] null null 0 null
"Modified-Guanosine-in-RNAs" "a modified guanosine in RNA" [] null null 0 null
"Modified-Inositols" "a modified inositol" [] null null 0 null
"Modified-Menaquinols" "a modified menaquinol" [] null null 0 null
"Modified-Menaquinones" "a modified menaquinone" [] null null 0 null
"Modified-Nucleobases-in-DNA" "a modified nucleobase within DNA" [] null null 0 null
"Modified-Nucleobases-in-mRNA" "a modified nucleobase within mRNA" [] null null 0 null
"Modified-Nucleobases-in-RNA" "a modified nucleobase within RNA" [] null null 0 null
"Modified-Nucleobases-in-rRNA" "a modified nucleobase within rRNA" [] null null 0 null
"Modified-Nucleobases-in-tRNA" "a modified nucleobase within a tRNA" [] null null 0 null
"Modified-Nucleosides" "a modified nucleoside" [] null null 0 null
"Modified-Nucleosides-In-DNA" "a modified nucleoside within DNA" [] null null 0 null
"Modified-Nucleosides-in-Nucleic-Acid" "a modified nucleoside in nucleic acid" [] null null 0 null
"Modified-Nucleosides-In-RNA" "a modified nucleoside within RNA" [] null null 0 null
"Modified-Nucleosides-In-rRNA" "a modified nucleoside in rRNA" [] null null 0 null
"Modified-Nucleosides-In-tRNA" "a modified nucleoside in tRNA" [] null null 0 null
"Modified-Nucleotides" "a modified nucleotide" [] null null 0 null
"Modified-Peptides" "a modified peptide" [] null null 0 null
"Modified-Ribonucleosides" "a modified ribonucleoside" [] null null 0 null
"Modified-Sugars" "a modified sugar" [] null null 0 null
"Modified-uracil-in-RNAs" "a modified uracil within RNA" [] null null 0 null
"Modified-Uridine-in-RNAs" "a modified uridine in RNA" [] null null 0 null
"Modified-Uridines" "a modified uridine" [] null null 0 null
"MOENOMYCIN" "moenomycin" [] "C69H104N4O35P" 1580.56 -3 "CC(C)=CCCC(\C)=C/CC(CCC(C)(C)/C=C/CCC(\C)=C/CO[C@@H](C([O-])=O)COP(=O)([O-])O[C@H]6(O[C@@H]([C@](O)(C)[C@H](OC(=O)N)[C@@H](O[C@@H]5(O[C@H](CO[C@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O))[C@@H](O[C@@H]4(O[C@@H]([C@@H](O[C@H]3([C@H](O)[C@H]([C@@H](O)[C@@H](C(=O)NC2(/C(=O)CCC(\O)=2))O3)O))[C@H](O)[C@@H](NC(=O)C)4)C))[C@H](O)[C@@H](NC(=O)C)5))6)C(=O)[O-]))=C"
"MONO-BETA-D-GALACTOSYLACYLGLYCEROL" "a mono-β-D-galactosylacylglycerol" [] null null 0 "C(OC(=O)[R])[C@H](CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))O"
"Mono-Rhamnolipids" "a mono-rhamnolipid" [] null null -1 "C([R1])[C@H](CC(=O)[O-])OC(=O)C[C@@H](C[R2])O[C@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)"
"Mono-trans-poly-cis-polyprenyl-PP" "a mono-trans, poly-cis-polyisoprenyl diphosphate" [] null null 0 null
"Monoacylglycerols" "a monoglyceride" ["a monoacylglycerol"] null null 0 null
"Monoamines" "a monoamine" [] null null 0 "C([R2])NC[R1]"
"Monobactams" "a monobactam" [] null null 0 null
"Monocarboxylates" "a monocarboxylate" ["a monocarboxylic acid"] null null -1 "C(=O)([O-])[R]"
"Monocarboxylic-Acid-Amides" "a monocarboxylic acid amide" [] null null 0 "C(N)(=O)[R]"
"Monoether-Phospholipids" "a monether phospholipid" [] null null 0 null
"Monogalactosyldiacylglycerols-34-1" "monogalactosyldiacylglycerol-34:1" ["MGDG-34:1", "MGDG34:1"] null null 0 null
"Monogalactosyldiacylglycerols-34-2" "monogalactosyldiacylglycerol-34:2" ["MGDG-34:2", "MGDG34:2"] null null 0 null
"Monogalactosyldiacylglycerols-34-3" "monogalactosyldiacylglycerol-34:3" ["MGDG-34:3", "MGDG34:3"] null null 0 null
"Monogalactosyldiacylglycerols-34-4" "monogalactosyldiacylglycerol-34:4" ["MGDG-34:4", "MGDG34:4"] null null 0 null
"Monogalactosyldiacylglycerols-34-5" "monogalactosyldiacylglycerol-34:5" ["MGDG-34:5", "MGDG34:5"] null null 0 null
"Monogalactosyldiacylglycerols-34-6" "monogalactosyldiacylglycerol-34:6" ["MGDG-34:6", "MGDG34:6"] null null 0 null
"Monogalactosyldiacylglycerols-36-1" "monogalactosyldiacylglycerol-36:1" ["MGDG-36:1", "MGDG36:1"] null null 0 null
"Monogalactosyldiacylglycerols-36-2" "monogalactosyldiacylglycerol-36:2" ["MGDG-36:2", "MGDG36:2"] null null 0 null
"Monogalactosyldiacylglycerols-36-3" "monogalactosyldiacylglycerol-36:3" ["MGDG-36:3", "MGDG36:3"] null null 0 null
"Monogalactosyldiacylglycerols-36-4" "monogalactosyldiacylglycerol-36:4" ["MGDG-36:4", "MGDG36:4"] null null 0 null
"Monogalactosyldiacylglycerols-36-5" "monogalactosyldiacylglycerol-36:5" ["MGDG-36:5", "MGDG36:5"] null null 0 null
"Monogalactosyldiacylglycerols-36-6" "monogalactosyldiacylglycerol-36:6" ["MGDG-36:6", "MGDG36:6"] null null 0 null
"Monogalactosyldiacylglycerols-38-3" "monogalactosyldiacylglycerol-38:3" ["MGDG-38:3", "MGDG38:3"] null null 0 null
"Monogalactosyldiacylglycerols-38-4" "monogalactosyldiacylglycerol-38:4" ["MGDG-38:4", "MGDG38:4"] null null 0 null
"Monogalactosyldiacylglycerols-38-5" "monogalactosyldiacylglycerol-38:5" ["MGDG-38:5", "MGDG38:5"] null null 0 null
"Monogalactosyldiacylglycerols-38-6" "monogalactosyldiacylglycerol-38:6" ["MGDG-38:6", "MGDG38:6"] null null 0 null
"Monolactams" "a monolactam" [] null null 0 null
"MONOMER0-4342" "a [prolipoprotein]-S-1,2-diacyl-sn-glyceryl-L-cysteine" [] null null 0 "C(=O)([a prolipoprotein])[C@@H](N[a lipoprotein signal peptide])CSC[C@H](OC([R2])=O)COC([R1])=O"
"MONOMETHYL-ESTER-OF-TRANS-ACONITATE" "(E)-3-(methoxycarbonyl)pent-2-enedioate" ["(E)-3-carboxy-2-pentenedioate 6-methyl ester"] "C7H6O6" 186.121 -2 "COC(=O)C(\CC(=O)[O-])=C/C(=O)[O-]"
"Monosaccharide-Derivatives" "a monosaccharide derivative" [] null null 0 null
"Monosaccharides" "a monosaccharide" [] null null 0 null
"Monoterpenals" "a monoterpenal" [] null null 0 null
"Monoterpene-Derivatives" "a monoterpenoid derivative" [] null null 0 null
"Monoterpene-Ketones" "a monoterpene ketone" [] null null 0 null
"Monoterpenes" "a monoterpenoid" ["a monoterpene"] null null 0 null
"Monoterpenol-Acetate-Esters" "a monoterpenol acetate ester" [] null null 0 "CC(=O)O[a monoterpenol]"
"Monoterpenol-phosphates" "a monoterpenyl phosphate" [] null null -2 "O(P(=O)([O-])[O-])[a monoterpenol]"
"Monoterpenols" "a monoterpenol" ["an oxygenated monoterpene"] null null 0 null
"Monoterpenyl-Diphosphates" "a monoterpenyl diphosphate" [] null null -3 "O(P(=O)([O-])OP(=O)([O-])[O-])[a monoterpenol]"
"MONOTRANS-CIS-DECAPRENYL-GROUP" "mono-trans,octa-cis-decaprenyl group" [] "C50H82" 683.198 0 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CCC=C(C)C"
"Monounsaturated-fatty-acids" "a monounsaturated fatty acid" ["MUFA"] null null -1 "C(=O)([R])[O-]"
"Monovalent-Inorganic-Cations" "a monovalent inorganic cation" [] null null 0 null
"MPHPV" "α-(2-methoxyphenoxy)-β-hydroxypropiovanillone" ["MPHPV"] "C17H18O6" 318.326 0 "COc1(ccccc1OC(CO)C(=O)c2(cc(OC)c(O)cc2))"
"mRNA-Adenines" "an adenine in mRNA" ["an mRNA adenine"] null null -2 "C(OP(=O)([O-])O[an mRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[an mRNA])[O-])3)"
"mRNA-Containing-N1-Methyladenine" "an N¹-methyladenine in mRNA" ["mRNA containing N¹-methyladenine"] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[an mRNA])[C@@H](OP(=O)(O[an mRNA])[O-])[C@@H](O)3)))=N)"
"mRNA-Cytidines" "a cytidine in mRNA" ["a mRNA cytidine"] null null -2 "C(OP(=O)([O-])O[an mRNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[an mRNA])[O-])2)"
"mRNA-Cytosines" "a cytosine in mRNA" [] null null -2 "C(OP(=O)([O-])O[an mRNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[an mRNA])[O-])2)"
"mRNA-Holder" "an mRNA" [] null null -3 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])1))(=O)[O-])2)"
"mRNA-Uracils" "a uracil in mRNA" [] null null -2 "C(OP(=O)([O-])O[an mRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[an mRNA])[O-])2)"
"MRNAS-WITH-N3-METHYLCYTOSINE" "an N³-methylcytosine in mRNA" [] null null -1 "C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[an mRNA])[C@@H](OP(=O)(O[an mRNA])[O-])[C@@H](O)2))N)"
"mu-Carrageenan" "μ-carrageenan" [] null null -4 "C(O)[C@H]4(O[C@@H](O[C@@H]3([C@H](O)[C@@H](O)[C@@H](O[C@@H]2([C@@H](O)[C@H](O[C@@H]1([C@H](O)[C@@H](O)[C@@H](O[R2])O[C@H](COS(=O)(=O)[O-])1))O[C@H](CO)[C@H](OS(=O)(=O)[O-])2))O[C@H](COS(=O)(=O)[O-])3))[C@H](O)[C@@H](O[R1])[C@@H](OS(=O)(=O)[O-])4)"
"Mucin-type-glycans" "a mucin-type O-glycan" ["an O-(N-acetylgalactosamine) glycan"] null null 0 "CC(=O)N[C@@H]1([C@@H](O[R2])[C@@H](O)[C@@H](CO[R3])O[C@@H]1OC([R1])[C@@H](C(=O)[a protein])N[a protein])"
"Muricholates" "a muricholate" ["a muricholic acid"] "C24H39O5" 407.569 -1 "C[C@@H]([C@H]3(CC[C@H]4([C@@H]2(C(O)C(O)C1(C[C@H](O)CC[C@@](C)1[C@H]2CC[C@](C)34)))))CCC(=O)[O-]"
"Mycaminose" "mycaminose" ["3,6-dideoxy-3-(dimethylamino)-D-glucose"] "C8H18NO4" 192.234 1 "C[C@@H](O)[C@@H](O)[C@H]([NH+](C)C)[C@@H](O)C=O"
"Mycobacterial-Arabinogalactans" "a mycobacterial arabinogalactan" ["a microbial arabinogalactan"] null null 0 null
"Mycocerosic-Acids" "a mycocerosate" ["a mycocerosic acid"] null null -1 "C(CCCCCCCCCCCC[C@@H]([R1])C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O)[R2]"
"Mycocerosyl-adenylate" "a mycocerosyl-adenylate" [] null null -1 "C(CCCCCCCCCCCC[C@@H]([R1])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))([O-])=O)=O)[R2]"
"Mycocerosyl-CoA" "a mycocerosyl-CoA" [] null null -4 "C(CCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Mycoketide-Phosphates" "a mycoketide phosphate" [] null null -2 "C([R])CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)[O-]"
"Mycoketides" "a mycoketide" [] null null 0 "C([R])CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO"
"MYCOLIC-ACIDS" "a mycolate" ["a mycolic acid"] null null 0 null
"Mycolipanoic-Acids" "a mycolipanoate" ["a mycolipanic acid", "a mycothianoic acid", "a mycothianoate", "a (2S,4S,6S)-2,4,6-trimethyl-very-long-chain fatty acid"] null null -1 "C([R])CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O"
"Mycolipanolic-Acids" "a mycolipanolate" ["a mycolipanolic acid"] null null 0 null
"Mycolipanoyl-CoA" "a mycolipanoyl-CoA" ["a (2S,4S,6S)-2,4,6-trimethyl-very-long-chain fatty acyl-CoA"] null null -4 "C([R])CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Mycolipenic-Acids" "a mycolipenoate" ["a mycolipenic acid", "a mycothienoic acid", "a mycothienoate"] null null -1 "C([R])CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(C)/C([O-])=O"
"Mycolipenyl-CoA" "a mycolipenoyl-CoA" ["a (2E,2S,4S,6S)-2,4,6-trimethyl-2-enoyl-CoA"] null null -4 "C[C@H](C[C@@H](/C=C(C)/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])C)CCCCCCCCCCCCCCCCC[R]"
"Mycolipodienoic-Acids" "a mycolipodienoate" ["a mycolipodienoic acid", "a mycothidienoic acid", "a mycothidienoate"] null null 0 null
"Mycolyl-Arabinogalactan" "a mycolyl-arabinogalactan complex" ["a mycolylarabinogalactan", "an arabinogalactan-mycolate"] null null 0 null
"Mycoredoxin-L-cysteine" "a [mycoredoxin]-L-cysteine" [] null null 0 "C(=O)([a mycoredoxin])[C@@H](N[a mycoredoxin])CS"
"Mycosanoic-Acids" "a mycosanoate" ["a mycosanoic acid"] null null 0 null
"Mycothiol-mycoredoxin-mixed-disulfides" "a [mycoredoxin] mycothiolyl-S-S-L-cysteine disulfide" [] null null 0 "CC(=O)N[C@@H](CSSC[C@@H](C(=O)[a mycoredoxin])N[a mycoredoxin])C(=O)N[C@H]2([C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1))O[C@@H]([C@H]([C@@H]2O)O)CO)"
"Mycotoxins" "a mycotoxin" [] null null 0 null
"Myelin-L-arginines" "[myelin basic protein]-L-arginine" [] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C([a protein])=O)N[a protein]"
"Myelin-N-o-methyl-arginines" "[myelin basic protein]-N^ω-methyl-arginine" [] null null 1 "CNC(NCCC[C@@H](C([a protein])=O)N[a protein])=[NH2+]"
"MYO-INOSITOL" "myo-inositol" ["cis-1,2,3,5-trans-4,6-cyclohexanehexol", "dambose", "mesoinositol", "meso-inositol", "M-inositol", "1,2,3,5/4,6 inositol"] "C6H12O6" 180.157 0 "[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)O"
"Myo-inositol-bisphosphates" "a myo-inositol bisphosphate" [] null null 0 null
"Myo-inositol-monophosphates" "a myo-inositol monophosphate" ["an inositol monophosphate"] null null 0 null
"Myo-inositol-penta-kis-phosphates" "a myo-inositol pentakisphosphate" ["myo-inositol pentakisphosphate (mixed isomers)"] null null 0 null
"Myo-inositol-polyphosphates" "a myo-inositol-polyphosphate" [] null null 0 null
"Myo-inositol-tetra-kis-phosphates" "a myo-inositol tetrakisphosphate" [] null null 0 null
"Myo-inositol-trisphosphates" "a myo-inositol trisphosphate" [] null null 0 null
"Myristoylated-Glycine-in-Proteins" "an N-terminal N-myristoyl-glycyl-[protein]" ["a [protein] N-terminal N-myristoyl-glycine", "an N-terminal N-tetradecanoyl-glycine-[protein]"] null null 0 "CCCCCCCCCCCCCC(NCC(=O)[a protein])=O"
"N-1-deoxy-beta-D-fructopyranosylamine" "an N-(1-deoxy-β-D-fructopyranos-1-yl)amine" ["a fructosamine"] null null 1 "C([R])[NH2+]C[C@@]1(O)(OC[C@@H](O)[C@@H](O)[C@H](O)1)"
"N-1-deoxy-beta-D-fructopyranosylamine-phosphate" "an N-(1-deoxy-D-fructos-1-yl)amine phosphate" ["a fructosamine phosphate"] null null -1 "C([R])[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]"
"N-23-DIHYDROXYBENZOYL-L-SERINE" "N-(2,3-dihydroxybenzoyl)-L-serine" ["2-(2,3-dihydroxybenzoyl)amino-3-hydroxy-propanoic acid", "2,3-dihydroxybenzoylserine"] "C10H10NO6" 240.192 -1 "c1(cc(O)c(O)c(c1)C(=O)N[C@@H](CO)C([O-])=O)"
"N-4-aminobutylidene-eIF5A-lysine" "an [eIF5A-precursor]-N-(4-aminobutylidene)-lysine" ["an N-(4-aminobutylidene)-[eIF5A-precursor]-lysine"] null null 1 "C([NH3+])CC\C=N/CCCC[C@H](N[an eIF5A protein])C([an eIF5A protein])=O"
"N-4-aminobutylidene-enzyme-lysine" "a [deoxyhypusine synthase]-N-(4-aminobutylidene)-lysine" ["an N-(4-aminobutylidene)-[enzyme]-lysine"] null null 1 "C([NH3+])CC\C=N/CCCC[C@H](N[a deoxyhypusine synthase])C([a deoxyhypusine synthase])=O"
"N-5-PHOSPHORIBOSYL-ANTHRANILATE" "N-(5-phosphoribosyl)-anthranilate" ["N-(5-phospho-D-ribosyl)-anthranilate", "N-(5-phospho-β-D-ribosyl)-anthranilate", "5-phosphoribosyl-anthranilate", "5-P-ribosyl-anthranilate", "5'-phosphoribosyl-anthranilate", "5'-P-ribosyl-anthranilate"] "C12H13NO9P" 346.21 -3 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](Nc1(ccccc(C(=O)[O-])1))[C@H](O)[C@H](O)2)"
"N-6-ISOPENTYL-ADENOSINE-37-TRNA" "N-6-isopentenyl adenosine³⁷ in tRNA" ["a tRNA containing N-6-isopentenyl adenosine³⁷"] null null -2 "CC(C)=CCNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"N-Ac-L-Met-L-Lys-Membrane-Protein" "an N-terminal N^α-acetyl-L-methionyl-[transmembrane protein]" ["a [transmembrane protein]-N-terminal-N^α-acetyl-L-methionine"] null null 0 "CC(=O)N[C@@H](CCSC)C(=O)[a transmembrane protein]"
"N-Ac-L-methionyl-L-alanyl-Protein" "an N-terminal-N^α-acetyl-L-methionyl-L-alanyl-[protein]" [] null null 0 "C[C@H](NC(=O)[C@@H](NC(=O)C)CCSC)C(=O)[a protein]"
"N-Ac-L-methionyl-L-asparaginyl-Protein" "an N-terminal-N^α-acetyl-L-methionyl-L-asparaginyl-[protein]" ["an N^α-acetyl-L-methionyl-L-asparaginyl-[protein]"] null null 0 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])CC(N)=O"
"N-Ac-L-methionyl-L-aspartyl-Protein" "an N-terminal-N^α-acetyl-L-methionyl-L-aspartyl-[protein]" [] null null -1 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])CC(=O)[O-]"
"N-Ac-L-methionyl-L-glutaminyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-glutaminyl-[protein]" [] null null 0 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])CCC(N)=O"
"N-Ac-L-methionyl-L-glutamyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-glutamyl-[protein]" [] null null -1 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])CCC([O-])=O"
"N-Ac-L-methionyl-L-isoleucyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-isoleucyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-isoleucine"] null null 0 "CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C)CCSC)C(=O)[a protein]"
"N-Ac-L-methionyl-L-leucyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-leucyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-leucine"] null null 0 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C)CCSC)C(=O)[a protein]"
"N-Ac-L-methionyl-L-lysyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-lysyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-lysine"] null null 1 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])CCCC[NH3+]"
"N-Ac-L-methionyl-L-phenylalanyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-phenylalanyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-phenylalanine"] null null 0 "CC(N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])Cc1(ccccc1))=O"
"N-Ac-L-methionyl-L-seryl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-seryl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-serine"] null null 0 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])CO"
"N-Ac-L-methionyl-L-threonyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-threonyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-threonine"] null null 0 "C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)C)CCSC)C(=O)[a protein]"
"N-Ac-L-methionyl-L-tryptophanyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-tryptophyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-tryptophan"] null null 0 "CC(N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])Cc2(c1(ccccc1[nH]c2)))=O"
"N-Ac-L-methionyl-L-tyrosinyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-tyrosyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-tyrosine"] null null 0 "CC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)[a protein])Cc1(ccc(O)cc1)"
"N-Ac-L-methionyl-L-valyl-Protein" "an N-terminal N^α-acetyl-L-methionyl-L-valyl-[protein]" ["a [protein]-N-terminal-N^α-acetyl-L-methionyl-L-valine"] null null 0 "CC(C)[C@H](NC(=O)[C@@H](NC(=O)C)CCSC)C(=O)[a protein]"
"N-Ac-N-terminal-L-valine" "an N-terminal N^α-acetyl-L-valyl-[protein]" ["a [protein] N-terminal N^α-acetyl-L-valine"] null null 0 "CC(C)[C@@H](C([a protein])=O)NC(=O)C"
"N-Acetoxy-Arylamines" "an N-acetoxyarylamine" ["N-acetoxyarylamine"] null null 0 "CC(=O)ONc1(c([R1])c([R2])c([R3])c([R4])c([R5])1)"
"N-Acetyl-2-Arylethylamines" "an N-acetyl-2-arylethylamine" [] null null 0 "CC(=O)NCC[R]"
"N-ACETYL-9-O-ACETYLNEURAMINATE" "N-acetyl-9-O-acetylneuraminate" [] "C13H20NO10" 350.302 -1 "CC(=O)N[C@@H]1([C@H](CC(O)(C([O-])=O)O[C@H]1[C@H](O)[C@H](O)COC(=O)C)O)"
"N-acetyl-a-D-hexosamine-1-phosphates" "an N-acetyl-α-D-hexosamine 1-phosphate" [] "C8H14NO9P" 299.174 -2 "CC(=O)NC1(C(O)C(O)[C@@H](CO)O[C@H](OP(=O)([O-])[O-])1)"
"N-acetyl-alpha-D-hexosamines" "an N-acetyl-α-D-hexosamine" [] "C8H15NO6" 221.21 0 "CC(NC1(C(C([C@H](O[C@@H]1O)CO)O)O))=O"
"N-Acetyl-alpha-D-Hexosaminides" "an N-acetyl-α-D-hexosaminide" [] null null 0 "CC(=O)NC1(C(O)C(O)C(CO)O[C@H](O[R])1)"
"N-Acetyl-Amino-Acids" "an N-acetyl L-amino acid" [] null null -1 "CC(=O)N[C@@H]([R])C([O-])=O"
"N-ACETYL-BETA-D-GLUCOSAMINE" "N-acetyl-β-D-glucosamine" ["GlcNAc", "N-acetyl-D-glucosamine", "N-acetylglucosamine", "NAcGlc"] "C8H15NO6" 221.21 0 "CC(=O)N[C@H]1([C@H](O)O[C@H](CO)[C@@H](O)[C@H](O)1)"
"N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA" "an N-acetyl-β-D-glucosaminyl-(1,3)-β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-R" ["an N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-N-acetyl-D-glucosaminyl-[glycoprotein]", "a β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-GlcNAc-R"] null null 0 "CC(=O)N[C@H]3([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](O)2))[C@H](O)3)"
"N-ACETYL-BETA-D-GLUCOSAMINYL-16-ETCETERA" "N-acetyl-β-D-glucosaminyl-(1→6)-β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-R" ["N-acetyl-β-D-glucosaminyl-1,6-β-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R", "blood group I antigen"] null null 0 "CC(=O)N[C@@H]3([C@@H](O)[C@H](O[C@@H]2(O[C@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@H](O)[C@H](O)[C@@H](O)2))[C@@H](CO)O[C@H]3O[R])"
"N-acetyl-beta-D-hexosamines" "an N-acetyl-β-D-hexosamine" [] "C8H15NO6" 221.21 0 "CC(NC1(C(C([C@H](O[C@H]1O)CO)O)O))=O"
"N-Acetyl-beta-D-Hexosaminides" "an N-acetyl-β-D-hexosaminide" [] null null 0 "CC(=O)NC1(C(O)C(O)[C@@H](CO)O[C@@H](O[R])1)"
"N-ACETYL-BETA-D-MANNOSAMINE" "N-acetyl-β-D-mannosamine" [] "C8H15NO6" 221.21 0 "CC(=O)N[C@@H]1([C@H](O)O[C@H](CO)[C@@H](O)[C@H](O)1)"
"N-ACETYL-BETA-ETCETERA-MANNOSYL-R" "N-acetyl-β-D-glucosaminyl-(1→6)-[N-acetyl-β-D-glucosaminyl-(1→2)]-α-D-mannosyl-R" ["N-acetyl-β-D-glucosaminyl-1,6-β-D-(N-acetyl-B-glucosaminyl-1,2)-β-D-mannosyl-R", "N-acetyl-β-D-glucosaminyl-1,6-β-D-(N-acetyl-B-glucosaminyl-1,2)-β-D-mannosyl-[glycoprotein]"] null null 0 "CC(=O)N[C@@H]3([C@@H](O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2(O[C@@H](OC([R1])[C@@H](C(=O)O[a protein])N[a protein])[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](O)[C@H](O)2))3)"
"N-ACETYL-D-AMINO-ACID" "an N-acetyl-D-amino acid" [] null null -1 "CC(=O)N[C@H]([R])C([O-])=O"
"N-acetyl-D-galactosamine" "N-acetyl-D-galactosamine" ["GalNAc"] "C8H15NO6" 221.21 0 "CC(N[C@@H]1([C@H]([C@H]([C@H](OC1O)CO)O)O))=O"
"N-ACETYL-D-GALACTOSAMINYL-13-D-GALACT" "a globotetraosylceramide" ["an N-acetyl-β-D-galactosaminyl-(1,3)-α-D-galactosyl-(1,4)-β-D-galactosyl-(1,4)-β-D-glucosylceramide", "a globoside I", "a P histo-blood group antigen", "T lymphocyte macrophage-associated antigen", "TLMA", "Gb4Cer"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@H](O[C@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@@H](O)2))[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)4))NC(=O)[R]"
"N-acetyl-D-glucosamine" "N-acetyl-D-glucosamine" ["N-acetylglucosamine", "2-acetamido-2-deoxy-D-glucose"] "C8H15NO6" 221.21 0 "CC(=O)N[C@H]1(C(O)O[C@H](CO)[C@@H](O)[C@H](O)1)"
"N-ACETYL-D-GLUCOSAMINE-1-P" "N-acetyl-α-D-glucosamine 1-phosphate" [] "C8H14NO9P" 299.174 -2 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)[O-])1)"
"N-ACETYL-D-GLUCOSAMINE-16-BIS-P" "N-acetyl-D-glucosamine 1,6-bisphosphate" ["N-acetyl-D-glucosamine-1,6-P₂", "N-acetyl-D-glucosamine-1,6-diphosphate"] "C8H13NO12P2" 377.138 -4 "CC(=O)N[C@H]1(C(OP([O-])(=O)[O-])O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)1)"
"N-ACETYL-D-GLUCOSAMINE-6-P" "N-acetyl-D-glucosamine 6-phosphate" ["N-acetylglucosamine-6-P", "GlcNAc-6-P", "N-acetyl-D-glucosamine-6-P", "N-acetyl-glucosamine 6-phosphate", "N-acetyl-glucosamine-6-P"] "C8H14NO9P" 299.174 -2 "CC(=O)N[C@H]1(C(O)O[C@H](COP([O-])(=O)[O-])[C@@H](O)[C@H](O)1)"
"N-ACETYL-D-GLUCOSAMINYL-ETCETERA-GLUCOSY" "an IV⁶-β-D-galactosaminylneolactotetraosylceramide" ["an N-acetyl-β-D-glucosaminyl-1,6-β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4 β-D-glucosylceramide"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)2)O[C@@H]4(O[C@H](CO[C@@H]3(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)3)O))[C@H](O)[C@H](O)[C@@H](O)4)))[C@@H](O)5)))NC(=O)[R]"
"N-acetyl-D-hexosamines" "an N-acetyl-D-hexosamine" [] "C8H15NO6" 221.21 0 "CC(NC1(C(C([C@H](OC1O)CO)O)O))=O"
"N-Acetyl-D-Hexosaminides" "an N-acetyl-D-hexosaminide" [] null null 0 "CC(=O)NC1(C(O)C(O)[C@@H](CO)OC(O[R])1)"
"N-acetyl-D-mannosamine" "N-acetyl-D-mannosamine" [] "C8H15NO6" 221.21 0 "CC(=O)N[C@@H]1(C(O)O[C@H](CO)[C@@H](O)[C@H](O)1)"
"N-ACETYL-D-MANNOSAMINE-6P" "N-acetyl-D-mannosamine 6-phosphate" ["ManNAc-6-P", "N-acetylmannosamine-6-P", "N-acetyl-mannosamine-6-P", "N-acetyl-D-mannosamine-6-P", "N-acetyl-mannosamine 6-phosphate"] "C8H14NO9P" 299.174 -2 "CC(=O)N[C@@H]1(C(O)O[C@H](COP([O-])(=O)[O-])[C@@H](O)[C@H](O)1)"
"N-ACETYL-ETCETERA-GALACTOSAMINYL-R" "O-3-{N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→3)-[N-acetyl-β-D-glucosaminyl-(1→6)]-N-acetyl-α-D-galactosaminyl}-L-seryl/threonyl-[protein]" ["N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,3-(N-acetyl-β-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R", "N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,3-(N-acetyl-β-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-[glycoprotein]"] null null 0 "CC(=O)N[C@H]4([C@H](OC[C@@H]3([C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@@H](O)2))[C@@H](NC(C)=O)[C@H](O3)OC([R])[C@@H](C(=O)[a protein])N[a protein]))O[C@H](CO)[C@@H](O)[C@H](O)4)"
"N-ACETYL-GLUTAMYL-P" "N-acetylglutamyl-phosphate" ["N-Acetyl-L-glutamyl 5-phosphate", "N-acetyl-L-glutamate-5-phosphate", "N-acetyl-glutamyl-P", "N-acetylglutamyl-P", "N-acetyl-5-glutamyl phosphate"] "C7H9NO8P" 266.124 -3 "CC(=O)N[C@H](C([O-])=O)CCC(=O)OP([O-])(=O)[O-]"
"N-ACETYL-O-ACETYLNEURAMINATE" "N-acetyl-O-acetylneuraminate" [] null null 0 null
"N-ACETYLANTHRANILATE" "N-acetylanthranilate" ["2-(acetylamino)-benzoate", "N-acetylanthranilic acid"] "C9H8NO3" 178.167 -1 "CC(=O)Nc1(ccccc(C(=O)[O-])1)"
"N-Acetylarylalkylamines" "an N-acetylarylalkylamine" [] null null 0 "CC(=O)N[R]"
"N-acetylarylamines" "an N-acetylarylamine" [] null null 0 null
"N-Acetylated-Amino-Acids" "an N-acetylated amino acid" [] null null -1 "CC(=O)NC([R])C([O-])=O"
"N-ACETYLNEURAMINATE" "N-acetylneuraminate" ["sialic acid", "NANA", "O-sialic acid", "sialate", "N-acetylneuraminic acid", "Neu5Ac", "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid", "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid"] "C11H18NO9" 308.264 -1 "CC(=O)N[C@@H]1([C@H](CC(O)(C([O-])=O)O[C@H]1[C@H](O)[C@H](O)CO)O)"
"N-ACETYLNEURAMINATE-GLYCOSIDES" "an N-acetyl-α-D-neuraminate glycoside" [] null null -1 "CC(=O)N[C@@H]1([C@@H](O)C[C@](O[R])(C([O-])=O)O[C@@H]([C@H](O)[C@H](O)CO)1)"
"N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA" "a ganglioside GD1a" ["an α-N-acetylneuraminosyl-(2→3)-β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)-[α-N-acetylneuraminosyl-(2→3)]-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1')-N-acylsphingosine", "an α-NeuNAc-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-NeuNAc-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer", "IV³Neu5AcII³Neu5AcGg₄Cer"] null null -2 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC([R])=O)CO[C@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]5(O[C@H](CO)[C@H](O[C@@H]4(O[C@@H]([C@H](O)[C@H](O[C@H]3([C@H](O)[C@@H](O[C@]2(C(=O)[O-])(C[C@@H]([C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O)O2)O))[C@H]([C@@H](CO)O3)O))[C@@H](NC(=O)C)4)CO))[C@@H]([C@@H](O)5)O[C@]6(C(=O)[O-])(C[C@@H]([C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O)O6)O)))"
"N-ACYL-D-AMINO-ACID" "an N-acylated-D-amino acid" [] null null -1 "[C@H]([R2])(C([O-])=O)NC([R1])=O"
"N-ACYL-D-ASPARTATE" "an N-acyl-D-aspartate" [] null null -2 "C(C(=O)[O-])[C@@H](NC(=O)[R])C(=O)[O-]"
"N-ACYL-D-GLUTAMATE" "an N-acyl-D-glutamate" [] null null -2 "C(=O)([R])N[C@@H](CCC([O-])=O)C(=O)[O-]"
"N-ACYL-L-AMINO-ACID" "an N-acylated-L-amino acid" [] null null -1 "[C@@H]([R2])(C([O-])=O)NC([R1])=O"
"N-acyl-sphingosylphosphorylcholine" "an N-acyl-sphingosylphosphorylcholine" [] null null 0 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)[R])O"
"N-Acylated-Aliphatic-Amino-Acids" "an N-acylated aliphatic-L-amino acid" ["an N-acyl-aliphatic-L-amino acid"] null null -1 "[C@@H]([R2])(NC(=O)[R1])C(=O)[O-]"
"N-Acylated-Amino-Acids" "an N-acylated amino acid" ["a N-acyl-amino acid", "an N-acyl-L-amino acid"] null null -1 "C([R1])(=O)NC([R2])C([O-])=O"
"N-Acylated-Aromatic-Amino-Acids" "an N-acylated aromatic-L-amino acid" ["an N-acyl-aromatic-L-amino acid"] null null -1 "[C@@H]([R2])(NC([R1])=O)C(=O)[O-]"
"N-Acylethanolamines" "an N-acylethanolamine" ["an ethanolamide"] null null 0 "C(O)CNC(=O)[R]"
"N-Acylphosphatidylethanolamines" "an N-acylphosphatidylethanolamine" ["NAPE"] null null -1 "C(OP([O-])(=O)OC[C@@H](COC(=O)[R1])OC(=O)[R2])CNC([R3])=O"
"N-Acylsphingosine" "an N-acylsphingosine" ["a sphing-4-enine ceramide", "a (4E)-sphing-4-enine ceramide", "a sphingosine ceramide", "an N-acylsphing-4-enine"] null null 0 "CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)[R])CO)O"
"n-Alkanals" "a 1-alkanal" ["an n-alkanal"] null null 0 "C([R])CC=O"
"N-Alkylglycine" "an N-alkylglycine" [] null null -1 "C(N[R])C(=O)[O-]"
"N-Alpha-Acetylated-Amino-Acids" "an N^α-acetylated amino acid" [] null null -1 "CC(=O)NC([R])C(=O)[O-]"
"N-ALPHA-ACETYLORNITHINE" "N-acetyl-L-ornithine" ["N²-acetyl-ornithine", "N-α-acetylornithine", "N-acetylornithine", "acetylornithine", "N²-acetyl-L-ornithine"] "C7H14N2O3" 174.199 0 "CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-]"
"N-alpha-Acylated-L-Amino-Acids" "an N-α-acylated L-amino acid" ["an N-α-acyl-L-amino acid"] null null -1 "[C@@H]([R2])(NC([R1])=O)C(=O)[O-]"
"N-Alpha-Methyl-L-Amino-Acids" "an N^α-methyl L-amino acid" [] null null 0 "C[NH2+][C@@H]([R])C(=O)[O-]"
"N-BROMOSUCCINIMIDE" "N-bromosuccinimide" [] "C4H4NO2Br" 177.985 0 "C1(C(N(C(C1)=O)Br)=O)"
"N-Carbamoyl-D-Amino-Acids" "an N-carbamoyl D-amino acid" [] null null -1 "[C@H]([R])(NC(N)=O)C(=O)[O-]"
"N-Carbamoyl-L-Amino-Acids" "an N-carbamoyl-L-amino acid" [] null null -1 "[C@@H]([R])(NC(N)=O)C([O-])=O"
"N-DELTA-PHOSPHONOACETYL-L-ORNITHINE" "N-δ-(phosphonoacetyl)-L-ornithine" [] "C7H14N2O6P" 253.171 -1 "C(P(=O)(O)[O-])C(NCCCC([NH3+])C([O-])=O)=O"
"N-ETHYLMALEIMIDE" "N-ethylmaleimide" ["ethylmaleimide", "maleic acid N-ethylimide", "maleimide, N-ethyl-", "N-EM", "1H-pyrrole-2,5-dione, 1-ethyl-"] "C6H7NO2" 125.127 0 "CCN1(C(=O)\C=C/C(=O)1)"
"N-FORMYLMETHIONINE" "N-formyl-L-methionine" ["N-formyl-methionine", "formylmethionine"] "C6H10NO3S" 176.21 -1 "CSCC[C@H](NC=O)C(=O)[O-]"
"N-gamma-Acylated-L-Amino-Acids" "an N-γ-acylated L-amino acid" ["an N-γ-acyl-L-amino acid"] null null 0 null
"N-Glycans" "an N-linked glycoprotein" [] null null 0 "CC(=O)N[C@@H]1([C@@H](O)[C@H](O[R])[C@@H](CO)O[C@H]1NC(=O)C[C@H](N[a protein])C([a protein])=O)"
"N-Glycoprotein-M-voltae" "a [M. voltae protein]-L-asparagine-[trisaccharide]" [] null null -2 "C[C@@H](O)[C@H](NC(=O)[C@@H]3([C@@H](O)[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2([C@H](NC(=O)C)[C@@H](NC(=O)C)[C@H](O[C@@H]1([C@H]([C@@H](NC(=O)CC(N[a protein])C([a protein])=O)O[C@@H]([C@H]1O)CO)NC(C)=O))O[C@H](C(=O)[O-])2))O3))C(=O)[O-]"
"N-Glycosyl-Compounds" "an N-glycosyl compound" [] null null 0 null
"N-homo-methionine" "an L-polyhomomethionine" [] null null 0 "CS[R]CC[C@@H](C([O-])=O)[NH3+]"
"N-Hydroxy-Arylamines" "an N-hydroxy-arylamine" ["an N-hydroxyarylamine", "N-hydroxyarylamine"] null null 0 "c1([R3])(c([R2])c([R1])c(NO)c([R5])c([R4])1)"
"N-Malonyl-L-Cysteine-S-Conjugate" "an N-malonyl-L-cysteine-S-conjugate" [] null null -2 "C(S[R])[C@H](NC(=O)CC(=O)[O-])C(=O)[O-]"
"N-Methyl-D-Amino-Acids" "a N-methyl D-amino acid" [] null null -1 "CN[C@H]([R])C(=O)[O-]"
"N-methyl-DL-aspartate" "N-methyl-DL-aspartate" ["N-methyl-aspartic acid"] "C5H7NO4" 145.115 -2 "CNC(CC(=O)[O-])C(=O)[O-]"
"N-Methyl-L-Amino-Acids" "an N-methyl L-amino acid" [] null null 0 null
"N-Methyl-Ornithine-Lipid" "an N-methylornithine lipid" [] null null 0 "C([R1])[C@@H](OC(C[R2])=O)CC(=O)N[C@H](C([O-])=O)CCC[NH2+]C"
"N-methylated-Amino-Acids" "an N-methylated amino acid" [] null null -1 "CNC([R])C([O-])=O"
"N-METHYLTRYPTOPHAN" "N-methyl-L-tryptophan" ["L-Abrine", "Abrine"] "C12H14N2O2" 218.255 0 "C[NH2+][C@@H](Cc2(c1(ccccc1[nH]c2)))C(=O)[O-]"
"N-myristoyl-lysine-in-protein" "a [protein]-N⁶-myristoyl-L-lysine" [] null null 0 "CCCCCCCCCCCCCC(NCCCC[C@@H](C(=O)[a protein])N[a protein])=O"
"N-palmitoylglycoproteins" "a [protein]-N⁶-palmitoyl-L-lysine" [] null null 0 "CCCCCCCCCCCCCCCC(NCCCC[C@@H](C(=O)[a protein])N[a protein])=O"
"N-pentasaccharide-protein-H-volcanii" "an [H. volcanii protein]-L-asparagine-[pentasaccharide]" ["β-D-Man-(1→2)-[methyl-O-4]-β-D-GlcA-(1→4)-α-D-GalA-(1→4)-β-D-GlcA-(1→4)-β-D-Glc-Asn-[protein]"] null null -3 "CO[C@H]5([C@H](O)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))[C@H](O[C@@H]4([C@H](O)[C@@H](O)[C@@H](O[C@H]3([C@H](O)[C@@H](O)[C@H](O[C@H]2([C@@H]([C@H]([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@@H]2CO)O)O))O[C@H](C(=O)[O-])3))O[C@H](C(=O)[O-])4))O[C@H](C(=O)[O-])5)"
"N-QUINOLIN-8-YLMETHANESULFONAMI" "N-(quinolin-8-yl)methanesulfonamide" [] "C10H9N2O2S" 221.253 -1 "CS(=O)(=O)[N-]c2(c1(ncccc1ccc2))"
"N-Substituted-Amino-Acids" "an N-modified amino acid" ["an N-substituted amino acid"] null null -1 "C([R2])(N[R1])C(=O)[O-]"
"N-SUCCINYL-2-AMINO-6-KETOPIMELATE" "N-succinyl-2-amino-6-ketopimelate" ["N-Succinyl-2-L-amino-6-oxoheptanedioate", "N-succinyl-L-2-amino-6-oxoheptanedioate", "succinyl-ε-keto-α-aminopimelate"] "C11H12NO8" 286.218 -3 "C(CC(=O)C(=O)[O-])C[C@H](NC(CCC([O-])=O)=O)C([O-])=O"
"N-SUCCINYLLL-2-6-DIAMINOPIMELATE" "N-succinyl-L,L-2,6-diaminopimelate" ["N-succinyl-L-2,6-diaminoheptanedioate", "N-succinyl-LL-2,6-diaminoheptanedioate", "L,L-SDAP"] "C11H16N2O7" 288.257 -2 "C(C[C@H]([NH3+])C(=O)[O-])C[C@H](NC(CCC([O-])=O)=O)C([O-])=O"
"N-sulfo-D-glucosamine" "N-sulfo-D-glucosamine" ["GlcNS", "D-N-sulfoglucosamine", "GlcN2S"] "C6H12NO8S" 258.223 -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)[O-])C(O)O1)"
"N-terminal-Amino-Acids" "an N-terminal amino acyl-[protein]" ["a [protein] N-terminal amino acid"] null null 1 "[C@H](C([a protein])=O)([R])[NH3+]"
"N-terminal-asparagine" "an N-terminal L-asparaginyl-[protein]" [] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CC(=O)N"
"N-terminal-glycine" "an N-terminal glycyl-[protein]" [] null null 1 "C(C(=O)[a protein])[NH3+]"
"N-terminal-L-alanine" "an N-terminal L-alanyl-[protein]" ["an N-terminal [protein]-L-alanine"] null null 1 "C[C@@H](C(=O)[a protein])[NH3+]"
"N-terminal-L-alanine-sulfenate" "an N-terminal 3-sulfeno-L-alanyl-[protein]" [] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CSO"
"N-terminal-L-cysteine" "an N-terminal L-cysteinyl-[protein]" ["an N-terminal [protein]-L-cysteine"] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CS"
"N-terminal-L-cysteine-sulfinate" "an N-terminal 3-sulfino-L-alanyl-[protein]" [] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CS(O)=O"
"N-terminal-L-cysteine-sulfonate" "an N-terminal 3-sulfo-L-alanyl-[protein]" [] null null 0 "C(=O)([a protein])[C@@H]([NH3+])CS(=O)(=O)[O-]"
"N-terminal-L-leucyl-L-aspartyl-Protein" "a [protein] N-terminal L-leucyl-L-aspartate" ["L-leucyl-L-aspartyl-[protein]"] null null 0 "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CC([O-])=O"
"N-terminal-L-leucyl-L-glutamyl-Protein" "a [protein] N-terminal L-leucyl-L-glutamate" ["L-leucyl-L-glutamyl-[protein]"] null null 0 "CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[a protein])CCC(=O)[O-]"
"N-terminal-L-Serine" "an N-terminal L-seryl-[protein]" ["a [protein] N-terminal L-serine"] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CO"
"N-terminal-L-Serine-Histone-H2A" "an N-terminal-L-seryl-[histone H2A]" [] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CO"
"N-terminal-L-Serine-Histone-H4" "an N-terminal-L-seryl-[histone H4]" [] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CO"
"N-terminal-L-Serine-Ribosomal-Protein-L12" "an N-terminal-L-seryl-[ribosomal protein L12]" [] null null 1 "C(=O)([a protein])[C@@H]([NH3+])CO"
"N-terminal-L-valine" "an N-terminal L-valyl-[protein]" ["a [protein] N-terminal L-valine"] null null 1 "CC(C)[C@@H](C([a protein])=O)[NH3+]"
"N-terminal-N-Ac-glycine" "an N-terminal N^α-acetyl-glycyl-[protein]" ["a [protein] N-terminal N^α-acetyl-glycine"] null null 0 "CC(NCC(=O)[a protein])=O"
"N-terminal-N-Ac-L-alanine" "an N-terminal N-acetyl-L-alanyl-[protein]" ["a [protein] N-terminal N-acetyl-L-alanine"] null null 0 "C[C@@H](C(=O)[a protein])NC(=O)C"
"N-terminal-N-Ac-L-cysteine" "an N-terminal N^α-acetyl-L-cysteinyl-[protein]" ["a [protein] N-terminal N^α-acetyl-L-cysteine"] null null 0 "CC(N[C@@H](CS)C(=O)[a protein])=O"
"N-terminal-N-Ac-L-methionyl-Protein" "an N-terminal-N^α-acetyl-L-methionyl-[protein]" [] null null 0 "CC(=O)N[C@@H](CCSC)C(=O)[a protein]"
"N-terminal-N-Ac-L-Serine" "an N-terminal N^α-acetyl-L-seryl-[protein]" ["a [protein] N-terminal N^α-acetyl-L-serine"] null null 0 "CC(N[C@@H](CO)C(=O)[a protein])=O"
"N-terminal-N-Ac-L-Serine-Histone-2A" "an N-terminal N^α-acetyl-L-seryl-[histone H2A]" [] null null 0 "CC(N[C@H](C(=O)[a protein])CO)=O"
"N-terminal-N-Ac-L-Serine-Histone-4" "an N-terminal N^α-acetyl-L-seryl-[histone H4]" [] null null 0 "CC(N[C@H](C(=O)[a protein])CO)=O"
"N-terminal-N-Ac-L-Serine-L7" "an N-terminal N^α-acetyl-L-seryl-[ribosomal protein L7]" [] null null 0 "CC(N[C@H](C(=O)[a protein])CO)=O"
"N-terminal-N-alpha-acetyl-L-amino-acid" "an N-terminal N^α-acetyl-L-amino acyl-[protein]" ["an N-terminal N^α-acetylatedamino acid-[protein]", "an N^α-acetylated [protein] N-terminal amino acid", "a [protein] N-terminal N^α-acetyl-L-amino acid"] null null 0 "CC(N[C@@H]([R])C(=O)[a protein])=O"
"N-terminal-specific-UCP-E2-L-cysteine" "an [N-terminal E2 ubiquitin-conjugating enzyme]-L-cysteine" ["an [N-terminal ubiquitin-conjugating enzyme E2]-L-cysteine"] null null 0 "C(=O)([an N-terminal E2 ubiquitin-conjugating enzyme])[C@@H](N[an N-terminal E2 ubiquitin-conjugating enzyme])CS"
"N-tetrasaccharide-protein-H-volcanii" "an [H. volcanii protein]-L-asparagine-[tetrasaccharide]" ["methyl-O-4-β-D-GlcA-(1→4)-α-D-GalA-(1→4)-β-D-GlcA-(1→4)-β-D-Glc-Asn-[protein]"] null null -3 "CO[C@H]4([C@H](O)[C@@H](O)[C@H](O[C@@H]3([C@H](O)[C@@H](O)[C@@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](O[C@H]1([C@@H]([C@H]([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@@H]1CO)O)O))O[C@H](C(=O)[O-])2))O[C@H](C(=O)[O-])3))O[C@H](C(=O)[O-])4)"
"N1-ACETYLSPERMINE" "N¹-acetylspermine" [] "C12H31N4O" 247.403 3 "CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]"
"N1-ETHYLADENINE-IN-DNA" "an N¹-ethyladenine in DNA" [] null null -2 "CCN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3)))=N)"
"N1-MeAdenine57-MeAdenine58-tRNAs" "N¹-methyladenine⁵⁷/N¹-methyladenine⁵⁸ in tRNA" [] null null -3 "C(OP(O[a transfer RNA])(=O)[O-])[C@H]6(O[C@@H](n1(cnc2(c1\N=C/N(C)C2=N)))[C@H](O)[C@H](OP(OC[C@H]5(O[C@@H](n3(cnc4(c3\N=C/N(C)C4=N)))[C@H](O)[C@H](OP(O[a transfer RNA])([O-])=O)5))([O-])=O)6)"
"N1-METHYLADENINE" "N¹-methyladenine" ["m¹A"] "C6H7N5" 149.155 0 "Cn2(cnc1(c(ncn1)c(N)2))"
"N1-Methyladenine-containing-rRNAs" "an N¹-methyladenine in rRNA" ["rRNA containing N¹-methyladenine"] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))=N)"
"N1-METHYLADENINE-RNA" "an N¹-methyladenine in RNA" ["1-methyladenine in RNA"] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribonucleic acid])[C@@H](OP(=O)(O[a ribonucleic acid])[O-])[C@@H](O)3)))=N)"
"N1-Methylguanine-containing-23S-rRNAs" "an N¹-methylguanine in 23S rRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"N1-Methylguanine-containing-rRNAs" "an N¹-methylguanine in rRNA" ["rRNA containing N¹-methylguanine"] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))"
"N1-methylguanine2535-in-23S-rRNA" "an N¹-methylguanine²⁵³⁵ in 23S rRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"N2-8-dimethyladenine-containing-rRNAs" "a 2,8- dimethyladenine in rRNA" ["an rRNA containing 2,8- dimethyladenine"] null null -2 "Cc1(nc2(n(c(C)nc(c(N)n1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))"
"N2-furfuryl-guanine-in-DNA" "an N²-furfuryl-guanine in DNA" [] null null -2 "C(Nc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])[C@@H](OP(=O)(O[a deoxyribonucleic acid])[O-])C3))))c4(ccco4)"
"N2-Methyladenine-containing-rRNAs" "a 2-methyladenine in rRNA" [] null null -2 "Cc1(nc2(n(cnc(c(N)n1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))"
"N2-Methylguanine-containing-16SrRNAs" "an N²-methylguanine in 16S rRNA" ["a 16S rRNA containing N²-methylguanine"] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)3)))"
"N2-MethylGuanines-containing-23SrRNAs" "an N²-methylguanine in 23S rRNA" ["a 23SrRNA containing N²-methylguanine"] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"N2-SUCCINYLGLUTAMATE" "N²-succinylglutamate" ["N2-Succinyl-L-glutamate", "N2-succinylglutamatic acid", "N2-succinylglutamic acid"] "C9H10NO7" 244.18 -3 "C(CCC(=O)[O-])(N[C@@H](CCC(=O)[O-])C(=O)[O-])=O"
"N2-SUCCINYLORNITHINE" "N²-succinyl-L-ornithine" ["N²-succinylornithine"] "C9H15N2O5" 231.228 -1 "C(CC[C@@H](C([O-])=O)NC(=O)CCC([O-])=O)[NH3+]"
"N3-Acetal-deoxystreptamine-antib" "an N³-acetyl-2-deoxystreptamine antibiotic" [] null null 1 "CC(=O)N[C@H]1(C[C@@H]([NH3+])C(O[R])[C@@H](O)C(O[R])1)"
"N3-Methylated-pseudoU-containing-rRNAs" "an N³-methyl pseudouridine in rRNA" ["m³ψ"] null null -2 "Cn1(c(=O)[nH]cc(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)2))"
"N3-Methylcytosine-32-tRNA-Sers" "an N³-methylcytosine³² in tRNA^Ser" [] null null -1 "C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a tRNA^ser])[C@@H](OP(=O)(O[a tRNA^ser])[O-])[C@@H](O)2))N)"
"N3-Methylcytosine-32-tRNA-Thr" "an N³-methylcytosine³² in tRNA^thr" [] null null -1 "C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a tRNA^Thr])[C@@H](OP(=O)(O[a tRNA^Thr])[O-])[C@@H](O)2))N)"
"N3-METHYLCYTOSINE-RNA" "an N³-methylcytosine in RNA" ["3-methylcytosine in RNA"] null null -1 "C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribonucleic acid])[C@@H](OP(=O)(O[a ribonucleic acid])[O-])[C@@H](O)2))N)"
"N3-Methyluracil-containing-rRNAs" "an N³-methyluracil in rRNA" ["an rRNA containing N³-methyluracil"] null null -2 "Cn1(c(=O)ccn(c(=O)1)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)2))"
"N3-O-disulfo-D-glucosamine" "N,3-O-disulfo-D-glucosamine" [] "C6H11NO11S2" 337.273 -2 "C([C@H]1(OC([C@@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])NS([O-])(=O)=O)O))O"
"N4-Methylcytosine-Containing-rRNAs" "an N⁴-methylcytosine in rRNA" ["an N⁴-methylcytosine-containing rRNA"] null null -2 "CNc1(nc(n(cc1)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)2))=O)"
"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F" "a β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc}-N-Asn-[protein]" [] null null 0 "C[C@@H]8(O[C@@H](O[C@H]1([C@@H]([C@@H](CO)O[C@@H](NC(=O)CC(N[a protein])C([a protein])=O)[C@H](NC(=O)C)1)O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]2([C@@H](O)[C@H]([C@H](O)[C@H](O2)CO[C@@H]4([C@@H](O[C@@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O4)CO)O))O[C@@H]6([C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O)))[C@H]([C@@H]([C@@H]8O)O)O)"
"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F6" "an N⁴-{β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-[α-L-Fuc-(1→6)]-β-D-GlcNAc}-N-Asn-[protein]" ["an N⁴-{N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,3)-[N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,4)-[α-L-fucosyl-(1,6)]-N-acetyl-β-D-glucosaminyl}-N-Asn-[protein]", "Man₃FucGlcNAc₄-[protein]"] null null 0 "C[C@@H]8(O[C@@H](OC[C@@H]7([C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O[C@H]1([C@@H](O)[C@H]([C@H](O)[C@H](O1)CO[C@@H]3([C@@H](O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O3)CO)O))O[C@@H]5([C@@H](O[C@H]4([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O4)O))[C@@H](O)[C@@H]([C@H](O5)CO)O)))[C@@H](CO)O6)O))[C@H](O)[C@@H](NC(=O)C)[C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O7))[C@H]([C@@H]([C@@H]8O)O)O)"
"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X" "a β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-β-D-GlcNAc}-N-Asn-[protein]" ["GnGnX-glycopeptide", "GnGnX-GP", "an N⁴-{N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,3)-[N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,6)]-[β-D-xylosyl-(1,2)]-β-D-mannosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,4)-N-acetyl-β-D-glucosaminyl}-L-asparagine-[protein]"] null null 0 "CC(N[C@H]8([C@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O[C@H]7([C@H](NC(=O)C)[C@H]([C@H](O[C@H]2([C@@H](O[C@@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1))[C@H]([C@H](O)[C@H](O2)CO[C@@H]4([C@@H](O[C@@H]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O4)CO)O))O[C@@H]6([C@@H](O[C@H]5([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O5)O))[C@@H](O)[C@@H]([C@H](O6)CO)O)))[C@@H](CO)O7)O))[C@H](O)8))=O"
"N4-N-ACETYL-BETA-D-GLUCOSAMINYL-XF" "a β-D-GlcNAc-(1→2)-α-D-Man-(1→3)-[β-D-GlcNAc-(1→2)-α-D-Man-(1→6)]-[β-D-Xyl-(1→2)]-β-D-Man-(1→4)-β-D-GlcNAc-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc}-N-Asn-[protein]" [] null null 0 "C[C@@H]9(O[C@@H](O[C@H]1([C@@H]([C@@H](CO)O[C@@H](NC(=O)C[C@H](N[a protein])C([a protein])=O)[C@H](NC(=O)C)1)O[C@H]8([C@H](NC(=O)C)[C@H]([C@H](O[C@H]3([C@@H](O[C@@H]2(OC[C@@H](O)[C@H](O)[C@@H](O)2))[C@H]([C@H](O)[C@H](O3)CO[C@@H]5([C@@H](O[C@@H]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(C)=O))[C@H]([C@H](O)[C@H](O5)CO)O))O[C@@H]7([C@@H](O[C@H]6([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O6)O))[C@@H](O)[C@@H]([C@H](O7)CO)O)))[C@@H](CO)O8)O)))[C@H]([C@@H]([C@@H]9O)O)O)"
"N5-ACYL-L-ORNITHINE" "an N⁵-acyl-L-ornithine" [] null null 0 "C(CC[C@H]([NH3+])C(=O)[O-])NC(=O)[R]"
"N5-ACYL-L-ORNITHINE-ESTER" "an N⁵-acyl-L-ornithine-ester" [] null null 1 "C(CC[C@H]([NH3+])C(=O)O[R])NC(=O)[R]"
"N5-Formyl-THF-Glu-N" "a (6S)-5-formyltetrahydrofolate" ["a folinic acid", "an (6S)-N⁵-formyltetrahydrofolate"] null null -1 "C([R])(CC[C@@H](C(=O)[O-])NC(=O)c1(ccc(cc1)NC[C@H]3(CNc2(c(c(=O)[nH]c(N)n2)N(C=O)3))))=O"
"N5-METHYLGLUTAMINE" "N⁵-methyl-L-glutamine" ["γ-L-glutamyl methylamide", "(2S)-2-amino-5-(methylamino)-5-oxopentanoate"] "C6H12N2O3" 160.172 0 "CNC(=O)CC[C@H]([NH3+])C(=O)[O-]"
"N6-Alkylaminopurine" "an N⁶-alkylaminopurine" [] null null 0 "c1(nc2(c(ncnc([nH]1)2)N[R]))"
"N6-Alkylaminopurine-glucoside" "an N⁶-alkylaminopurine-7-β-D-glucoside" [] null null 0 "c1(nc(N[R])c2(c(n1)ncn2[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3)))"
"N6-dimethyladenine-containing-rRNAs" "an N⁶-dimethyladenine in rRNA" ["an rRNA containing N⁶-dimethyladenine"] null null -2 "CN(C)c1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))"
"N6-L-threonylcarbamoyladenine37-tRNAs" "an N⁶-L-threonylcarbamoyladenine³⁷ in tRNA" [] null null -3 "C[C@@H](O)[C@H](NC(Nc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3))))=O)C([O-])=O"
"N6-met-threonylcarbamoyl-A37-tRNAs" "an N⁶-methyl-threonylcarbamoyladenosine 37 in tRNA" ["m⁶t⁶A37 tRNA"] null null -3 "C[C@@H](O)[C@H](NC(N(C)c1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3))))=O)C([O-])=O"
"N6-Methyladenine-containing-mRNAs" "an N⁶-methyladenine in mRNA" ["mRNA containing N⁶-methyladenine", "a 6-methylaminopurine in mRNA"] null null -2 "CNc3(c2(ncn([C@@H]1(O[C@H](COP(=O)([O-])O[an mRNA])[C@@H](OP([O-])(=O)O[an mRNA])[C@@H](O)1))c2ncn3))"
"N6-Methyladenine-containing-rRNAs" "an N⁶-methyladenine in rRNA" ["rRNA containing N⁶-methyladenine", "a 6-methylaminopurine in rRNA"] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))"
"N6-Methyladenine-U6-snRNA" "an N⁶-methyladenine in a U6 snRNA" [] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a U6 snRNA])[C@@H](OP(=O)(O[a U6 snRNA])[O-])[C@@H](O)3)))"
"N6-O-disulfo-D-glucosamine" "N,6-O-disulfo-D-glucosamine" ["N2-,6-disulfo-D-glucosamine"] "C6H11NO11S2" 337.273 -2 "C([C@H]1(OC([C@@H]([C@H]([C@@H]1O)O)NS(=O)([O-])=O)O))OS(=O)([O-])=O"
"N6-Pup-gamma-L-glutamyl-protein-L-lysine" "N6-([prokaryotic ubiquitin-like protein]-γ-L-glutamyl)-[protein]-L-lysine" [] null null -1 "C(NC(=O)CC[C@@H](C(=O)[O-])N[a prokaryotic ubiquitin-like protein])CCC[C@@H](C(=O)[a protein])N[a protein]"
"N6N6-Dimethyladenine-Containing-rRNAs" "an N⁶,N⁶-dimethyladenine in rRNA" [] null null -2 "CN(C)c1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3)))"
"N7-Methylguanine-containing-16SrRNAs" "an N⁷-methylguanine in 16S rRNA" ["a 16S rRNA containing N⁷-methylguanine"] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a 16S rRNA])[C@@H](OP(=O)(O[a 16S rRNA])[O-])[C@@H](O)2))3))"
"N7-Methylguanine-containing-rRNAs" "an N⁷-methylguanine in rRNA" ["an rRNA containing N⁷-methylguanine"] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)2))3))"
"N7-METHYLGUANINE-IN-DNA" "an N⁷-methylguanine in DNA" ["N⁷-deoxymethylguanosine-DNA", "d7mG-DNA"] null null -3 "C[n+]1(c5(c(=O)[nH]c(N)nc(n(c1)[C@@H]4(O[C@H](COP(O[C@H]2(C[C@H]([a nucleobase])O[C@H](COP(=O)([O-])O[a deoxyribonucleic acid])2))(=O)[O-])[C@@H](OP(OC[C@H]3(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])3))(=O)[O-])C4))5))"
"N7-methylGuanine1575-in-18StRNAs" "an N⁷-methylguanine¹⁵⁷⁵ in 18S rRNA" [] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[an 18S rRNA])[C@@H](OP(=O)(O[an 18S rRNA])[O-])[C@@H](O)2))3))"
"N7-Methylguanosine-containing-rRNAs" "a 7-methylguanosine in rRNA" [] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)2))3))"
"N8-Methyladenine-containing-rRNAs" "an 8-methyladenine in rRNA" [] null null -2 "Cc1(n(c2(c(n1)c(N)ncn2))[C@@H]3(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)3))"
"NA+" "Na⁺" ["sodium(I)", "Na^I"] "Na" 22.99 1 "[Na+]"
"NA2SO4" "sodium sulfate" [] "Na2(SO4)" 142.038 0 null
"NAc-glucosaminyl-b-D-mannosyl-R" "N-acetyl-β-D-glucosaminyl-(1→4)-β-D-mannosyl-[protein]" ["4-(N-acetyl-β-D-glucosaminyl)-β-D-mannosyl-R", "4-(N-acetyl-β-D-glucosaminyl)-β-D-mannosyl-[glycoprotein]"] null null 0 "CC(N[C@H]2([C@@H](O[C@H]1([C@H](O)[C@H](O)[C@H](OC([R])[C@@H](C(=O)[a protein])N[a protein])O[C@H](CO)1))O[C@@H]([C@H]([C@@H]2O)O)CO))=O"
"NACL" "sodium chloride" [] "NaCl" 58.443 0 null
"NACMUR" "N-acetyl-D-muramate" ["2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucose", "MurNAc", "N-acetylmuramic acid", "NAcMur", "2-[3-acetylamino-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid", "N-acetyl-D-muramic acid"] "C11H18NO8" 292.265 -1 "C[C@@H](O[C@@H]1([C@@H](NC(=O)C)C(O[C@H](CO)[C@H]1O)O))C(=O)[O-]"
"NAcMur-4Peptide-NAcGlc-Undecaprenols" "a lipid II (containing a tetrapeptide)" ["a GlcNAc-(1->4)-MurNAc-tetrapeptide-diphosphoundecaprenol", "a β-D-GlcNAc-(1→4)-N-acetylmuramoyl-(tetrapeptide)-PP-Und", "an Und-PP-[β-D-GlcNAc-(1→4)]-N-acetylmuramyl-(tetrapeptide)"] null null -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"NAcMur-5Peptide-NAcGlc-Undecaprenols" "a lipid II (containing a pentapeptide)" ["a GlcNAc-(1->4)-MurNAc-pentapeptide-diphosphoundecaprenol", "a β-D-GlcNAc-(1→4)-N-acetylmuramoyl-(pentapeptide)-PP-Und", "an Und-PP-[β-D-GlcNAc-(1→4)]-N-acetylmuramoyl-(pentapeptide)"] null null -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"NAcMur-Peptide-NAcGlc-Undecaprenols" "a lipid II" ["a peptidoglycan monomer", "an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide", "an undecaprenyldiphospho-4-O-(N-acetyl-β-D-glucosaminyl)-3-O-peptidyl-α-N-acetylmuramate", "Und-PP-[β-D-GlcNAc-(1→4)]-MurNAc-(peptide)"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[a peptide])C)[C@@H](NC(=O)C)2))([O-])=O)(=O)[O-]"
"Nacsent-Peptidoglycan" "a nascent peptidoglycan molecule" [] null null 0 null
"NAD" "NAD⁺" ["NAD+", "beta-nicotinamide adenine dinucleotide", "coenzyme I", "diphosphopyridine nucleotide", "diphosphopyridine nucleotide oxidized", "nicotinamide adenine dinucleotide", "nicotinamide adenine dinucleotide oxidized", "NAD-oxidized", "NAD-ox", "DPN+", "DPN-ox", "DPN", "β-nicotinamide adenine dinucleotide", "NAD", "β-NAD⁺"] "C21H26N7O14P2" 662.422 -1 "c1([n+](cccc1C(N)=O)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"NAD-P-OR-NOP" "NAD(P)⁺" ["NAD(P)", "NAD(P)+", "β-NAD(P)⁺"] null null -1 "c1([n+](cc(cc1)C(=O)N)[C@@H]2(O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](O[R])[C@H](O)5))(=O)[O-])(=O)[O-]))"
"NADH" "NADH" ["NADH₂", "NADH2", "dihydrodiphosphopyridine nucleotide", "diphosphopyridine nucleotide reduced", "dihydronicotinamide adenine dinucleotide", "nicotinamide adenine dinucleotide reduced", "NAD-reduced", "NADH+H+", "DPNH", "β-NADH", "β-nicotinamide adenine dinucleotide, reduced"] "C21H27N7O14P2" 663.43 -2 "C1(/N(\C=C/CC(/C(N)=O)=1)[C@@H]5(O[C@H](COP(OP(OC[C@H]4(O[C@@H](n2(c3(c(nc2)c(N)ncn3)))[C@H](O)[C@H](O)4))(=O)[O-])(=O)[O-])[C@@H](O)[C@@H](O)5))"
"NADH-P-OR-NOP" "NAD(P)H" ["β-NAD(P)H"] null null -2 "C1(/N(\C=C/CC(/C(N)=O)=1)[C@@H]5(O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2(O[C@H]([C@H](O[R])[C@H](O)2)n4(cnc3(c(N)ncnc34))))[C@@H](O)[C@@H](O)5))"
"NADHX" "NADHX" [] "C21H29N7O15P2" 681.445 -2 "C1(/N(C(O)CCC(/C(N)=O)=1)[C@@H]5(O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2(O[C@H]([C@H](O)[C@H](O)2)n4(cnc3(c(N)ncnc34))))[C@@H](O)[C@@H](O)5))"
"NADP" "NADP⁺" ["coenzyme II", "triphosphopyridine nucleotide", "nicotinamide adenine dinucleotide phosphate", "NADP-oxidized", "NADP-ox", "TPN", "TPN+", "TPN-ox", "nicotinamide adenine dinucleotide-P", "NADP(+)", "NADP", "β-NADP⁺"] "C21H25N7O17P3" 740.386 -3 "c1([n+](cc(cc1)C(=O)N)[C@@H]2(O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](OP([O-])(=O)[O-])[C@H](O)5))(=O)[O-])(=O)[O-]))"
"NADPH" "NADPH" ["reduced nicotinamide adenine dinucleotide phosphate", "NADPH2", "NADPH₂", "dihydrotriphosphopyridine nucleotide", "reduced dihydrotriphosphopyridine nucleotide", "dihydronicotinamide adenine dinucleotide phosphate", "dihydronicotinamide adenine dinucleotide phosphate reduced", "reduced NADP", "NADP-red", "TPNH", "dihydronicotinamide adenine dinucleotide-P", "β-NADPH", "β-nicotinamide adenine dinucleotide phosphate, reduced"] "C21H26N7O17P3" 741.394 -4 "C1(\N(/C=C(C\C=1)/C(=O)N)[C@@H]2(O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](OP([O-])(=O)[O-])[C@H](O)5))(=O)[O-])(=O)[O-]))"
"NADPHX" "NADPHX" [] "C21H28N7O18P3" 759.41 -4 "C1(/N(C(O)CCC(/C(=O)N)=1)[C@@H]2(O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]5(O[C@@H](n3(c4(c(nc3)c(N)ncn4)))[C@H](OP([O-])(=O)[O-])[C@H](O)5))(=O)[O-])(=O)[O-]))"
"NaF" "sodium fluoride" ["NaF"] "NaF" 41.988 0 null
"NAIR" "4-nitro-5-aminoimidazole ribonucleotide" ["NAIR"] "C7H10N4O9P" 325.151 -1 "c1(nc([N+]([O-])=O)c([NH3+])n1[C@@H]2(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)2))"
"Naphthalenes" "a naphthalene" [] null null 0 null
"Naphthoquinones" "a naphthoquinone" [] null null 0 null
"Nascent-peptidoglycan-dimer" "a nascent peptidoglycan dimer (generic)" ["a GlcNAc-(1->4)-MurNAc-pentapeptide dimer diphosphoundecaprenol", "a N-acetylglucosamine--N-acetylmuramoyl-(pentapeptide) dimer pyrophosphoryl-undecaprenol"] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))[C@H](O)[C@@H](NC(=O)C)3))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)4))([O-])=O)(=O)[O-]"
"NCCS" "a nonfluorescent chlorophyll catabolite" ["NCCs"] null null 0 "C(CC1(\C(/N=C(C(/C)=1)/C=O)CC4(\C(C5(/C(C(C(C3([C@H](C(/C)=C(CC2(NC(C(/[R1])=C(C)/2)=O))/N=3)CCC(O)=O))C(/N=4)=5)C(O[R3])=O)=O))C)))[R2]"
"NDP-26-dideoxy-D-threo-4-hexulose" "an NDP-2,6-dideoxy-D-threo-4-hexulose" [] null null -2 "C[C@H]2(O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@H]([C@H]([R])[C@H](O)1)[a nucleobase]))C[C@@H](O)C(=O)2)"
"NDP-26-dideoxy-L-erythro-4-hexulose" "an NDP-2,6-dideoxy-L-erythro-4-hexulose" [] null null -2 "C[C@@H]2(O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@H]([C@H]([R])[C@H](O)1)[a nucleobase]))C[C@@H](O)C(=O)2)"
"NDP-34-didehydro-26-dideoxy-D-glucose" "an NDP-3,4-didehydro-2,6-dideoxy-α-D-glucose" [] null null -2 "C[C@H]2(O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@H]([C@H]([R])[C@H](O)1)[a nucleobase]))CC(=O)C(=O)2)"
"NDP-4-dehydro-26-dideoxy-D-glucose" "an NDP-4-dehydro-2,6-dideoxy-α-D-glucose" ["an NDP-4-keto-2,6-dideoxy-α-D-glucose", "an NDP-4-oxo-2,6-dideoxy-α-D-glucose"] null null -2 "C[C@H]2(O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@H]([C@H]([R])[C@H](O)1)[a nucleobase]))/C=C(C(=O)2)/O)"
"NDP-4-dehydro-6-deoxy-D-glucose" "an NDP-4-dehydro-6-deoxy-α-D-glucose" ["an NDP-4-keto-6-deoxy-α-D-glucose", "an NDP-4-oxo-6-deoxy-α-D-glucose"] null null -2 "C[C@H]2(O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@H]([C@H]([R])[C@H](O)1)[a nucleobase]))[C@H](O)[C@@H](O)C(=O)2)"
"NDP-alpha-D-glucoses" "an NDP-α-D-glucose" ["nucleoside diphosphate-α-D-glucose", "a nucleoside diphosphate-α-D-glucose"] null null -2 "C([C@H]2(O[C@H](OP(OP(OC[C@@H]1([C@H]([C@H]([C@@H](O1)[a nucleobase])[R])O))([O-])=O)([O-])=O)[C@@H]([C@H]([C@@H]2O)O)O))O"
"NDP-glucoses" "a nucleoside diphosphate-glucose" ["nucleoside diphosphate-glucose", "an NDP-glucose"] null null -2 "C([C@H]2(O[C@@H](OP(OP(=O)([O-])OC[C@@H]1([C@H]([C@H]([C@@H](O1)[a nucleobase])[R])O))([O-])=O)[C@@H]([C@H]([C@@H]2O)O)O))O"
"NDP-HEXOSE" "a nucleoside diphosphate-hexose" ["an NDP-hexose"] null null -2 "C(O)C2(OC(OP(=O)([O-])OP(=O)([O-])OC[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)1))C(O)C(O)C(O)2)"
"NDP-sugars" "an NDP-sugar" ["a nucleoside diphosphate sugar"] null null 0 null
"NEDD8-Activating-Enzyme-E1-L-cys" "an [E1 NEDD8-activating enzyme]-L-cysteine" [] null null 0 "C(=O)([an [E1 NEDD8-activating enzyme]])[C@@H](N[an [E1 NEDD8-activating enzyme]])CS"
"NEDD8-conjugating-proteins-E2-L-cys" "an [E2 NEDD8-conjugating enzyme]-L-cysteine" [] null null 0 "C(=O)([an [E2 NEDD8-conjugating enzyme]])[C@@H](N[an [E2 NEDD8-conjugating enzyme]])CS"
"Negatively-charged-polar-amino-acids" "a negatively-charged polar amino acid" [] null null 0 null
"Neoagaro-oligosaccharides" "a neoagaro-oligosaccharide" [] null null 0 "C(O)[C@@H]1([C@H](O)[C@@H]([C@@H](O)[C@H](O[R1])O1)O[C@@H]2(O[C@H]6(CO[C@H]([C@H](O)2)[C@H](O[C@@H]3(O[C@@H]([C@H](O)[C@@H]([C@@H](O)3)O[C@@H]5(O[C@H]4(CO[C@@H]([C@@H]4O)[C@H](O)5)))CO))6)))"
"Neolacto-Series-GSLs" "a neolacto-series glycosphingolipid" [] null null 0 "C(O[R3])[C@H](NC(=O)[R2])[C@H](O)[R1]"
"Neolactopentaosylceramides" "a neolactopentaosylceramide" ["N-acetyl-D-glucosaminyl-1,3-β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-β-D-glucosyceramide", "an IV³-β-D-galactosaminylneolactotetraosylceramide", "an N-acetyl-β-D-glucosaminyl-(1-3)-β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1-3)-β-D-galactosyl-1,4-β-D-glucosyl-(1↔1)-ceramide", "an N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D- galactosyl-1,4-β-D-glucosylceramide", "an N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-β-D-glucosyl-(1↔1)-ceramide", "an N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-N-acetyl-β-D-glucosaminyl-(1→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-ceramide", "a β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1)-ceramide", "a lacto-N-neopentaosylceramide", "a lactoneopentaosylceramide", "nLc5", "nLc5Cer"] null null 0 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1(O[C@H](CO)[C@H]([C@H](O)[C@@H](O)1)O[C@@H]5(O[C@H](CO)[C@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)2)O[C@@H]4(O[C@H](CO)[C@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@H]([C@H](O)[C@@H](NC(C)=O)3)O))[C@@H](O)4)))[C@@H](O)5)))NC(=O)[R]"
"Neomycins" "a neomycin" [] null null 0 null
"Neopterins" "a neopterin" [] "C9H11N5O4" 253.217 0 "c2(nc1(nc([nH]c(c1nc(C(C(O)CO)O)2)=O)N))"
"Neurotransmitters" "a neurotransmitter" [] null null 0 null
"Neutral-Amino-Acids" "a neutral amino acid" [] null null 0 null
"NH42SO4" "ammonium sulfate" [] "(NH4)2(SO4)" 132.134 0 null
"NH4CL" "ammonium chloride" [] "(NH4)Cl" 53.491 0 null
"NI+2" "Ni²⁺" ["nickel(II)", "Ni⁺⁺", "Ni^II"] "Ni" 58.7 2 "[Ni+2]"
"Ni-Fe-S-Clusters" "a nickel-containing cofactor" ["Ni-Fe active site", "an NiFeS center", "an NiFeS cluster", "an [NiFeS] cluster"] null 87.907 0 null
"NIACINAMIDE" "nicotinamide" ["6-aminonicotinamide", "vitamin PP", "niacinamide", "nicotinic acid amide", "vitamin B₃"] "C6H6N2O" 122.126 0 "c1(ncc(C(=O)N)cc1)"
"NIACINE" "nicotinate" ["3-pyridinecarboxylic acid", "nicotinic acid", "wampocap", "nicolar", "nicocap", "nicobid", "nico-400-", "nicamin", "niacin", "niacine", "vitamin B₃", "3-pyridinecarboxylate", "pyridine-3-carboxylate"] "C6H4NO2" 122.103 -1 "c1(ccc(C(=O)[O-])cn1)"
"Nickel-Tetrapyrroles" "a nickel tetrapyrrole" [] null null 0 null
"Nicotinamide-Mononucleotides" "a nicotinamide mononucleotide" [] null null 0 null
"NICOTINAMIDE_NUCLEOTIDE" "β-nicotinamide D-ribonucleotide" ["β-nicotinamide mononucleotide", "β-nicotinamide ribonucleotide", "β-nicotinamide nucleotide"] "C11H14N2O8P" 333.214 -1 "C(OP(=O)([O-])[O-])[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)[n+]2(cccc(C(=O)N)c2))"
"NICOTINAMIDE_RIBOSE" "1-(β-D ribofuranosyl)nicotinamide" ["β-nicotinamide D-ribonucleotide", "N-ribosyl-nicotinamide", "nicotinamide ribonucleoside", "nicotinamide ribose", "nicotinamide riboside", "ribosylnicotinamide", "nicotinamide-β-riboside", "vitamin B₃"] "C11H15N2O5" 255.25 1 "C(O)[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)[n+]2(cccc(C(=O)N)c2))"
"NICOTINATE_NUCLEOTIDE" "β-nicotinate D-ribonucleotide" ["nicotinate dinucleotide", "β-nicotinate-D-nucleotide", "nicotinic acid nucleotide", "nicotinic acid mononucleotide", "nicotinic acid ribonucleotide", "nicotinate-D-ribonucleotide", "nicotinate ribonucleotide", "nicotinate nucleotide", "deamido-nicotinamide mononucleotide", "deamido-NMN", "nicotinate D-ribonucleotide", "nicotinate mononucleotide", "NaMN"] "C11H12NO9P" 333.191 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@@H](O)[C@@H](O)[C@H]([n+]1(cccc(C(=O)[O-])c1))O2)"
"Nigerans" "nigeran" ["mycodextran"] null null 0 "C(O)[C@H]1(O[C@@H]([C@H](O)[C@@H](O[R1])[C@H](O)1)O[C@@H]3([C@@H](CO)O[C@H](O[C@H]2([C@H](O)[C@@H](CO)O[C@H](O[R2])[C@H](O)2))[C@H](O)[C@@H](O)3))"
"NITRATE" "nitrate" ["NO₃", "NO₃^-"] "NO3" 62.005 -1 "N(=O)(=O)[O-]"
"NITRIC-OXIDE" "nitric oxide" ["NO", "nitrogen monoxide", "nitrogen protoxide"] "NO" 30.006 0 "N=O"
"Nitriles" "a nitrile" ["nitrile", "R-CN"] null null 0 "C(#N)[R]"
"NITRITE" "nitrite" ["NO₂", "NO₂^-", "nitrous acid"] "NO2" 46.005 -1 "N([O-])=O"
"Nitroalkanes" "a nitroalkane" [] null null 0 "[N+]([R])(=O)[O-]"
"Nitroaromatic-Compounds" "a nitroaromatic compound" [] null null 0 null
"Nitroaromatic-Red-Compounds" "a hydroxylamino group-containing compound" [] null null 0 "C([R])NO"
"Nitrobenzenes" "a nitrobenzene" [] null null 0 null
"Nitrogen-Molecular-Entities" "a nitrogen molecular entity" [] null null 0 null
"Nitrohydrocarbons" "a nitrohydrocarbon" [] null null 0 "[N+]([R])(=O)[O-]"
"Nitroso-Compounds" "a nitroso compound" [] null null 0 null
"Nitrosoaromatic-Compounds" "a nitrosoaromatic compound" [] null null 0 null
"NITROUS-OXIDE" "nitrous oxide" ["N₂O"] "N2O" 44.013 0 "N#N=O"
"NMNH" "reduced β-nicotinamide D-ribonucleotide" ["nicotinamide mononucleotide (reduced)", "NMNH"] "C11H15N2O8P" 334.222 -2 "C1(/N(\C=C/CC(/C(N)=O)=1)[C@@H]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)2))"
"NMP-Sugars" "an NMP-sugar" ["a nucleoside monophosphate sugar"] null null 0 null
"NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO" "N-acetyl-β-D-glucosaminyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphosphodolichol" ["an {N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl}diphosphodolichol", "an N,N'-diacetylchitobiosyldiphosphodolichol", "a chitobiosyldiphosphodolichol", "chitobiosyldiphosphodolichol", "N,N'-diacetylchitobiosyldiphosphodolichol", "an (N-acetylglucosaminyl)₂-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[C@H]2(O[C@H](CO)[C@@H](O[C@H]1([C@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O1)O))[C@H](O)[C@@H](NC(=O)C)2))(=O)[O-])(=O)[O-])C"
"NN-Dimethyl-Ornithine-Lipid" "an N,N-dimethylornithine lipid" [] null null 0 "C([R1])[C@@H](OC(C[R2])=O)CC(=O)N[C@H](C([O-])=O)CCC[NH+](C)C"
"NNN-Trimethyl-Ornithine-Lipid" "an N,N,N-trimethylornithine lipid" [] null null 0 "C([R1])[C@@H](OC(C[R2])=O)CC(=O)N[C@H](C([O-])=O)CCC[N+](C)(C)C"
"No-Alkenyl-Thiohydroximate-O-Sulfates" "an N-(sulfonatooxy)alkanimidothioic acid without a terminal double bond" ["an aliphatic thiohydroximate-O-sulfate without a terminal alkene"] null null -1 "C(S)([R])=NOS(=O)(=O)[O-]"
"NOCARDICIN-A" "nocardicin A" [] "C23H23N4O9" 499.456 -1 "C3([C@H](NC(=O)C(/c1(ccc(OCC[C@@H]([NH3+])C(=O)[O-])cc1))=N/O)C(=O)N([C@H](c2(ccc(O)cc2))C(=O)[O-])3)"
"Nocardicins" "a nocardicin" [] null null 0 null
"Non-Acylated-Acyl-Acceptors" "a non-acylated acyl acceptor" ["a non-acylated acyl donor"] null null 0 "O[R]"
"Non-alpha-amino-acids" "a non-α amino acid" [] null null 0 null
"Non-D-Ala-Teichoic-Acid" "a non-D-alanylated teichoic acid precursor" [] null null 0 null
"Non-Metabolic-Compounds" "a non-metabolic compound" [] null null 0 null
"Non-polar-amino-acids" "a non-polar amino acid" ["a neutral L-amino acid"] null null 0 null
"Non-standard-amino-acids" "a non-proteinogenic α-amino acid" ["a non-standard α amino acid"] null null 0 null
"Nonionic-Detergents" "a nonionic detergent" [] null null 0 null
"Nonribosomal-Peptides" "a non-ribosomal peptide" [] null null 0 null
"NRPS-Group" "[non-ribosomal peptide synthase] group" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a non-ribosomal peptide synthase])C(=O)[a non-ribosomal peptide synthase])[C@@H](O)C(=O)NCCC(=O)NCCS"
"NSAID" "a non-steroidal anti-inflammatory drug" [] null null 0 null
"nu-Carrageenan" "ν-carrageenan" [] null null -6 "C(O)[C@H]4(O[C@@H](O[C@@H]3([C@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]2([C@@H](O)[C@H](O[C@@H]1([C@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](O[R2])O[C@H](COS(=O)([O-])=O)1))O[C@H](CO)[C@H](OS(=O)([O-])=O)2))O[C@H](COS(=O)([O-])=O)3))[C@H](O)[C@@H](O[R1])[C@@H](OS(=O)([O-])=O)4)"
"Nucleobase-analogues" "a nucleobase analogue" [] null null 0 null
"Nucleobase-Containing-Molecular-Entities" "a nucleobase-containing molecular entity" [] null null 0 null
"Nucleobases-in-DNA" "a nucleobase within DNA" [] null null 0 "[a nucleobase within DNA]"
"Nucleobases-in-mRNA" "a nucleobase within mRNA" [] null null 0 null
"Nucleobases-in-Nucleic-Acids" "a nucleobase within a nucleic acid" [] null null 0 null
"Nucleobases-in-RNA" "a nucleobase within RNA" [] null null 0 null
"Nucleobases-in-rRNA" "a nucleobase within rRNA" [] null null 0 null
"Nucleobases-in-tRNA" "a nucleobase within tRNA" [] null null 0 null
"Nucleoside-3-5-bisphosphate" "a nucleoside 3',5'-bisphosphate" [] null null -4 "[C@H]1([R])([C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O[C@@H]([a nucleobase])1)"
"Nucleoside-Diphosphates" "a nucleoside diphosphate" ["NDP"] null null -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)1)"
"Nucleoside-Diphosphocholines" "a nucleoside diphosphocholine" [] null null -1 "C[N+](C)(C)CCOP(OP(OC[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)1))(=O)[O-])([O-])=O"
"Nucleoside-Monophosphates" "a nucleoside 5'-monophosphate" ["mononucleotide", "a nucleoside 5'-phosphate", "NMP", "a nucleoside monophosphate"] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)1)"
"Nucleoside-Phosphate-Groups" "a nucleoside phosphate group" [] null null 0 null
"Nucleoside-Triphosphates" "a nucleoside triphosphate" ["NTP", "a nucleoside 5'-triphosphate"] null null -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)1)"
"Nucleosides" "a nucleoside" ["nucleoside"] null null 0 "C(O)[C@H]1(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)1)"
"Nucleosides-Analogues" "a nucleoside analog" [] null null 0 null
"Nucleosides-in-Nucleic-Acids" "a nucleoside within nucleic acids" [] null null 0 null
"Nucleotide-Alditols" "a nucleotide alditol" [] null null 0 null
"Nucleotide-Carbohydrates" "a nucleotide-carbohydrate" [] null null 0 null
"Nucleotide-Conjugates" "a nucleotide conjugate" [] null null 0 null
"NUCLEOTIDE-SUGARS" "a nucleotide sugar" [] null null 0 null
"Nucleotides" "a nucleotide" ["nucleotide", "a nucleoside phosphate"] null null 0 "C(O[R3])[C@H]1(O[C@@H]([a nucleobase])[C@H]([R1])[C@H](O[R2])1)"
"Nucleotides-in-Nucleic-Acids" "a nucleotide within nucleic acids" [] null null 0 null
"NUKED-PENTOSE-RING" "nt-pentose-ring" [] "C5H10O4" 134.132 0 "C(C1(C(C(CO1)O)O))O"
"Nylon-6" "nylon-6 polymer" [] null null -1 "C(CCCCC(NCCCCCC(=O)NCCCCCC([O-])=O)=O)NC(=O)CCCCC[R1]"
"O-acetyl-ADP-riboses" "an O-acetyl-ADP-ribose" ["OAADPr"] null null -2 "C(OP(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-])(=O)[O-])[C@@H]4([C@@H]([R2])[C@@H]([R1])C(O4)O)"
"O-Acetylated-Amino-Acids" "an O-acetylated amino acid" [] null null 0 null
"O-Acyl-L-Carnitines" "an O-acyl-L-carnitine" [] null null 0 "C([C@H](OC([R])=O)CC(=O)[O-])[N+](C)(C)C"
"O-acylcarnitines" "an O-acyl-carnitine" ["an O-acyl-DL-carnitine"] null null 0 "C(C(OC([R])=O)CC(=O)[O-])[N+](C)(C)C"
"O-acylpseudotropines" "an O-acylpseudotropine" [] null null 1 "C[NH+]1([C@H]2(C[C@H](OC(=O)[R])C[C@H]1CC2))"
"O-acyltropines" "an O-acyltropine" [] null null 0 "C([R1])(=O)OC1(CC2(CCC(C1)N2C))"
"O-ALKYLGLYCERONE" "an O-alkylglycerone" [] null null 0 "C(O)C(=O)COC[R]"
"O-Antigens" "a lipid-linked O antigen" ["an O-specific polysaccharide", "an O polysaccharide", "an O side-chain"] null null 0 null
"O-D-MANNOSYL-PROTEIN" "a 3-O-(α-D-mannosyl)-(Ser/Thr)-[protein]" ["a [protein]-O-D-mannosyl-(L-serine/L-threonine)"] null null 0 "C([C@@H](N[a protein])C([R])O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1))(=O)[a protein]"
"O-DGAL-HEX-0:0_1:ALDI" "o-dgal-HEX-0:0|1:aldi" ["D-Gal-ol"] null null 0 null
"O-Glucosylsterols" "a sterol 3-glucoside" ["a sterol 3-b-D-glucoside", "a sterol 3-D-glucoside", "an O-glucosylsterol"] null null 0 "CC23(CCC4(C1(CCC(CC1CCC(C(CCC2[R])3)4)OC5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O))C))"
"O-Glycans" "an O-linked glycoprotein" [] null null 0 "C([C@H](C([R1])O[R2])N[a protein])(=O)[a protein]"
"O-Linked-Mannose-Glycans" "an O-linked mannose glycan" [] null null 0 null
"O-Long-Chain-Acyl-L-Carnitines" "an O-(long-chain-acyl)-L-carnitine" [] null null 0 "C(CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)[R]"
"O-Medium-Chain-Acyl-L-Carnitines" "an O-medium-chain-acyl-L-carnitine" [] null null 0 "C([C@H](OC(CCCCC[R])=O)CC(=O)[O-])[N+](C)(C)C"
"O-Methylated-Amino-Acids" "an O-methylated amino acid" ["an O-methyl amino acid", "an amino acid methyl-ester"] null null 0 null
"O-PHENANTHROLINE" "o-phenanthroline" ["1,10-phenanthroline", "1,10-fenanthroline", "1,10-o-phenanthroline", "2-phenanthroline", "orthophenanthroline", "β-phenanthroline"] "C12H8N2" 180.209 0 "c2(ccc3(ccc1(cccnc1c(n2)3)))"
"O-PHOSPHO-L-HOMOSERINE" "O-phospho-L-homoserine" ["o-phosphohomoserine"] "C4H8NO6P" 197.084 -2 "C(OP([O-])(=O)[O-])C[C@H]([NH3+])C([O-])=O"
"O-phospho-phospho-alpha-glucans" "3-O-phospho-[6-O-phospho-α-glucan]" [] null null -4 "C(O)[C@@H]4([C@@H](O[R1])[C@H](O)[C@@H](O)[C@@H](O[C@H]3([C@H](O)[C@@H](O)[C@@H](O[C@H]2([C@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[R2])O[C@H](CO)1))O[C@H](COP([O-])(=O)[O-])2))O[C@H](CO)3))O4)"
"O-Short-Chain-Acyl-L-Carnitines" "an O-short-chain-acyl-L-carnitine" [] null null 0 "C([C@H](OC([R])=O)CC(=O)[O-])[N+](C)(C)C"
"O-SUCCINYL-L-HOMOSERINE" "O-succinyl-L-homoserine" ["O-succinyl-homoserine", "succinyl-homoserine"] "C8H12NO6" 218.186 -1 "C(CC(=O)OCC[C@@H](C([O-])=O)[NH3+])C([O-])=O"
"O-SUCCINYLBENZOATE" "2-succinylbenzoate" ["o-succinyl-benzoate", "2-succinyl-benzoate", "o-succinylbenzoate", "4-(2-carboxyphenyl)-4-oxobutanoate"] "C11H8O5" 220.181 -2 "c1(ccc(C(=O)[O-])c(c1)C(=O)CCC(=O)[O-])"
"OCTANOL" "octan-1-ol" ["1-octanol", "caprylic alcohol", "N-octanol", "octyl-alcohol", "N-octyl-alcohol", "octanol"] "C8H18O" 130.23 0 "CCCCCCCCO"
"Octanoylated-domains" "a [lipoyl-carrier protein] N⁶-octanoyl-L-lysine" ["an octanoylated protein lipoyl-domain"] null null 0 "CCCCCCCC(=O)NCCCC[C@@H](C(=O)[a [lipoyl-carrier protein]])N[a [lipoyl-carrier protein]]"
"Octanoylated-Gcv-H" "a [glycine-cleavage complex H protein] N⁶-octanoyl-L-lysine" [] null null 0 "CCCCCCCC(=O)NCCCC[C@@H](C(=O)[a glycine-cleavage complex H protein])N[a glycine-cleavage complex H protein]"
"Octanoylated-PqsC" "a [PqsC protein]-S-octanoyl-L-cysteine" [] null null 0 "CCCCCCCC(SC[C@@H](C(=O)[a [PqsC protein]])N[a [PqsC protein]])=O"
"OCTAPRENYL-DIPHOSPHATE" "all-trans-octaprenyl diphosphate" ["farnesylfarnesylgeranyl-PP", "octaprenyl pyrophosphate", "OPP", "farnesylfarnesylgeraniol", "octaprenyl diphosphate"] "C40H65O7P2" 719.897 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"OCTAPRENYL-METHOXY-BENZOQUINONE" "2-methoxy-6-(all trans-octaprenyl)benzene-1,4-diol" ["2-octaprenyl-6-methoxy-benzene-1,4-diol", "2-octaprenyl-6-methoxyhydroquinone", "2-octaprenyl-6-methoxyquinol"] "C47H72O3" 685.084 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(c(OC)cc(c1)O)O)"
"OCTAPRENYL-METHYL-METHOXY-BENZQ" "5-methoxy-2-methyl-3-(all-trans-octaprenyl)benzene-1,4-diol" ["2-octaprenyl-3-methyl-6-methoxy-1,4-benzenediol", "6-methoxy-3-methyl-2-octaprenylquinol", "2-octaprenyl-3-methyl-6-methoxyhydroquinone", "2-octaprenyl-3-methyl-6-methoxyquinol", "6-methoxy-3-methyl-2-(all-trans-octaprenyl)-1,4-benzoquinol"] "C48H74O3" 699.111 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(c(OC)cc(c1C)O)O)"
"OCTAPRENYL-METHYL-OH-METHOXY-BENZQ" "3-demethylubiquinol-8" ["2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol", "OMHMB", "2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone"] "C48H74O4" 715.11 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(O)c(OC)c(O)c(O)c(C)1)"
"Octoses" "an octose" [] null null 0 null
"Odd-Saturated-Fatty-Acyl-CoA" "an odd numbered straight chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Odd-Straight-Chain-234-Sat-FA" "an odd numbered straight chain 2,3,4-saturated fatty acid" [] null null -1 "C([R])CC([O-])=O"
"Odd-Straight-Chain-234-Sat-FALD" "an odd numbered straight chain 2,3,4-saturated fatty aldehyde" [] null null 0 "C([R])CC=O"
"OH" "OH^-" ["hydroxyl", "hydroxyl ion", "OH", "hydroxide", "hydroxide ion"] "HO" 17.007 -1 "[OH-]"
"OH-HEXANOYL-COA" "(S)-3-hydroxyhexanoyl-CoA" ["OH-hexanoyl-CoA", "3-OH-hexanoyl-CoA"] "C27H42N7O18P3S" 877.646 -4 "CCC[C@@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"OH-MYRISTOYL" "UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-α-D-glucosamine" ["UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine", "UDP-2,3-diacyl-glucosamine", "UDP-2,3-bis(3-hydroxymyristoyl)glucosamine", "UDP-2,3-bis[(3R)-3-hydroxymyristoyl]-α-D-glucosamine", "UDP-2,3-bis[O-(3R)-3-hydroxymyristoyl]-α-D-glucosamine"] "C43H75N3O20P2" 1016.021 -2 "CCCCCCCCCCC[C@H](CC(N[C@@H]1([C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))[O-])CO)O)OC(C[C@@H](CCCCCCCCCCC)O)=O))=O)O"
"OH-PYR" "3-hydroxypyruvate" ["β-hydroxypyruvate", "OH-pyruvate", "OH-pyr", "hydroxypyruvate", "hydroxypyruvic acid", "3-hydroxy-2-oxopropanoic acid", "3-hydroxy-2-oxopropanoate", "β-hydroxypyruvic acid"] "C3H3O4" 103.054 -1 "C(C(=O)C([O-])=O)O"
"OHyW-58-tRNAPhe" "7-[4-methoxy-(2-hydroxy-3-amino-3-carboxypropyl)]-wyosine³⁷ in tRNA^Phe" ["OHyW-58 in tRNA^Phe"] null null -1 "Cc1(nc3(n(c(CC(O)[C@H]([NH3+])C(=O)OC)1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"OHyW-tRNAPhe" "2-hydroxy-wybutosine³⁷ in tRNA^Phe" ["OHyW in tRNA^Phe"] null null -2 "Cc1(nc3(n(c(CC(O)[C@H](NC(OC)=O)C(=O)OC)1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"OHyWstar-tRNA" "7-(2-hydroxy-3-amino-3-carboxypropyl)-wyosine³⁷ in tRNA^Phe" ["OHyW* in tRNA^Phe"] null null -2 "Cc1(nc3(n(c(CC(O)[C@H]([NH3+])C(=O)[O-])1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"Oleandrose" "oleandrose" [] null null 0 null
"Oleanonic-acid-type-ginsenosides" "an oleanonic-acid-type saponin ginsenoside" [] null null 0 null
"OLEATE-CPD" "oleate" ["oleic acid", "(9Z)-octadec-9-enoate", "(9Z)-octadecenoate", "(9Z)-octadecenoic acid", "(9Z)-octadec-9-enoic acid", "(Z)-octadec-9-enoic acid", "18:1 n-9", "18:1Δ9cis", "C18:1 n-9", "cis-9-octadecenoic acid", "cis-Δ⁹-octadecenoic acid", "cis-oleic acid", "octadec-9-enoic acid", "octadecenoate (n-C18:1)", "9-octadecenoic acid"] "C18H33O2" 281.457 -1 "CCCCCCCC\C=C/CCCCCCCC([O-])=O"
"Olefinic-Compounds" "an olefinic compound" [] null null 0 null
"Olefins" "an olefin" [] null null 0 null
"OLEOYL-COA" "oleoyl-CoA" ["oloeyl-CoA (cis)", "cis-octadec-9-enoyl-CoA", "(9Z)-octadec-9-enoyl-CoA", "18:1 cis-9", "18:1(n-9)"] "C39H64N7O17P3S" 1027.953 -4 "CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Oleoyl-lipid" "a [glycerolipid]-oleate" ["an oleoyl-[glycerolipid]"] null null 0 "CCCCCCCC\C=C/CCCCCCCC([a glycerolipid])=O"
"Oligodeoxyribonucleotides" "an oligodeoxyribonucleotide" [] null null -6 "C(OP(O[C@H]2(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)1))([O-])=O)2))([O-])=O)[C@H]3(O[C@@H]([a nucleobase])C[C@H](O[R2])3).C(OP(O[C@H]5(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]4(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)4))([O-])=O)5))([O-])=O)[C@H]6(O[C@@H]([a nucleobase])C[C@H](O[R2])6)"
"Oligomers-Of-16beta-D-Glucans" "a (1->6)-β-D-glucan oligosaccharide" [] null null 0 "C(O[R1])[C@H]2(O[C@@H](OC[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"Oligomers-Of-Galactosamines" "an oligomer of galactosamine" [] null null 0 null
"Oligonucleotides" "a double-stranded oligonucleotide" ["an oligonucleotide_(n-1)", "an oligonucleotide_(n+1)", "an oligonucleotide_(n)", "a ds oligonucleotide"] null null -6 "C(OP(O[C@H]2(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)1))([O-])=O)2))([O-])=O)[C@H]3(O[C@@H]([a nucleobase])C[C@H](O[R2])3).C(OP(O[C@H]5(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]4(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)4))([O-])=O)5))([O-])=O)[C@H]6(O[C@@H]([a nucleobase])C[C@H](O[R2])6)"
"OLIGOPEPTIDES" "an oligopeptide" [] null null 0 null
"OLIGOPHOSPHATE" "an oligophosphate" [] null null -3 "[O-]P([R])(=O)OP([O-])(=O)[O-]"
"Oligoribonucleotides" "an oligoribonucleotide" [] null null 0 null
"Oligosaccharide-Derivatives" "an oligosaccharide derivative" [] null null 0 null
"OLIGOSACCHARIDE-DIPHOSPHODOLICHOL" "a dolichyl diphosphooligosaccharide" ["a dolichyl diphosphooligosaccharide", "an oligosaccharide-diphosphodolichol"] null null -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/[R]CC(/C)=C/CCC(CCOP(OP(O[R])(=O)[O-])(=O)[O-])C"
"Oligosaccharide-Lipid" "a lipid-linked oligosaccharide" ["an oligosaccharide attached to a lipid"] null null 0 null
"Oligosaccharide-Phosphate" "an oligosaccharide phosphate" [] "C88H149N2O74P" 2450.088 0 "CC(N[C@@H]2([C@H]([C@@H]([C@H](O[C@@H](O[C@H]1([C@H](O)[C@@H](NC(C)=O)C(O[C@H](CO)1)OP(O)(=O)O))2)CO)O[C@H]3([C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4([C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5([C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6([C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)))O)O[C@@H]7([C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8([C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)))O))O)O[C@@H]9([C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]%10([C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11([C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@@H]%12([C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O[C@@H]%13([C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O)O[C@@H]%14([C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O)O)))O))O))))O))O))=O"
"Oligosaccharide-Protein" "a protein-linked oligosaccharide" ["an oligosaccharide attached to a protein"] null null 0 null
"Oligosaccharide-Protein-or-Lipid" "a protein- or lipid-linked oligosaccharide" ["an oligosaccharide attached to a protein or a lipid"] null null 0 null
"Oligosaccharides" "an oligosaccharide" [] null null 0 null
"Omega-3-Fatty-Acids" "a ω-3 fatty acid" [] null null 0 null
"Omega-6-Fatty-Acids" "a ω-6 fatty acid" [] null null 0 null
"Omega-9-Fatty-Acids" "an ω-9 fatty acid" [] null null 0 null
"OMEGA-ALDEHYDE-FATTY-ACID" "an ω-oxo fatty acid" [] null null -1 "C(=O)[R]C([O-])=O"
"Omega-carboxyacyl-CoAs" "an ω-carboxyacyl-CoA" [] null null -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC([R]C(=O)[O-])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"OMEGA-HYDROXY-FATTY-ACID" "an ω-hydroxy fatty acid" [] null null -1 "C(O)[R]C([O-])=O"
"Omega-hydroxy-fatty-acyl-coa" "an ω-hydroxy fatty acyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC([R]O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Omega-Hydroxy-long-Chain-Fatty-Acid" "an ω-hydroxy long-chain fatty acid" [] null null -1 "C(O)[R]C([O-])=O"
"Omega-Hydroxy-Long-Chain-Fatty-Acyl-Coa" "a long-chain ω-hydroxy fatty acyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC([R]O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Omega-Hydroxy-Me-Branched-Lipids" "an ω-hydroxy-methyl-branched lipid" [] null null 0 null
"Omega-Hydroxy-Medium-Chain-Fatty-Acid" "an ω-hydroxy medium-chain fatty acid" [] null null -1 "C(O)[R]C([O-])=O"
"Omega-Hydroxy-Short-Chain-Fatty-Acid" "an ω-hydroxy short-chain fatty acid" [] null null -1 "C(O)[R]C([O-])=O"
"Omega-Hydroxy-Very-Long-Chain-Fatty-Acid" "an ω-hydroxy very-long-chain fatty acid" [] null null -1 "C(O)[R]C([O-])=O"
"Omega-OH-Medium-Chain-Fatty-Acyl-Coa" "an ω-hydroxy medium-chain fatty acyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC([R]O)=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Opines" "an opine" [] null null 0 null
"Organic-Acids" "an organic acid" [] null null 0 null
"Organic-Amino-Compounds" "an organic amino compound" [] null null 0 null
"Organic-Anions" "an organic anion" [] null null 0 null
"Organic-aromatic-compounds" "an organic aromatic compound" [] null null 0 null
"Organic-Cations" "an organic cation" [] null null 0 null
"Organic-Cyclic-Compounds" "an organic cyclic compound" [] null null 0 null
"Organic-heterobicyclic-compounds" "an organic heterobicyclic compound" [] null null 0 null
"Organic-heterocyclic-compound" "an organic heterocyclic compound" [] null null 0 null
"Organic-heteromonocyclic-compounds" "an organic heteromonocyclic compound" [] null null 0 null
"Organic-Heteropolycyclic-Compounds" "an organic heteropolycyclic compound" [] null null 0 null
"Organic-heteroptetracyclic-compounds" "an organic heterotetracyclic compound" [] null null 0 null
"Organic-heterotricyclic-compounds" "an organic heterotricyclic compound" [] null null 0 null
"Organic-Hydroxy-Compounds" "an organic hydroxy compound" [] null null 0 null
"Organic-Ions" "an organic ion" [] null null 0 null
"Organic-Phosphates" "an organic phosphate" [] null null 0 null
"Organic-Polycyclic-Compounds" "an organic polycyclic compound" [] null null 0 null
"Organic-Salts" "an organic salt" [] null null 0 null
"Organo-Sulfates" "an organic sulfate" ["an organosulfate", "alkyl sulfate"] null null -1 "O([R])S(=O)(=O)[O-]"
"Organoantimony-Compounds" "an organoantimony compound" [] null null 0 null
"Organoarsenics" "an organoarsenic compound" [] null null 0 null
"Organohalogen-Compounds" "an organohalogen compound" [] null null 0 null
"Organoiodine-Compounds" "an organoiodine compound" [] null null 0 "F[R]"
"Organometallics" "an organometallic compound" [] null null 0 null
"Organometalloidal-Compounds" "an organometalloidal compound" [] null null 0 null
"Organonitrogen-Compounds" "an organonitrogen compound" [] null null 0 null
"Organonitrogen-Heterocyclic-Compounds" "an organonitrogen heterocyclic compound" [] null null 0 null
"Organooxygen-Compounds" "an organooxygen compound" [] null null 0 null
"Organophosphonates" "an organophosphonate" [] null null 0 null
"Organophosphorus-Compounds" "an organophosphorus compound" [] null null 0 null
"Organoselenium-Compounds" "an organoselenium compound" [] null null 0 null
"ORGANOSULFUR" "an organosulfur compound" [] null null 0 null
"Organosulfur-Heterocyclic-Compounds" "an organosulfur heterocyclic compound" [] null null 0 null
"Organothiosulfate" "an organothiosulfate" [] null null -1 "O=S([O-])(=O)S[R]"
"ORNITHINE-LIPIDS" "an ornithine lipid" ["an ornithine amide lipid", "an N^α-[(3R)-3-(acyloxy)acyl]-L-ornithine"] null null 0 "C([R1])[C@@H](OC(C[R2])=O)CC(=O)N[C@H](C([O-])=O)CCC[NH3+]"
"OROTATE" "orotate" ["orotic acid"] "C5H3N2O4" 155.09 -1 "c1(c(C([O-])=O)[nH]c([nH]c(=O)1)=O)"
"OROTIDINE-5-PHOSPHATE" "orotidine 5'-phosphate" [] "C10H10N2O11P" 365.17 -3 "C(OP(=O)([O-])[O-])[C@H]1(O[C@H]([C@H](O)[C@H](O)1)n2(c(C(=O)[O-])cc(=O)[nH]c(=O)2))"
"Orthophosphoric-Monoesters" "a phosphate monoester" ["an orthophosphoric monoester"] null null -2 "[O-]P(=O)([O-])O[R]"
"Osmoregulated-Periplasmic-Glucans" "an osmoregulated periplasmic glucan" ["OPGs", "periplasmic β-D-glucans"] null null 0 null
"Oxacycles" "an oxacycle" [] null null 0 null
"OXALACETIC_ACID" "oxaloacetate" ["keto-oxaloacetate", "oxaloacetic acid", "oxalacetic acid", "oxalacetate"] "C4H2O5" 130.057 -2 "C(C([O-])=O)C(=O)C([O-])=O"
"OXALATE" "oxalate" ["oxalic acid", "ethanedioic acid"] "C2O4" 88.02 -2 "C([O-])(C(=O)[O-])=O"
"OXALO-SUCCINATE" "oxalosuccinate" ["oxalo-succ"] "C6H3O7" 187.085 -3 "C(C([O-])=O)C(C(C(=O)[O-])=O)C([O-])=O"
"OXALYL-COA" "oxalyl-CoA" ["CoA-oxalate"] "C23H31N7O19P3S" 834.515 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"OXAMATE" "oxamate" [] "C2H2NO3" 88.043 -1 "C(C([O-])=O)(=O)N"
"Oxidized-Factor-F420" "an oxidized factor 420" ["an oxidized coenzyme F₄₂₀"] null null -1 "C[C@@H](C(=O)[R])OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn3(c1(c(c(=O)[nH]c(=O)n1)cc2(ccc(O)cc23)))"
"Oxidized-Flavins" "an oxidized flavin" [] null null 0 "Cc1(cc2(c(cc(C)1)n([R])c3(c(n2)c(=O)[nH]c(=O)n3)))"
"OXIDIZED-GLUTATHIONE" "glutathione disulfide" ["glutathione oxidized", "glutathione ox", "oxidized glutathione"] "C20H30N6O12S2" 610.61 -2 "C(SSC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"Oxidized-Polyvinyl-Alcohol" "oxidized polyvinyl alcohol_(n)" [] null null 0 "C([R2])C(=O)CC(=O)C[R1]"
"Oximes" "an oxime" [] null null 0 "C([R1])([R2])=NO"
"Oxo-Fatty-Acids" "an oxo fatty acid" [] null null 0 null
"Oxo-Fatty-Acyl-CoAs" "an oxo-fatty acyl-CoA" [] null null 0 null
"Oxo-glutarate-dehydro-suc-DH-lipoyl" "a [2-oxoglutarate dehydrogenase E2 protein] N⁶-S-succinyldihydrolipoyl-L-lysine" [] null null -1 "C([[2-oxoglutarate dehydrogenase] lipoyl carrier component])C(=O)[C@H](CCCCNC(CCCCC(S)CCSC(CCC([O-])=O)=O)=O)N[[2-oxoglutarate dehydrogenase] lipoyl carrier component]"
"Oxo-glutarate-dehydrogenase-DH-lipoyl" "a [2-oxoglutarate dehydrogenase E2 protein] N⁶-dihydrolipoyl-L-lysine" [] null null 0 "C([[2-oxoglutarate dehydrogenase] lipoyl carrier component])C(=O)[C@H](CCCCNC(CCCCC(S)CCS)=O)N[[2-oxoglutarate dehydrogenase] lipoyl carrier component]"
"Oxo-glutarate-dehydrogenase-lipoyl" "a [2-oxoglutarate dehydrogenase E2 protein] N⁶-lipoyl-L-lysine" [] null null 0 "C([[2-oxoglutarate dehydrogenase] lipoyl carrier component])C(=O)[C@H](CCCCNC(CCCC[C@@H]1(SSCC1))=O)N[[2-oxoglutarate dehydrogenase] lipoyl carrier component]"
"Oxoacid-Derivatives" "an oxoacid derivative" [] null null 0 null
"Oxoicosatetraenoates" "an oxo-ETE" ["an oxoicosatetraenoate", "an oxoeicosatetraenoate"] null null 0 null
"OXOPENTENOATE" "2-oxopent-4-enoate" ["2-oxo-4-pentenoate", "2-oxopentenoate", "2-keto-4-pentenoate", "oxopent-4-enoate", "2-keto-4-pentenoic acid", "2-ketopent-4-enoic acid"] "C5H5O3" 113.093 -1 "C=CCC(=O)C(=O)[O-]"
"Oxosteroids" "an oxosteroid" ["a ketosteroid"] null null 0 null
"OXYGEN-HETEROCYCLES" "an oxygen heterocycle" [] null null 0 null
"OXYGEN-MOLECULE" "dioxygen" ["oxygen molecule", "molecular oxygen", "oxygen"] "O2" 31.999 0 "O=O"
"Oxygen-Substituted-Quinates" "a oxygen substituted quinate" [] null null 0 null
"Oxylipins" "an oxylipin" [] null null 0 null
"Oxyluciferins" "an oxyluciferin" [] null null 0 null
"P-AMINO-BENZOATE" "4-aminobenzoate" ["para-aminobenzoic acid", "p-aminobenzoic acid", "para-aminobenzoate", "p-aminobenzoate", "4-aminobenzoic acid", "pABA"] "C7H6NO2" 136.13 -1 "C(=O)([O-])c1(ccc(cc1)N)"
"P-BENZOQUINONE" "1,4-benzoquinone" ["p-benzoquinone", "2,5-cyclohexadiene-1,4-dione", "chinone", "quinone"] "C6H4O2" 108.096 0 "c1(cc(=O)ccc(=O)1)"
"P-HYDROXY-PHENYLPYRUVATE" "3-(4-hydroxyphenyl)pyruvate" ["p-hydroxyphenylpyruvic acid", "4-hydroxyphenylpyruvate", "hydroxyphenylpyruvate", "p-hydroxyphenylpyruvate"] "C9H7O4" 179.152 -1 "c1(c(CC(C([O-])=O)=O)ccc(c1)O)"
"P-NITROPHENOL" "4-nitrophenol" ["p-nitrophenol", "PNP", "niphen", "4-hydroxynitrobenzene", "para-nitrophenol"] "C6H4NO3" 138.102 -1 "c1(cc([O-])ccc1[N+](=O)[O-])"
"P-Nitrophenyl-5-Nucleotides" "a p-nitrophenyl 5'-nucleotide" [] null null -1 "C(OP(=O)(Oc1(ccc([N+]([O-])=O)cc1))[O-])[C@H]2(O[C@@H]([a nucleobase])[C@H]([R])[C@H](O)2)"
"P-NITROPHENYL-ACETATE" "4-nitrophenyl acetate" ["pNP-acetate", "p-nitrophenyl acetate", "acetic acid p-nitrophenyl ester", "p-acetoxynitrobenzene", "p-nitrophenol acetate", "4-nitrophenyl ethanoate"] "C8H7NO4" 181.148 0 "CC(=O)Oc1(ccc(cc1)[N+]([O-])=O)"
"p-Quinones" "a para-quinone" ["a p-quinone"] null null 0 null
"P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE" "5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" ["(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate", "1-(5-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole", "5'-P-ribosyl-4-(N-succinocarboxamide)-5-aminoimidazole", "5'-p-Ribosyl-4-(N-succinocarboxamide)-5-amino imidazole", "1-(5'-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole"] "C13H15N4O12P" 450.255 -4 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(c(c(nc1)C(=O)NC(C([O-])=O)CC([O-])=O)N))[C@H](O)[C@H](O)2)"
"P1P4-BIS5-NUCLEOSYL-TETRAPHOSPHATE" "P1,P4-bis(5'-nucleosyl) tetraphosphate" [] null null -4 "C(OP([O-])(=O)OP(OP(OP(OC[C@H]1(O[C@H]([C@@H]([C@@H]1O)O)[R2]))([O-])=O)([O-])=O)([O-])=O)[C@@H]2([C@@H](O)[C@@H](O)[C@H]([R1])O2)"
"P3I" "triphosphate" ["inorganic triphosphate", "tripolyphosphate", "PPP_i", "inorganic open chain tripolyphosphate", "P3,i"] "HO10P3" 253.923 -4 "OP(OP(=O)(OP([O-])(=O)[O-])[O-])([O-])=O"
"P4I" "tetraphosphate" ["P_4,i", "inorganic open chain tetrapolyphosphate"] "HO13P4" 332.895 -5 "OP(OP(=O)(OP([O-])(=O)OP(=O)([O-])[O-])[O-])([O-])=O"
"PA-N" "a proanthocyanidin" ["a condensed tannin"] null null 0 "c6(c([R2])c([R1])c(C5(Oc4(c(C1(c3(c(c([R7])c(cc(OC(C1O)c2(c([R1])c([R2])c(c([R4])c([R5])2)[R3]))3)[R8])[R6])))c(c([R7])c(c4CC5O)[R6])[R8])))c([R5])c([R4])6)[R3]"
"PALMITALDEHYDE" "hexadecanal" ["palmitoyl aldehyde", "palmitaldehyde"] "C16H32O" 240.428 0 "CCCCCCCCCCCCCCCC=O"
"PALMITATE" "palmitate" ["hexadecanoate (n-C16:0)", "palmitic acid", "hexadecanoate", "hexadecanoic acid"] "C16H31O2" 255.42 -1 "CCCCCCCCCCCCCCCC([O-])=O"
"Palmitoleoyl-lipid" "a [glycerolipid]-palmitoleate" [] null null 0 "CCCCCC\C=C/CCCCCCCC([a glycerolipid])=O"
"Palmitoleoyl-phospholipid" "a [phospholipid]-palmitoleate" [] null null 0 "CCCCCC\C=C/CCCCCCCC([a phospholipid])=O"
"Palmitoyl-lipid" "a [glycerolipid]-palmitate" [] null null 0 "CCCCCCCCCCCCCCCC([a glycerolipid])=O"
"PALMITYL-COA" "palmitoyl-CoA" ["Palmitoyl-CoA (n-C16:0CoA)", "hexadecanoyl CoA", "palmityl-CoA", "palmitoyl coenzyme A", "palmitoyl CoA"] "C37H62N7O17P3S" 1001.915 -4 "CCCCCCCCCCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"PAMIDRONATE" "pamidronate" ["(3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid", "Amidronate", "Aminomux"] "C3H10NO7P2" 234.062 -1 "C(CC(O)(P(=O)([O-])O)P(=O)([O-])O)[NH3+]"
"PANTETHEINE-P" "4'-phosphopantetheine" ["phosphopantotheine", "pantetheine 4'-phosphate", "phosphopantetheine"] "C11H21N2O7PS" 356.33 -2 "CC([C@@H](O)C(=O)NCCC(NCCS)=O)(C)COP([O-])(=O)[O-]"
"PANTOTHENATE" "(R)-pantothenate" ["vitamin B₅", "(R)-pantothenic acid", "D-pantothenic acid"] "C9H16NO5" 218.229 -1 "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]"
"PANTOYL-LACTONE" "(R)-pantolactone" ["(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone", "(R)-pantoyl lactone", "D-pantolactone", "(R)-pantoyl lactone", "(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone"] "C6H10O3" 130.143 0 "CC1(COC([C@@H]1O)=O)C"
"PAPS" "3'-phosphoadenylyl-sulfate" ["phosphoadenosine-5'-phosphosulfate", "phosphoadenosine phosphosulfate", "3'-phosphoadenosine-5'-phosphosulfate", "3'-phosphoadenylyl sulfate", "3'-phospho-5'-adenylyl sulfate"] "C10H11N5O13P2S" 503.23 -4 "C(OP(=O)([O-])OS(=O)([O-])=O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP([O-])(=O)[O-])3)"
"Paramylon" "paramylon" [] null null 0 "C([C@H]3(O[C@@H](O[C@@H]2([C@H]([C@H](O[C@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[R2])CO)O))O[C@@H]([C@H]2O)CO)O))[C@@H]([C@H]([C@@H]3O)O[R1])O))O"
"Partially-Acetylated-Chitosans" "a chemically-produced chitosan" [] null null 3 "CC(N[C@H]6([C@H](O[R2])O[C@H](CO)[C@@H](O[C@@H]1(O[C@@H](C([C@H](O)[C@@H]([NH3+])1)O[C@@H]5(O[C@H](CO)[C@@H](O[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H]([NH3+])2))[C@H](O)[C@@H](NC(=O)C)3))[C@H](O)[C@@H]([NH3+])4))[C@H](O)[C@@H](NC(=O)C)5))CO))[C@H](O)6))=O"
"PB+2" "Pb²⁺" ["lead(II)", "Pb^II"] "Pb" 207.2 2 "[Pb+2]"
"PE-32-0" "a phosphatidylethanolamine-32:0" ["a PE-32:0", "a PE32:0"] null null 0 null
"PE-32-1" "a phosphatidylethanolamine-32:1" ["a PE-32:1", "a PE32:1"] null null 0 null
"PE-32-2" "a phosphatidylethanolamine-32:2" ["a PE-32:2", "a PE32:2"] null null 0 null
"PECTATE" "a pectate" ["poly(1,4-α-D-galacturonate)(n)", "(1,4-α-D-D-galactosyluronate)n", "1,4-α-D-galacturonide", "a pectic acid", "an α-D-polygalacturonic acid", "a poly(1,4-α-D-galacturonate)"] null null -3 "C([O-])(=O)[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]3([C@@H](C([O-])=O)O[C@H](O[C@H]2([C@@H](C([O-])=O)O[C@H]([R2])[C@@H]([C@H]2O)O))[C@@H]([C@H]3O)O))O)O)[R1])"
"Pectin" "a pectin" ["pectin"] null null 0 "COC([C@H]1(O[C@@H]([C@@H]([C@H]([C@H]1[R1])O)O)O[C@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3([C@H](O[C@@H]([C@@H]([C@H]3O)O)[R2])C(=O)OC))C(=O)OC)))=O"
"Penams" "a penam" [] null null 0 null
"Penems" "a penem" [] null null -1 "C2(=O)(N1([C@H](SC(/[R2])=C(C([O-])=O)/1)C([R1])2))"
"PENICILLIN" "a penicillin" [] null null -1 "CC1(C)(S[C@@H]2([C@H](NC([R])=O)C(=O)N([C@@H](C([O-])=O)1)2))"
"PENICILLIN-G" "penicillin G" ["benzylpenicillin"] "C16H17N2O4S" 333.381 -1 "CC3(C)(S[C@H]2(N(C(=O)[C@@H](NC(=O)Cc1(ccccc1))2)[C@@H](C(=O)[O-])3))"
"PENTACHLOROPHENOL" "pentachlorophenol" ["PCP"] "C6OCl5" 265.33 -1 "c1(c(c(c([O-])c(Cl)c(Cl)1)Cl)Cl)Cl"
"Pentahydroxyflavones" "a pentahydroxyflavone" [] null null 0 null
"Pentapeptides" "a pentapeptide" [] null null 0 "C(C(NC(C(NC(C(NC(C(=O)NC(C([O-])=O)[R5])[R4])=O)[R3])=O)[R2])=O)([NH3+])[R1]"
"Pentaric-Acids" "a pentaric acid" [] null null 0 null
"Pentasaccharides" "a pentasaccharide" [] null null 0 null
"Pentitols" "a pentitol" [] "C5H12O5" 152.147 0 "C(O)C(O)C(O)C(O)CO"
"Pentonic-Acids" "a pentonate" ["a pentonic acid"] null null 0 null
"PENTOSE-1-PHOSPHATES" "a pentose 1-phosphate" [] null null 0 null
"PENTOSE-5-PHOSPHATES" "a pentose 5-phosphate" [] null null 0 null
"Pentose-phosphates" "a pentose phosphate" [] null null 0 null
"PENTOSE-RING" "pentose-ring" [] "C5H10O5" 150.131 0 "C(C1(OC(C(O)C(O)1)O))O"
"Pentoses" "a pentose" [] null null 0 null
"PEPTIDAMIDE-CPD" "a [protein]-amide" ["a peptidyl amide"] null null 0 "N[a protein]"
"Peptide-3-hydroxy-L-Aspartates" "a [protein]-3-hydroxy-L-aspartate" ["a peptide 3-hydroxy-L-aspartate"] null null -1 "C(=O)([a protein])[C@@H](N[a protein])C(O)C(=O)[O-]"
"Peptide-Antibiotics" "a peptide antibiotic" ["Peptide Antibiotic"] null null 0 null
"Peptide-C-terminal-Glycines" "a [protein] C-terminal glycine" ["a C-terminal peptide glycine"] null null -1 "C(N[a protein])C(=O)[O-]"
"Peptide-containing-Lysine-or-Arginines" "a peptide containing lysine or arginine" [] null null 0 "C([R2])CC[C@@H](C(N[C@H](C([a protein])=O)[R3])=O)NC(=O)[C@@H](N[a protein])[R1]"
"PEPTIDE-FORMYLKYNURENINE" "a [protein]-N-formyl-L-kynurenine" ["a peptide formylkynurenine", "a [protein]-formylkynurenine", "a [protein]-(2S)-2-amino-4-[2-(formamido)phenyl]-4-oxobutanoic acid"] null null 0 "C(=O)Nc1(ccccc1C(=O)C[C@@H](C([a protein])=O)N[a protein])"
"Peptide-Group" "a peptide" ["a peptide group"] null null 0 null
"Peptide-Peptidoglycan-NAcMur" "a peptidoglycan with N-acetylmuramoyl-pentapeptide at the reducing end" [] null null -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R2])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@H](C(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)1))2)O)NC(=O)C))C)=O)C)C(=O)[O-]"
"PEPTIDE-TRYPTOPHAN" "a [protein]-L-tryptophan" ["a peptide tryptophan"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])Cc1(c2(c([nH]c1)cccc2))"
"Peptides" "a peptide" [] null null 0 "[a peptide]"
"Peptidoglycan-Cleavage-Products" "a peptidoglycan cleavage product" [] null null 0 null
"Peptidoglycan-DD-crosslinks" "a peptidoglycan with D,D crosslinks" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@H]4(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC(NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@H]([R4])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@H](O[R3])O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)2))3))C)=O)C)C(=O)[O-])[R4])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)4))([O-])=O)(=O)[O-]"
"Peptidoglycan-Dimer" "a peptidoglycan dimer" ["a GlcNAc-(1->4)-MurNAc-peptide dimer", "a N-acetylglucosamine--N-acetylmuramoyl-(peptide) dimer"] null null -2 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)C(O)O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@@H](NC(=O)C)2))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-]"
"Peptidoglycan-GlcNAC" "a peptidoglycan with N-acetyl-β-D-glucosamine at the non-reducing end" [] null null -1 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R2])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C)C(=O)[O-]"
"Peptidoglycan-Internal-Segments" "a peptidoglycan internal segment" [] null null 0 null
"Peptidoglycan-LD-crosslinks" "a peptidoglycan with L,D crosslinks" [] null null -2 "C[C@H](NC([C@H](O[C@@H]2([C@@H](NC(=O)C)[C@H](O[R3])O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))2))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(=O)[C@H](CCC[C@H]([R4])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)C5(OCC([C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)3))4)O5)))C)=O)C)C(=O)[O-])[R4])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"Peptidoglycan-Monomer" "a peptidoglycan monomer" ["a GlcNAc-(1->4)-MurNAc-peptide monomer", "a N-acetylglucosamine--N-acetylmuramoyl-(peptide) momer"] null null 0 "C[C@@H](O[C@@H]2([C@@H](NC(=O)C)C(O)O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))2))C(=O)N[a peptide]"
"Peptidoglycan-tetrapeptides" "a peptidoglycan tetrapeptide" ["L-alanyl-γ-D-glutamyl-L-lysyl/meso-2,6-diaminopimeloyl-D-alanine", "L-Ala-γ-D-Glu-L-Lys/meso-A2pm-D-Ala", "L-alanyl-γ-D-glutamyl-L-lysyl/meso-2,6-diaminoheptanedioyl-D-alanine"] null null 0 "C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](C(N[C@H](C)C([O-])=O)=O)CCCC([NH3+])[R])C(=O)[O-]"
"Peptidoglycan-With-Cle-Pentagly-Bridges" "a peptidoglycan internal segment with cleaved pentaglycine bridge" [] null null 0 "C[C@H](C(N[C@@H](C(=O)[O-])C)=O)NC(=O)[C@H](CCCCNC(CNC(CNC(CNC(CNC(C[NH3+])=O)=O)=O)=O)=O)NC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)O[C@H]4([C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@H]2([C@H](NC(=O)C)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(CNC(CNC(CNC(CNC(C[NH3+])=O)=O)=O)=O)=O)C(N[C@H](C)C([O-])=O)=O)C(=O)N)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R1])[C@H](O)[C@@H](NC(=O)C)1))[C@@H](CO)O2))[C@H](O)[C@@H](NC(=O)C)3))[C@@H](CO)O[C@H]([C@H](NC(=O)C)4)O[R2]))C)C(=O)N"
"Peptidoglycan-with-crosslinks" "a peptidoglycan with cross-links" [] null null 0 null
"Peptidoglycan-with-L-lysine-pentapeptide" "a nascent peptidoglycan with (L-alanyl-γ-D-glutamyl-L-lysyl-D-alanyl-D-alanine) pentapeptide" [] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(OP(O[C@@H]4([C@H](NC(=O)C)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@@H](CCCC[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@H]2([C@H](NC(=O)C)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@@H](CCCC[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C([O-])=O)=O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@@H](CO)O2))[C@H](O)[C@@H](NC(=O)C)3))[C@@H](CO)O4))([O-])=O)(=O)[O-]"
"Peptidoglycans" "a peptidoglycan" [] null null -2 "C[C@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CCCC([R3])[NH3+])NC(=O)CC[C@@H](NC(=O)[C@@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)[C@H](O[R1])O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R2])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(N[C@H](CCC(=O)N[C@@H](CCCC([R3])[NH3+])C(N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4))C)=O)C)C(=O)[O-]"
"Peptidyl-Carrier-Protein-Group" "[peptidyl-carrier protein] group" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCS"
"Peptidyl-nucleosides" "a peptidyl nucleoside" [] null null 0 null
"Perillyl-Alcohols" "perillyl alcohol" [] "C10H16O" 152.236 0 "C=C(C)C1(C/C=C(CC1)/CO)"
"Perillyl-CoA" "perillyl-CoA" [] "C31H44N7O17P3S" 911.707 -4 "C=C(C4(CCC(/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)=C\C4))C"
"Peroxides" "a peroxide" [] null null 0 "O(O[R2])[R1]"
"Perthiols" "a perthiol" ["a persulfide"] null null 0 "S([R1])S"
"PGL" "a dimycocerosyl glycosyl phenolphthiocerol" ["a glycosyl dimycocerosyl phenolphthiocerol", "PGL"] null null 0 "C(CCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@H](C[C@@H](C)C(O[C@H](CCCCCCCCCCCCC[R2]c1(ccc(O[R5])cc1))C[C@H](OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CCCCCCCCCCCCC[R3])CCCC[C@H](C)[C@H](OC)C[R1])=O)C)[R4]"
"PHE" "L-phenylalanine" ["2S-α-phenylalanine", "F", "endophenyl", "phenylalanine", "L-phe", "phe"] "C9H11NO2" 165.191 0 "C([O-])(=O)[C@@H]([NH3+])Cc1(ccccc1)"
"PHENANTHRENE-RING" "phenanthrene-ring" [] "C14H10" 178.233 0 "c1(cc2(ccc3(c(c(cc1)2)cccc3)))"
"Phenolcarboxyphthiodiolenones" "a phenolcarboxyphthiodiolenone" [] null null -1 "CC(/C(=O)C(C)C([O-])=O)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolic-Donors" "a phenolic donor" [] null null 0 "c1([R])(ccc(O)cc1)"
"Phenolphthiocerol-A" "a phenolphthiocerol A" [] null null 0 "CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiocerol-B" "a phenolphthiocerol B" [] null null 0 "C[C@H]([C@H](OC)C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiocerols" "a phenolphthiocerol" [] null null 0 "C[C@H]([C@H](OC)C[R1])CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R2]c1(ccc(O)cc1)"
"Phenolphthiodiolenone" "a phenolphthiodiolenone" [] null null 0 "CC(/C(=O)C[R1])=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R2]c1(ccc(O)cc1)"
"Phenolphthiodiolenone-A" "a phenolphthiodiolenone A" [] null null 0 "CCC(=O)C(\C)=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiodiolenone-B" "a phenolphthiodiolenone B" [] null null 0 "CC(/C(=O)C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiodiolone" "a phenolphthiodiolone" [] null null 0 "C[C@H](C(=O)C[R1])CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R2]c1(ccc(O)cc1)"
"Phenolphthiodiolone-A" "a phenolphthiodiolone A" [] null null 0 "CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiodiolone-B" "a phenolphthiodiolone B" [] null null 0 "C[C@H](C(=O)C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiotriol" "a phenolphthiotriol" [] null null 0 "C[C@H]([C@H](O)C[R1])CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R2]c1(ccc(O)cc1)"
"Phenolphthiotriol-A" "a phenolphthiotriol A" [] null null 0 "CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenolphthiotriol-B" "a phenolphthiotriol B" [] null null 0 "C[C@H]([C@H](O)C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[R]c1(ccc(O)cc1)"
"Phenols" "a phenol" [] null null 0 "c1(c(c([R5])c(c([R1])c([R2])1)O)[R4])[R3]"
"Phenothiazines" "a phenothiazine" [] "C12H9NS" 199.27 0 "c3(cc2(Nc1(ccccc1Sc2cc3)))"
"Phenoxazines" "a phenoxazine" ["phenoxazines"] null null 0 null
"Phenoxyl-rad-of-phenolic-donors" "a phenoxyl radical of a phenolic donor" [] null null 0 "c1([R])(ccc(O)cc1)"
"PHENYL" "acetophenone" ["phenylmethylketone", "methylphenylketone"] "C8H8O" 120.151 0 "CC(=O)c1(ccccc1)"
"Phenyl-Acetates" "a phenyl acetate" [] null null 0 "CC(=O)Oc1(c([R1])c([R2])c(c(c([R5])1)[R4])[R3])"
"PHENYL-PYRUVATE" "3-phenyl-2-oxopropanoate" ["α-ketohydrocinnamic acid", "keto-phenylpyruvate", "phenylpyruvate", "3-phenylpyruvate", "3-phenylpyruvic acid", "2-oxo-3-phenylpropanoate"] "C9H7O3" 163.152 -1 "C([O-])(=O)C(=O)Cc1(ccccc1)"
"PHENYLACETALDEHYDE" "phenylacetaldehyde" ["2-phenylacetaldehyde", "PAA", "α-tolualdehyde", "hyacinthin", "phenylethanal"] "C8H8O" 120.151 0 "C(=O)Cc1(ccccc1)"
"PHENYLACETATE" "phenylacetate" ["2-phenylacetate", "benzeneacetic acid", "phenylacetic acid"] "C8H7O2" 135.142 -1 "C([O-])(=O)Cc1(ccccc1)"
"Phenylalkanoates" "a phenylalkanoate" [] null null -1 "C(c1(ccccc1))[R]C([O-])=O"
"PHENYLETHYLAMINE" "2-phenylethylamine" ["β-phenylethylamine", "phenylethylamine", "phenethylamine", "b-phenylethylamine"] "C8H12N" 122.189 1 "C([NH3+])Cc1(ccccc1)"
"PHENYLGLYOXAL" "phenylglyoxal" ["benzoylcarboxaldehyde", "benzoylformaldehyde", "phenylethanedione", "α-oxobenzeneacetaldehyde", "benzeneacetaldehyde, α-oxo-, monohydrate", "glyoxal, phenyl-"] "C8H6O2" 134.134 0 "C(=O)C(=O)c1(ccccc1)"
"PHENYLHYDANTOIN" "D-phenylhydantoin" ["5R-phenylhydantoin"] "C9H8N2O2" 176.174 0 "c1(ccc(cc1)[C@H]2(NC(=O)NC2=O))"
"PHENYLHYDRAZINE" "phenylhydrazine" ["hydrazine, phenyl-", "hydrazine-benzene", "hydrazobenzene", "hydrazinobenzene", "monophenylhydrazine"] "C6H8N2" 108.143 0 "c1(ccc(cc1)NN)"
"Phenylpropanoids" "a phenylpropanoid" [] null null 0 null
"Phenylurea-Cytokinins" "a phenylurea-type cytokinin" [] null null 0 null
"Phenylureas" "a phenylurea compound" [] null null 0 null
"Pheophytins" "a pheophytin" [] null null 0 null
"PHMB" "p-hydroxymercuribenzoate" ["(p-carboxyphenyl)hydroxymercury", "p-hydroxymercuribenzoic acid", "PHMB"] "C7H5O3Hg" 337.705 -1 "c1(ccc(cc1)C(=O)[O-])[Hg]O"
"Phosphatase-2A-leucine" "a [phosphatase 2A protein] C-terminal L-leucine" ["a C-terminal [phosphatase 2A protein]-leucine"] null null -1 "CC(C)C[C@@H](C([O-])=O)N[a phosphatase-2A]"
"Phosphatase-2A-leucine-methyl-ester" "a [phosphatase 2A protein] C-terminal L-leucine methyl ester" ["a C-terminal [phosphatase 2A protein]-leucine methyl ester"] null null 0 "CC(C)C[C@@H](C(OC)=O)N[a phosphatase-2A]"
"PHOSPHATE-GROUP" "a phosphate group" [] null null -2 "O([R])P([O-])([O-])=O"
"Phosphates" "an inorganic phosphate" [] null null 0 null
"Phosphatidates-34-1" "phosphatidate-34:1" ["phosphatidic acid-34:1", "PA-34:1", "PA34:1"] null null 0 null
"Phosphatidates-34-2" "phosphatidate-34:2" ["phosphatidic acid-34:2", "PA-34:2", "PA34:2"] null null 0 null
"Phosphatidates-34-3" "phosphatidate-34:3" ["phosphatidic acid-34:3", "PA-34:3", "PA34:3"] null null 0 null
"Phosphatidates-34-4" "phosphatidate-34:4" ["phosphatidic acid-34:4", "PA-34:4", "PA34:4"] null null 0 null
"Phosphatidates-34-6" "phosphatidate-34:6" ["phosphatidic acid-34:6", "PA-34:6", "PA34:6"] null null 0 null
"Phosphatidates-36-2" "phosphatidate-36:2" ["phosphatidic acid-36:2", "PA-36:2", "PA36:2"] null null 0 null
"Phosphatidates-36-3" "phosphatidate-36:3" ["phosphatidic acid-36:3", "PA-36:3", "PA36:3"] null null 0 null
"Phosphatidates-36-4" "phosphatidate-36:4" ["phosphatidic acid-36:4", "PA-36:4", "PA36:4"] null null 0 null
"Phosphatidates-36-5" "phosphatidate-36:5" ["phosphatidic acid-36:5", "PA-36:5", "PA36:5"] null null 0 null
"Phosphatidates-36-6" "phosphatidate-36:6" ["phosphatidic acid-36:6", "PA-36:6", "PA36:6"] null null 0 null
"PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA" "a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate" ["a phosphatidyl-myo-inositol 4,5-biphosphate", "PtdIns(4,5)P₂", "1,2-diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate", "PIP2", "phosphatidylinositol-4,5-bisphosphate"] null null -5 "C(OC(=O)[R1])[C@H](COP([O-])(=O)O[C@@H]1([C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)1))OC(=O)[R2]"
"PHOSPHATIDYLCHOLINE" "a phosphatidylcholine" ["a (3-sn-phosphatidyl)choline", "a 1,2-diacyl-sn-glycero-3-phosphocholine", "a choline phosphatide", "an L-alpha-phosphatidylcholine", "lecithin", "a phosphatidyl-N-trimethylethanolamine"] null null 0 "C([N+](C)(C)C)COP(=O)(OC[C@H](OC([R2])=O)COC([R1])=O)[O-]"
"phosphatidylcholine-30:0" "phosphatidylcholine-30:0" ["PC-32:0", "PC32:0"] null null 0 null
"Phosphatidylcholines-32-0" "phosphatidylcholine-32:0" ["PC-32:0", "PC32:0"] null null 0 null
"Phosphatidylcholines-34-1" "phosphatidylcholine-34:1" ["PC-34:1", "PC34:1"] null null 0 null
"Phosphatidylcholines-34-2" "phosphatidylcholine-34:2" ["PC-34:2", "PC34:2"] null null 0 null
"Phosphatidylcholines-34-3" "phosphatidylcholine-34:3" ["PC-34:3", "PC34:3"] null null 0 null
"Phosphatidylcholines-34-4" "phosphatidylcholine-34:4" ["PC-34:4", "PC34:4"] null null 0 null
"Phosphatidylcholines-36-1" "phosphatidylcholine-36:1" ["PC-36:1", "PC36:1"] null null 0 null
"Phosphatidylcholines-36-2" "phosphatidylcholine-36:2" ["PC-36:2", "PC36:2"] null null 0 null
"Phosphatidylcholines-36-3" "phosphatidylcholine-36:3" ["PC-36:3", "PC36:3"] null null 0 null
"Phosphatidylcholines-36-4" "phosphatidylcholine-36:4" ["PC-36:4", "PC36:4"] null null 0 null
"Phosphatidylcholines-36-5" "phosphatidylcholine-36:5" ["PC-36:5", "PC36:5"] null null 0 null
"Phosphatidylcholines-36-6" "phosphatidylcholine-36:6" ["PC-36:6", "PC36:6"] null null 0 null
"Phosphatidylcholines-38-2" "phosphatidylcholine-38:2" ["PC-38:2", "PC38:2"] null null 0 null
"Phosphatidylcholines-38-3" "phosphatidylcholine-38:3" ["PC-38:3", "PC38:3"] null null 0 null
"Phosphatidylcholines-38-4" "phosphatidylcholine-38:4" ["PC-38:4", "PC38:4"] null null 0 null
"Phosphatidylcholines-38-5" "phosphatidylcholine-38:5" ["PC-38:5", "PC38:5"] null null 0 null
"Phosphatidylcholines-38-6" "phosphatidylcholine-38:6" ["PC-38:6", "PC38:6"] null null 0 null
"Phosphatidylcholines-40-2" "phosphatidylcholine-40:2" ["PC-40:2", "PC40:2"] null null 0 null
"Phosphatidylcholines-40-3" "phosphatidylcholine-40:3" ["PC-40:3", "PC40:3"] null null 0 null
"Phosphatidylcholines-40-4" "phosphatidylcholine-40:4" ["PC-40:4", "PC40:4"] null null 0 null
"Phosphatidylcholines-40-5" "phosphatidylcholine-40:5" ["PC-40:5", "PC40:5"] null null 0 null
"PHOSPHATIDYLETHANOLAMINE-KDO2" "7-O-[2-aminoethoxy(hydroxy)phosphoryl]-α-D-Kdo-(2→4)-α-D-Kdo-(2→6)-lipid IV_A" ["phosphatidylethanolamine-Kdo₂-lipid IV_A"] "C86H154N3O40P3" 1963.08 -6 "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1([C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)1)CO[C@@H]4(O[C@H](CO[C@@]3(C(=O)[O-])(O[C@H]([C@H](O)CO)[C@H](O)[C@H](O[C@]2(O[C@H]([C@@H](CO)OP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)C2)C(=O)[O-])C3))[C@H]([C@@H]([C@H]4NC(=O)C[C@H](O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O))"
"Phosphatidylethanolamines-34-1" "phosphatidylethanolamine-34:1" ["PE-34:1", "PE34:1"] null null 0 null
"Phosphatidylethanolamines-34-2" "phosphatidylethanolamine-34:2" ["PE-34:2", "PE34:2"] null null 0 null
"Phosphatidylethanolamines-34-3" "phosphatidylethanolamine-34:3" ["PE-34:3", "PE34:3"] null null 0 null
"Phosphatidylethanolamines-34-4" "phosphatidylethanolamine-34:4" ["PE-34:4", "PE34:4"] null null 0 null
"Phosphatidylethanolamines-36-1" "phosphatidylethanolamine-36:1" ["PE-36:1", "PE36:1"] null null 0 null
"Phosphatidylethanolamines-36-2" "phosphatidylethanolamine-36:2" ["PE-36:2", "PE36:2"] null null 0 null
"Phosphatidylethanolamines-36-3" "phosphatidylethanolamine-36:3" ["PE-36:3", "PE36:3"] null null 0 null
"Phosphatidylethanolamines-36-4" "phosphatidylethanolamine-36:4" ["PE-36:4", "PE36:4"] null null 0 null
"Phosphatidylethanolamines-36-5" "phosphatidylethanolamine-36:5" ["PE-36:5", "PE36:5"] null null 0 null
"Phosphatidylethanolamines-36-6" "phosphatidylethanolamine-36:6" ["PE-36:6", "PE36:6"] null null 0 null
"Phosphatidylethanolamines-38-2" "phosphatidylethanolamine-38:2" ["PE-38:2", "PE38:2"] null null 0 null
"Phosphatidylethanolamines-38-3" "phosphatidylethanolamine-38:3" ["PE-38:3", "PE38:3"] null null 0 null
"Phosphatidylethanolamines-38-4" "phosphatidylethanolamine-38:4" ["PE-38:4", "PE38:4"] null null 0 null
"Phosphatidylethanolamines-38-5" "phosphatidylethanolamine-38:5" ["PE-38:5", "PE38:5"] null null 0 null
"Phosphatidylethanolamines-38-6" "phosphatidylethanolamine-38:6" ["PE-38:6", "PE38:6"] null null 0 null
"Phosphatidylethanolamines-40-2" "phosphatidylethanolamine-40:2" ["PE-40:2", "PE40:2"] null null 0 null
"Phosphatidylethanolamines-40-3" "phosphatidylethanolamine-40:3" ["PE-40:3", "PE40:3"] null null 0 null
"Phosphatidylethanolamines-42-2" "phosphatidylethanolamine-42:2" ["PE-42:2", "PE42:2"] null null 0 null
"Phosphatidylethanolamines-42-3" "phosphatidylethanolamine-42:3" ["PE-42:3", "PE42:3"] null null 0 null
"Phosphatidylethanolamines-42-4" "phosphatidylethanolamine-42:4" ["PE-42:4", "PE42:4"] null null 0 null
"Phosphatidylglycerols-32-0" "phosphatidylglycerol-32:0" ["PG-32:0", "PG32:0"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"Phosphatidylglycerols-32-1" "phosphatidylglycerol-32:1" ["PG-32:1", "PG32:1"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"Phosphatidylglycerols-34-0" "phosphatidylglycerol-34:0" ["PG-34:0", "PG34:0"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"Phosphatidylglycerols-34-1" "phosphatidylglycerol-34:1" ["PG-34:1", "PG34:1"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"Phosphatidylglycerols-34-2" "phosphatidylglycerol-34:2" ["PG-34:2", "PG34:2"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"Phosphatidylglycerols-34-3" "phosphatidylglycerol-34:3" ["PG-34:3", "PG34:3"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"Phosphatidylglycerols-34-4" "phosphatidylglycerol-34:4" ["PG-34:4", "PG34:4"] null null -1 "C(O)[C@@H](COP([O-])(=O)OC[C@H](OC(=O)[R2])COC(=O)[R1])O"
"PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE" "1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" ["1-phosphatidyl-1D-myo-inositol 3,4,5-triphosphate", "phosphatidyl inositol-3,4,5-trisphosphate", "phosphatidylinositol-3,4,5-triphosphate", "PtdIns(3,4,5)P₃"] null null -7 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)1))OC(=O)[R2]"
"Phosphatidylinositol-Mannosides" "a phosphatidylinositol mannoside" [] null null 0 null
"Phosphatidylinositols" "a phosphatidylinositol" ["PI"] null null -1 "C(OC(=O)[R1])[C@H](COP(=O)([O-])O[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1))OC(=O)[R2]"
"Phosphatidylinositols-34-1" "phosphatidylinositol-34:1" ["PI-34:1", "PI34:1"] null null 0 null
"Phosphatidylinositols-34-2" "phosphatidylinositol-34:2" ["PI-34:2", "PI34:2"] null null 0 null
"Phosphatidylinositols-34-3" "phosphatidylinositol-34:3" ["PI-34:3", "PI34:3"] null null 0 null
"Phosphatidylinositols-34-4" "phosphatidylinositol-34:4" ["PI-34:4", "PI34:4"] null null 0 null
"Phosphatidylinositols-36-1" "phosphatidylinositol-36:1" ["PI-36:1", "PI36:1"] null null 0 null
"Phosphatidylinositols-36-2" "phosphatidylinositol-36:2" ["PI-36:2", "PI36:2"] null null 0 null
"Phosphatidylinositols-36-3" "phosphatidylinositol-36:3" ["PI-36:3", "PI36:3"] null null 0 null
"Phosphatidylinositols-36-4" "phosphatidylinositol-36:4" ["PI-36:4", "PI36:4"] null null 0 null
"Phosphatidylinositols-36-5" "phosphatidylinositol-36:5" ["PI-36:5", "PI36:5"] null null 0 null
"Phosphatidylinositols-36-6" "phosphatidylinositol-36:6" ["PI-36:6", "PI36:6"] null null 0 null
"Phosphatidylserines-34-1" "phosphatidylserine-34:1" ["PS-34:1", "PS34:1"] null null 0 null
"Phosphatidylserines-34-2" "phosphatidylserine-34:2" ["PS-34:2", "PS34:2"] null null 0 null
"Phosphatidylserines-34-3" "phosphatidylserine-34:3" ["PS-34:3", "PS34:3"] null null 0 null
"Phosphatidylserines-34-4" "phosphatidylserine-34:4" ["PS-34:4", "PS34:4"] null null 0 null
"Phosphatidylserines-36-1" "phosphatidylserine-36:1" ["PS-36:1", "PS36:1"] null null 0 null
"Phosphatidylserines-36-2" "phosphatidylserine-36:2" ["PS-36:2", "PS36:2"] null null 0 null
"Phosphatidylserines-36-3" "phosphatidylserine-36:3" ["PS-36:3", "PS36:3"] null null 0 null
"Phosphatidylserines-36-4" "phosphatidylserine-36:4" ["PS-36:4", "PS36:4"] null null 0 null
"Phosphatidylserines-36-5" "phosphatidylserine-36:5" ["PS-36:5", "PS36:5"] null null 0 null
"Phosphatidylserines-36-6" "phosphatidylserine-36:6" ["PS-36:6", "PS36:6"] null null 0 null
"Phosphatidylserines-38-1" "phosphatidylserine-38:1" ["PS-38:1", "PS38:1"] null null 0 null
"Phosphatidylserines-38-2" "phosphatidylserine-38:2" ["PS-38:2", "PS38:2"] null null 0 null
"Phosphatidylserines-38-3" "phosphatidylserine-38:3" ["PS-38:3", "PS38:3"] null null 0 null
"Phosphatidylserines-38-4" "phosphatidylserine-38:4" ["PS-38:4", "PS38:4"] null null 0 null
"Phosphatidylserines-38-5" "phosphatidylserine-38:5" ["PS-38:5", "PS38:5"] null null 0 null
"Phosphatidylserines-38-6" "phosphatidylserine-38:6" ["PS-38:6", "PS38:6"] null null 0 null
"Phosphatidylserines-40-1" "phosphatidylserine-40:1" ["PS-40:1", "PS40:1"] null null 0 null
"Phosphatidylserines-40-2" "phosphatidylserine-40:2" ["PS-40:2", "PS40:2"] null null 0 null
"Phosphatidylserines-40-3" "phosphatidylserine-40:3" ["PS-40:3", "PS40:3"] null null 0 null
"Phosphatidylserines-40-4" "phosphatidylserine-40:4" ["PS-40:4", "PS40:4"] null null 0 null
"Phosphatidylserines-42-1" "phosphatidylserine-42:1" ["PS-42:1", "PS42:1"] null null 0 null
"Phosphatidylserines-42-2" "phosphatidylserine-42:2" ["PS-42:2", "PS42:2"] null null 0 null
"Phosphatidylserines-42-3" "phosphatidylserine-42:3" ["PS-42:3", "PS42:3"] null null 0 null
"Phosphatidylserines-42-4" "phosphatidylserine-42:4" ["PS-42:4", "PS42:4"] null null 0 null
"Phosphatidylserines-44-2" "phosphatidylserine-44:2" ["PS-44:2", "PS44:2"] null null 0 null
"Phosphatidylserines-44-3" "phosphatidylserine-44:3" ["PS-44:3", "PS44:3"] null null 0 null
"Phosphinates" "a phosphinate" [] null null -1 "O=P([O-])[R]"
"Phospho-alpha-glucans" "[6-O-phospho-α-glucan]" [] null null -2 "C(O)[C@@H]4([C@@H](O[R1])[C@H](O)[C@@H](O)[C@@H](O[C@H]3([C@H](O)[C@@H](O)[C@@H](O[C@H]2([C@H](O)[C@@H](O)[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@@H](O[R2])O[C@H](CO)1))O[C@H](COP([O-])(=O)[O-])2))O[C@H](CO)3))O4)"
"PHOSPHO-ENOL-PYRUVATE" "phosphoenolpyruvate" ["PEP", "2-(phosphooxy)- 2-propenoate"] "C3H2O6P" 165.019 -3 "C=C(OP(=O)([O-])[O-])C([O-])=O"
"Phosphocholine-Glycoconjugates" "a phosphorylcholine-glycoconjugate" [] null null 0 "C[N+](CCOP(O[R])([O-])=O)(C)C"
"phosphoethanolamine-cellulose" "phosphoethanolamine cellulose" ["pEtN cellulose"] null null 0 "C([NH3+])COP([O-])(=O)OC[C@H]4(O[C@@H]([R2])[C@H](O)[C@@H](O)[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](COP([O-])(OCC[NH3+])=O)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H]([R1])[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](O)2))[C@H](O)[C@@H](O)3))4)"
"Phosphoglycerides" "a phosphoglyceride" ["a glycerophospholipid"] null null -1 "C(OC([R1])=O)[C@@H](OC(=O)[R2])COP([O-])(=O)O[R3]"
"Phosphoinositides" "a phosphoinositide" [] null null 0 null
"Phospholipid-Cis-Cyclopropane-Fatty-Acids" "a [phospholipid] fatty acid containing cis cyclopropane" [] null null 0 "CC[C@H]1(C[C@H]1CCCCCCCC(=O)[a phospholipid])"
"Phospholipid-Cis-Olefinic-Fatty-Acids" "a [phospholipid] cis-olefinic fatty acid" ["a [phospholipid] (Z)-olefinic fatty acid"] null null 0 "CC\C=C/CCCCCCCC(=O)[a phospholipid]"
"Phospholipid-cis-vaccenate" "a [phospholipid]-cis-vaccenate" [] null null 0 "CCCCCC\C=C/CCCCCCCCCC(=O)[a phospholipid]"
"Phospholipid-Cyclopropane-Fatty-Acids" "a [phospholipid] fatty acid containing cyclopropane" [] null null 0 "CCC1(CC1CCCCCCCC(=O)[a phospholipid])"
"Phospholipid-Oleate" "a [phospholipid]-oleate" ["an oleoyl-[phospholipid]"] null null 0 "CCCCCCCC\C=C/CCCCCCCC(=O)[a phospholipid]"
"Phospholipid-Olefinic-Fatty-Acids" "a [phospholipid] olefinic fatty acid" [] null null 0 "CC/C=C/CCCCCCCC(=O)[a phospholipid]"
"Phospholipids" "a phospholipid" [] null null 0 null
"Phosphomannans" "a phosphomannan" ["phosphomannan backbone"] null null 0 "C([C@@H]1([C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2([C@@H]([C@@H](CO)O[C@@H]([C@H]2O)O[C@H]3([C@H]([C@@H]([C@@H](CO)O[C@@H]3O[C@@H]6([C@@H](OC[C@@H]4([C@H]([C@@H]([C@@H]([C@@H](OP(=O)(O)O[R])O4)O[C@@H]5([C@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O))O)O))O[C@H](CO)[C@H]([C@@H]6O)O))O)O))O))O)O)O))O"
"PHOSPHONATE" "phosphonate" ["hydrogenphosphite"] "HO3P" 79.98 -2 "O=P([O-])[O-]"
"PHOSPHOPANTOTHEINE-GROUP" "4'-phosphopantetheine group" ["phosphopantotheine", "pantetheine 4'-phosphate"] "C11H21N2O7PS" 356.33 -2 "CC([C@@H](O)C(=O)NCCC(NCCS)=O)(C)COP([O-])(=O)[O-]"
"Phosphopantotheine-Proteins-Group" "a phosphopantotheine-containing protein group" [] null null 0 null
"PHOSPHORIBOSYL-AMP" "1-(5-phospho-β-D-ribosyl)-AMP" ["1-(5-phosphoribosyl)-AMP", "phosphoribosyl-AMP", "5-phosphoribosyl-AMP", "N-(5-phospho-D-ribosyl)-AMP", "N-(5'-phospho-D-ribosyl)-AMP", "N1-(5-phospho-D-ribosyl)-AMP"] "C15H19N5O14P2" 555.288 -4 "C(OP([O-])(=O)[O-])[C@H]4(O[C@@H](N2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)3)))=N))[C@H](O)[C@@H]4O)"
"PHOSPHORIBOSYL-ATP" "1-(5-phospho-β-D-ribosyl)-ATP" ["1-(5-phosphoribosyl)-ATP", "N1-(5-phospho-D-ribosyl)-ATP", "5-phosphoribosyl-ATP", "1-(5-phospho-D-ribosyl)-ATP", "phosphoribosyl-ATP"] "C15H19N5O20P4" 713.232 -6 "C(OP([O-])(=O)[O-])[C@H]4(O[C@@H](N2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)3)))=N))[C@H](O)[C@@H]4O)"
"PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE" "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" ["1-(5-phosphoribosyl)-4-carboxy-5-aminoimidazole", "5'-P-ribosyl-4-carboxy-5-aminoimidazole", "5'-phosphoribosyl-4-carboxy-5-aminoimidazole", "5-phosphoribosyl-4-carboxy-5-aminoimidazole", "1-(5'-phosphoribosyl)-5-amino-4-imidazole carboxylate", "1-(5'-phosphoribosyl)-4-carboxy-5-aminoimidazole", "4-carboxyaminoimidazole ribonucleotide", "phosphoribosyl-carboxy-aminoimidazole"] "C9H11N3O9P" 336.174 -3 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(c(c(nc1)C(=O)[O-])N))[C@H](O)[C@H](O)2)"
"PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE" "5-formamido-1-(5-phospho-D-ribosyl)-imidazole-4-carboxamide" ["5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide", "5'-p-ribosyl-5-formamido-4-imidazolecarboxamide", "5'-phosphoribosyl-5-formamido-4-imidazole carboxamide", "5'-p-ribosyl-5-formamido-4-imidazole carboxamide", "5-phosphoribosyl-5-formamido-4-imid-carboxamide", "5'-phosphoribosyl-formamido-carboxamide", "5-formylamidoimidazole-4-carboxamide ribonucleotide"] "C10H13N4O9P" 364.208 -2 "C(OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(c(c(nc1)C(=O)N)NC=O))[C@H](O)[C@H](O)2)"
"PHOSPHORIBOSYL-FORMIMINO-AICAR-P" "1-(5-phospho-β-D-ribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" ["phosphoribosylformiminoAICAR-phosphate", "phosphoribosyl-formimino-aicar-P", "phosphoribosylformiminoAICAR-P", "5-(5-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole4-carboxamide", "5-(5'-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide", "N-5-phosphoribosyl-formimino-5-amino-imidazole-4-carboxamide ribonucleotide", "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide"] "C15H21N5O15P2" 573.303 -4 "C(OP([O-])(=O)[O-])[C@H]3(O[C@@H](/N=C/Nc1(n(cnc(C(=O)N)1)[C@@H]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)2)))[C@H](O)[C@@H]3O)"
"PHOSPHORIBULOSYL-FORMIMINO-AICAR-P" "phosphoribulosylformimino-AICAR-phosphate" ["5-[(5-phospho-1-deoxy-β-D-ribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide", "N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide", "phosphoribulosylformiminoAICAR-phosphate", "phosphoribulosyl-formimino-5-aminoimidazole-4-carboxamide ribotide phosphate", "phosphoribulosyl-formimino-5-aminoimidazole-4-carboxamide ribonucleotide phosphate", "PRFAR", "N-(5'phospho-D-1'-ribulosylformimino)-5-amino-1-(5-phosphoribosyl)-4-imidazolecarboxamide", "phosphoribulosylformimino-AICAR-P"] "C15H21N5O15P2" 573.303 -4 "C(OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)C(=O)C/N=C/Nc1(c(ncn1[C@@H]2(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)2))C(=O)N)"
"Phosphoric-Acid-Derivatives" "a phosphoric acid derivative" [] null null 0 null
"Phosphoric-Esters" "a phosphoric ester" [] null null 0 null
"Phosphorus-Molecular-Entities" "a phosphorus molecular entity" [] null null 0 null
"Phosphorus-Oxoacid-Derivatives" "a phosphorus oxoacid derivative" [] null null 0 null
"Phosphorus-oxoacids-And-Derivatives" "a phosphorus oxoacid and derivatives" [] null null 0 null
"PHOSPHORYL-CHOLINE" "phosphocholine" ["choline-phosphate", "phosphoryl-choline", "O-phosphocholine"] "C5H13NO4P" 182.136 -1 "C[N+](CCOP([O-])([O-])=O)(C)C"
"PHOSPHORYL-ETHANOLAMINE" "O-phosphoethanolamine" ["phosphoryl-ethanolamine", "O-phosphorylethanolamine", "phosphoethanolamine", "ethanolamine phosphate", "2-aminoethyl phosphate", "pEtN"] "C2H7NO4P" 140.055 -1 "C(C[NH3+])OP([O-])([O-])=O"
"Phosphorylated-Amino-Acids" "a phosphorylated amino acid" [] null null 0 null
"Phosphoserines" "L(or D)-O-phosphoserine" ["a phosphoserine"] "C3H5NO6P" 182.049 -3 "C(OP(=O)([O-])[O-])C(N)C([O-])=O"
"Phosphosphingolipids" "a phosphosphingolipid" [] null null 0 null
"PHTHALATE" "phthalate" ["phthalic acid", "1,2-benzenedicarboxylic acid", "o-benzenedicarboxylic acid", "benzene-1,2-dicarboxylic acid", "o-phthalic acid", "o-dicarboxybenzene"] "C8H4O4" 164.117 -2 "C(c1(ccccc(C([O-])=O)1))([O-])=O"
"Phthioceranic-Acids" "a phthioceranate" ["a phthioceranic acid"] null null -1 "C(CC[C@H]([R1])C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O)[R2]"
"Phthioceranyl-CoA" "a phthioceranoyl-CoA" [] null null -4 "C(CC[C@H]([R1])C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R2]"
"Phthiocerol-A" "a phthiocerol A" [] null null 0 "C([R])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](OC)CC"
"Phthiocerol-B" "a phthiocerol B" [] null null 0 "C([R])CCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(OC)C"
"Phthiocerols" "a phthiocerol" [] null null 0 "C([R2])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](OC)C[R1]"
"Phthiodiolenone-A" "a phthiodiolenone A" [] null null 0 "C([R])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(C)/C(=O)CC"
"Phthiodiolenone-B" "a phthiodiolenone B" [] null null 0 "C([R])CCCCCCCCCCCCCCC(O)CC(O)CCC/C=C(C)/C(=O)C"
"Phthiodiolenones" "a phthiodiolenone" [] null null 0 "C([R2])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC/C=C(C)/C(=O)C[R1]"
"Phthiodiolone-A" "a phthiodiolone A" [] null null 0 "C([R])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)CC"
"Phthiodiolone-B" "a phthiodiolone B" [] null null 0 "C([R])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)C"
"Phthiodiolones" "a phthiodiolone" [] null null 0 "C([R2])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)C(=O)C[R1]"
"Phthiotriols" "a phthiotriol" [] null null 0 "C([R2])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)C[R1]"
"Phthiotriols-A" "a phthiotriol A" [] null null 0 "C([R])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)CC"
"Phthiotriols-B" "a phthiotriol B" [] null null 0 "C([R])CCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)C"
"Phytoalexins" "a phytoalexin" [] null null 0 null
"Phytocassanes" "a phytocassane" [] null null 0 null
"Phytoceramides" "a phytoceramide" ["a plant ceramide (III)", "an N-acyl-phytosphinganine", "an N-acyl-4-hydroxysphinganine", "a (4R)-4-hydroxysphinganine ceramide"] null null 0 "C([R2])CCCCCCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)[R1])O"
"Phytoestrogens" "a phytoestrogen" ["dietary estrogen"] null null 0 null
"Phytosiderophores" "a phytosiderophore" ["mugineic acid"] null null 0 null
"Pi" "phosphate" ["inorganic phosphate", "phosphate-inorganic", "Pi", "orthophosphate", "PO₄^3-", "HPO₄^2-", "HPO₄^-2", "hydrogenphosphate"] "HO4P" 95.979 -2 "[O-]P(=O)(O)[O-]"
"PICOLINATE" "picolinate" ["2-pyridinecarboxylate", "picolinic acid", "2-pyridine carboxylic acid", "2-picolinate", "2-picolinic acid"] "C6H4NO2" 122.103 -1 "c1(cccc(n1)C([O-])=O)"
"PigJ-pyrrole-2-carboxylate" "a 1H-pyrrole-2-carbonyl-[PigJ acyl-carrier protein]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a soluble apo-[acyl-carrier protein]])C(=O)[a soluble apo-[acyl-carrier protein]])[C@@H](O)C(=O)NCCC(=O)NCCSC(c1(ccc[nH]1))=O"
"PINENE" "pinene" ["α-pinene"] "C10H16" 136.236 0 "CC1(\C2(C[C@@H](C\C=1)C(C)(C)2))"
"pinolenoyl-lipid" "a [glycerolipid]-pinolenate" ["a [glycerolipid]-(5Z,9Z,12Z)-octadecatri-5,9,12-enoate", "a [glycerolipid]-pinolenoic acid"] null null 0 "CCCCC\C=C/C\C=C/CC\C=C/CCCC(=O)[a glycerolipid]"
"Piperdines" "a piperidine" [] null null 0 null
"piperidine-3-carboxylate" "nipecotate" ["nipecotic acid", "piperidine-3-carboxylate"] "C6H11NO2" 129.158 0 "C1(CCC(C(=O)[O-])C[NH2+]1)"
"PKS-ACP-GROUP" "[polyketide synthase acyl-carrier protein]-group" ["[polyketide synthase] group", "[pks-acp]-group"] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a holo acp domain within a [polyketide synthase]])C(=O)[a holo acp domain within a [polyketide synthase]])[C@@H](O)C(=O)NCCC(=O)NCCS"
"Plant-Arabinogalactans" "a plant arabinogalactan" [] null null 0 null
"Plant-Arabinogalactans-I" "a type I plant arabinogalactan" ["type I AG", "type I arabinogalactan", "AGI"] null null 0 "C(O)[C@@H]7(O[C@@H](OC[C@@H]6(O[C@@H](OC[C@@H]1(O[C@H]([C@H](O)[C@@H](O)1)O[C@@H]5([C@@H](O)[C@H](O[C@@H]2([C@H](O)[C@@H](O)[C@H](O[R1])O[C@H](CO)2))O[C@H](CO)[C@H](O[C@@H]4(O[C@H](CO)[C@H](O[C@@H]3(O[C@H](CO)[C@H](O[R2])[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](O)4))5)))[C@H](O)[C@@H](O)6))[C@H](O)[C@@H](O)7)"
"Plant-Arabinogalactans-II" "a type II plant arabinogalactan" ["type II AG", "arabino-3,6-galactan", "type II arabinogalactan", "AGII"] null null 0 "C(O)[C@H]9([C@H](O)[C@@H](O)[C@H](OC[C@H]8([C@H](O)[C@@H](O)[C@H](OC[C@H]7([C@H](O)[C@@H](O)[C@H](OC[C@H]6([C@H](O)[C@@H](O)[C@H](OC[C@@H]5([C@H](O)[C@H](O[R1])[C@@H](O)[C@H](O[C@@H]4([C@@H](O)[C@H](O[C@@H]3([C@@H](O)[C@H](O[C@@H]1([C@@H](O)[C@H](O[R2])O[C@H](CO)[C@H](O)1))O[C@H](CO[C@@H]2(O[C@@H](CO)[C@H](O)[C@@H](O)2))[C@H](O)3))O[C@H](CO)[C@H](O)4))O5))O6))O7))O8))O9)"
"Plant-Ceramide-Phosphate" "a dihydroceramide 1-phosphate" ["a plant ceramide 1-phosphate"] null null -2 "CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)[O-])NC(=O)[R])O"
"Plant-Ceramides-IV" "a (4R)-4-hydroxysphing-8-enine ceramide" ["a plant ceramide (IV)"] null null 0 "CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)[R])CO"
"Plant-Hormones" "a plant hormone" [] null null 0 null
"Plasmalogens" "a plasmalogen" ["a 2-acyl-1-alkenyl-sn-glycero-3-phospholipid"] null null -1 "C(\[R1])=C\OC[C@H](COP(O[R3])(=O)[O-])OC(=O)[R2]"
"Plasmanyl-Phospholipids" "a plasmanyl phospholipid" [] null null -1 "C(OC[R1])[C@@H](OC(=O)[R2])COP(=O)([O-])O[R3]"
"Plasmanylcholine" "a plasmanylcholine" ["a 1-radyl-2-acyl-sn-glycero-3-phosphocholine", "a 1-organyl-2-acyl-sn-glycero-3-phosphocholine", "an O-1-alkyl-2-acyl-sn-glycero-3-phosphocholine", "a 1-alkyl-2-acylglycerophosphocholine", "a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine"] null null 0 "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[R1])OC([R2])=O"
"PLASMENYLCHOLINE" "a plasmenylcholine" ["an O-1-Z-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine", "a choline plasmalogen", "a 1-Z-alkenyl-2-acylglycerophosphocholine", "a 1-Z-alkenyl-2-acyl-sn-glycero-3-phosphocholine", "alkenylphosphatidylcholine (incorrect)"] null null 0 "C(\[R1])=C\OC[C@@H](OC([R2])=O)COP([O-])(=O)OCC[N+](C)(C)C"
"Plastoquinols" "a plastoquinol" ["PQ"] "C53H82O2" 751.23 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(cc(c(c(c1O)C)C)O)"
"PLASTOQUINONE" "a plastoquinone" [] "C53H80O2" 749.214 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(cc(c(c(c1=O)C)C)=O)"
"PltL-Cl-pyrrole-2-carboxylate" "a 5-chloro-1H-pyrrole-2-carbonyl-[PltL prolyl-carrier protein]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(c1(ccc(Cl)[nH]1))=O"
"PltL-Pre-Pyoluteorin" "a 7-(4,5-dichloro-1H-pyrrol-2-yl)-3-hydroxy-5,7-dioxoheptanoyl-[PltL prolyl-carrier protein]" [] null null -1 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(=O)CC(c1(cc(Cl)c(Cl)[nH]1))=O"
"PNP-Modified-Glycosides" "a p-nitrophenyl-modified glycoside" ["a 4-nitrophenyl-modified glycoside"] null null 0 "c1([a glycoside])(ccc(cc1)[N+](=O)[O-])"
"PNP-PROPIONATE" "4-nitrophenyl propanoate" ["pNP-propionate", "p-nitrophenyl propionate"] "C9H9NO4" 195.174 0 "CCC(=O)Oc1(ccc([N+]([O-])=O)cc1)"
"Polar-amino-acids" "a polar amino acid" [] null null 0 null
"Poly-3-hydroxyoctanoate" "poly-3-hydroxyoctanoate" [] null null -1 "C([O-])(=O)C[C@@H](CCCCC)OC(=O)C[C@@H](CCCCC)OC(=O)C[C@H](O[R])CCCCC"
"Poly-6-Phosphogluco-Maltodextrins" "a poly-6-phosphogluco-maltodextrin" [] null null -4 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O[R])O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3([C@H](OC([C@@H]([C@H]3O)O)O)COP(=O)([O-])[O-]))COP(=O)([O-])[O-])))O"
"Poly-ADP-Riboses" "a poly(ADP-D-ribose)" [] null null -6 "C(OP(=O)([O-])OP(OC[C@@H]1([C@@H](O)[C@@H](O)[C@@H](O1)O[C@@H]9([C@H](O)[C@@H](COP(=O)([O-])OP(OC[C@@H]2([C@@H](O)[C@@H](O)[C@@H](O2)O[C@@H]6([C@H](O)[C@@H](COP(=O)([O-])OP(OC[C@@H]3([C@@H](O)[C@@H](O)[C@@H](O3)O[R1]))(=O)[O-])O[C@@H](n4(c5(c(nc4)c(N)ncn5)))6)))(=O)[O-])O[C@@H](n7(c8(c(nc7)c(N)ncn8)))9)))(=O)[O-])[C@H]%12(O[C@@H](n%10(c%11(c(nc%10)c(N)ncn%11)))[C@H](O[R2])[C@H](O)%12)"
"Poly-beta-D-Mannuronate" "mannuronan" ["poly(β-D-mannuronate)"] null null -5 "C(=O)([O-])[C@@H]1([C@@H](O[R1])[C@H](O)[C@H](O)[C@@H](O1)O[C@H]5([C@H](O)[C@H](O)[C@H](O[C@H]2([C@H](O)[C@H](O)[C@@H](O[C@H](C(=O)[O-])2)O[C@@H]4([C@@H](C([O-])=O)O[C@@H](O[C@H]3([C@H](O)[C@H](O)[C@@H](O[C@H](C(=O)[O-])3)O[R2]))[C@@H](O)[C@@H](O)4)))O[C@H](C([O-])=O)5))"
"POLY-CIS-POLYPRENYL-DIPHOSPHATE" "a poly-cis-polyprenyldiphosphate" ["a poly-cis-polyprenyl diphosphate_(n)"] null null -3 "CC(\C[R])=C\CCC(/C)=C/COP(OP([O-])([O-])=O)([O-])=O"
"Poly-D-galactosamine" "a poly-D-galactosamine" [] null null 0 null
"Poly-Gamma-Glutamylcysteine-Glycines" "a phytochelatin" ["a poly-[γ-glutamylcysteine]-glycine"] null null -3 "C(S)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H](N[R])C([O-])=O)C([O-])=O"
"POLY-GLUCOSYLATED-GLYCOGENINS" "a glucosylated glycogenin" ["(1,4-α-D-glucosyl)_(n) glycogenin", "(1,4-α-D-glucosyl)_(n+1) glycogenin", "(1,4-α-D-glucosyl)_(n-1) glycogenin"] null null 0 "C(O)[C@H]3(O[C@H](O[C@H]2([C@H](O)[C@@H](O)[C@@H](Oc1(ccc(cc1)C[C@@H](C([a [glycogenin]])=O)N[a [glycogenin]]))O[C@H](CO)2))[C@H](O)[C@@H](O)[C@H](O[R])3)"
"Poly-Hydroxybutyrate" "poly-[(R)-3-hydroxybutanoate]" ["a poly-β-hydroxybutanoate", "PHB", "polyhydroxybutyrate", "2-methyl-3-ketobutyrate", "poly-hydroxybutyrate", "poly-3-hydroxybutyrate", "a poly-β-hydroxybutyrate"] null null -1 "C[C@@H](O[R])CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O"
"POLY-OH-DEC-N" "a poly[(R)-3-hydroxydecanoate]" ["polyhydroxydecanoate"] null null -1 "C([O-])(=O)C[C@@H](CCCCCCC)OC(=O)C[C@@H](CCCCCCC)OC(=O)C[C@H](O[R])CCCCCCC"
"Polyamines" "a polyamine" [] null null 0 null
"Polycations" "a polycation" [] null null 0 null
"Polycyclic-Compounds" "a polycyclic compound" [] null null 0 null
"Polyhydroxyalkanoates" "a poly[(R)-3-hydroxyalkanoate]" ["a polyhydroxyalkanoate", "PHA", "a polyhydroxyalkanoic acid"] null null -1 "[C@@H](O[R2])([R1])CC(=O)O[C@H]([R1])CC(=O)O[C@H]([R1])CC([O-])=O"
"Polyisoprenoids" "an isoprenoid" [] null null 0 null
"Polyisoprenyl-Diphosphates" "a polyisoprenyl diphosphate" [] null null -3 "CC(/C[R])=C\COP(OP(=O)([O-])[O-])([O-])=O"
"Polyisoprenyl-Monophosphates" "a polyprenol phosphate" ["an isoprenoid monophosphate", "a polyprenyl phosphate", "a polyisoprenyl phosphate", "a polyisoprenyl monophosphate"] null null -2 "CC(/C[R])=C\COP(=O)([O-])[O-]"
"POLYKETIDE" "a polyketide" [] null null 0 null
"Polymannuronates" "a polymannuronate" [] null null -4 "C([O-])(=O)[C@H]4(O[C@@H](O[C@H]3([C@H](O)[C@H](O)[C@H](O[C@H]2([C@H](O)[C@H](O)[C@H](O[C@H]1([C@H](O)[C@H](O)[C@H](O[R2])O[C@H](C([O-])=O)1))O[C@H](C([O-])=O)2))O[C@H](C([O-])=O)3))[C@@H](O)[C@@H](O)[C@H](O[R1])4)"
"Polymer-Segment-Enzyme-Substrates" "a polymer segment enzyme substrate" [] null null 0 null
"Polymeric-Compounds" "a polymeric compound" [] null null 0 null
"Polymyxins" "a polymyxin" [] null null 0 null
"Polynucleotide-Enzyme-Substrates" "Polynucleotides Enzyme Substrates" [] null null 0 null
"Polynucleotide-Holder" "a generic polynucleotide substrate" [] null null 0 null
"Polyols" "a polyol" [] null null 0 null
"Polyphenols" "a polyphenol" [] null null 0 null
"Polyphosphates" "a polyphosphate" ["linear polyphosphates"] null null -4 "[O-]P([R])(=O)OP(OP(=O)([O-])[O-])(=O)[O-]"
"Polyprenol-Groups" "a polyprenol group" [] null null 0 null
"Polyprenols" "a polyprenol" [] null null 0 null
"Polyprenyl-Mannosyl-Phosphates" "a polyprenol monophospho-β-D-mannose" ["a polyprenyl β-D-mannosyl phosphate"] null null -1 "C([R])C(\C)=C/COP(=O)([O-])O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)1)"
"POLYPRENYLPHOSPHATE-GLUCOSE" "β-D-glucosyl polyprenyl phosphate" [] null null -1 "CC(/C[R])=C\COP(=O)([O-])O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1)"
"Polypyrroles" "a polypyrrole" [] null null 0 null
"Polysaccharide-Derivatives" "a polysaccharide derivative" [] null null 0 null
"Polysaccharides" "a polysaccharide" [] null null 0 "[a polysaccharide]"
"Polysaccharides-mannuronate-residues" "polysaccharides containing β-D-mannuronate residues" [] null null 0 "C(O)(=O)[C@H]1(OC(O[R])[C@@H](O)[C@@H](O)[C@@H](O)1)"
"Polysaccharides-with-L-guluronates" "polysaccharides containing a terminal α-L-guluronate group" [] null null -1 "C([O-])(=O)[C@H]1([C@@H](O)[C@H](O)[C@H](O)C(O[R])O1)"
"polysialic-acid" "a polysialic acid" [] null null -4 "CC(=O)N[C@@H]4([C@@H](O)C[C@](O[R2])(C(=O)[O-])O[C@@H]([C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O[C@@]1(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O[R1])CO)O1)(C(=O)[O-]))CO)O2)(C(=O)[O-]))O3)(C(=O)[O-]))4)"
"Polysulfides" "a polysulfide" [] null null 0 null
"Polyunsaturated-fatty-acids" "a polyunsaturated fatty acid" ["PUFA"] null null -1 "C(=O)([R])[O-]"
"POLYVINYL-ALCOHOL" "polyvinyl alcohol_(n)" ["hydroxyethylene", "ethenol", "alcotex 17F-H", "PVA"] null null 0 "C([R2])C(O)CC(O)C[R1]"
"PORPHOBILINOGEN" "porphobilinogen" [] "C10H13N2O4" 225.224 -1 "C(c1(c(c(c[nH]1)CCC(=O)[O-])CC(=O)[O-]))[NH3+]"
"Porphyran-With-Anhydrogalactose-Residues" "a methylated agarose" ["a porphyran with 3,6-anhydrogalactose residue"] null null 0 "COC[C@@H]1([C@H](O)[C@H](O[R1])[C@@H](O)[C@@H](O1)O[C@@H]2([C@H]3(CO[C@@H]2([C@H](O)[C@@H](O3)O[C@H]4([C@@H](O)[C@@H](CO)O[C@H]([C@H](O)4)O[C@@H]6([C@H]5(CO[C@@H]([C@H](O)[C@@H](O5)O[R2])6)))))))"
"Porphyrans" "a porphyran" [] null null -1 "COC[C@@H]1([C@H](O)[C@H](O[R1])[C@@H](O)[C@@H](O1)O[C@@H]2([C@@H](O[C@H]([C@@H](O)[C@@H]2O)O[C@H]3([C@@H](O)[C@@H](CO)O[C@H]([C@H](O)3)O[C@@H]5([C@@H]4(CO[C@H]([C@H](O)[C@@H](O4)O[R2])5))))COS([O-])(=O)=O))"
"PORPHYRIN-RING" "porphyrin-ring" [] "C20H12N4" 308.342 0 "C1(\C2(\C=C5(\C=C/C(\C=C4(\C=C/C(\C=C3(\C=C/C(\C=C(\C=1)/N=2)=N3))=N4))=N5)))"
"Porphyrins" "a porphyrin" [] "C20H14N4" 310.357 0 "c3(c4(\C=C5(\C=C/C(\C=c1(ccc(\[nH]1)=C\C2(\C=C/C(/N=2)=C/c(c3)[nH]4)))=N5)))"
"Positively-charged-polar-amino-acids" "a positively-charged polar amino acid" [] null null 0 null
"Post-Transition-Metal-Cations" "a post transition metal cation" [] null null 0 null
"PPI" "diphosphate" ["PPi", "PP", "pyrophosphate"] "HO7P2" 174.951 -3 "O=P(O)(OP([O-])([O-])=O)[O-]"
"PQQ" "pyrroloquinoline quinone" ["coenzyme PQQ", "4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid", "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione", "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone", "4,5-dioxo-3α,4,5,6,7,8,9,9β-octahydro-1H pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate", "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate", "PQQ", "methoxatin", "2,7,9-tricarboxy-1H-pyrrolo[2,3-f]quinoline-4,5-dione"] "C14H3N2O8" 327.186 -3 "C([O-])(=O)c2(cc(nc3(c(=O)c(=O)c1(cc(C(=O)[O-])[nH]c1c23)))C([O-])=O)"
"Precorrins" "a precorrin" [] null null 0 null
"PRECURSOR-Z" "cyclic pyranopterin phosphate" ["precursor Z", "cPMP", "precursor-Z", "8-amino-2,12,12-trihydroxy-4a,5a,6,9,11,11a,12,12a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide", "8-amino-2,12,12-trihydroxy-4,4a,5a,6,9,10,11,11a,12,12a-decahydro-[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine 2-oxide", "cyclic pyranopterin monophosphate"] "C10H11N5O7P" 344.2 -1 "C1(OP([O-])(=O)OC2(C1O[C@@H]3([C@H](C(=O)2)Nc4(c(N3)nc(N)[nH]c(=O)4))))"
"PRENAL" "3-methylbut-2-enal" ["3-methyl-2-butenal", "3,3-dimethyl-acrylaldehyde", "prenal", "3-methylcrotonaldehyde"] "C5H8O" 84.118 0 "CC(C)=CC=O"
"PRENOL" "prenol" ["isopentenol", "3-methyl-2-buten-1-ol"] "C5H10O" 86.133 0 "CC(C)=CCO"
"Prenols" "a prenol" ["an isoprenoid alcohol"] null null 0 null
"Prenylated-Glycans" "a prenylated saccharide" ["a prenylated glycan"] null null 0 null
"PRENYLCHALCONES" "a prenylchalcone" ["a prenylflavonoid", "a prenylated chalcone"] null null 0 null
"PRENYLFLAVANONES" "a prenylflavanone" ["a prenylated flavanone", "a prenylflavonoid"] null null 0 null
"PREPHENATE" "prephenate" [] "C10H8O6" 224.17 -2 "C(=O)([O-])C(=O)C[C@]1(C(=O)[O-])(\C=C/[C@@H](O)\C=C/1)"
"Primary-Alcohols" "a primary alcohol" ["1-Alcohol"] null null 0 "C(O)[R]"
"Primary-Aliphatic-Amides" "a primary aliphatic amide" [] null null 0 "C(=O)([R])N"
"Primary-Alkyl-Sulfate-Esters" "a primary alkyl sulfate ester" [] null null -1 "C([R])OS(=O)(=O)[O-]"
"Primary-Amides" "a primary amide" [] null null 0 "C(=O)([R])N"
"Primary-Amines" "a primary amine" [] null null 0 "C([R])N"
"Primary-Amino-Compounds" "a primary amino compound" [] null null 0 null
"PRO" "L-proline" ["2-pyrrolidinecarboxylic acid", "P", "proline", "prol", "L-pro"] "C5H9NO2" 115.132 0 "C1([NH2+][C@H](C(=O)[O-])CC1)"
"Pro-tRNA-2-O-MeCytidine4" "a 2'-O-methylcytidine⁴ in tRNA^Pro" [] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a tRNA^Pro])[O-])[C@@H](COP(=O)([O-])O[a tRNA^Pro])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"Pro-tRNA-2-O-MeCytidines" "a 2'-O-methylcytidine in tRNA^Pro" ["tRNA^Pro containing 2'-O-methylcytidine"] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a tRNA^Pro])[O-])[C@@H](COP(=O)([O-])O[a tRNA^Pro])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"Pro-tRNA-Cytidine4" "a cytidine⁴ in tRNA^Pro" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Pro])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a tRNA^Pro])[O-])2)"
"Pro-tRNA-Cytidines" "a cytidine in tRNA^Pro" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Pro])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a tRNA^Pro])[O-])2)"
"PROCOLLAGEN-3-HYDROXY-L-PROLINE" "a [procollagen]-trans-3-hydroxy-L-proline" ["a [procollagen]-3-hydroxy-L-proline"] null null 0 "C1(N([a procollagen])[C@H](C([a procollagen])=O)C(O)C1)"
"PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE" "a [procollagen]-(5R)-5-O-(β-D-galactosyloxy)-L-lysine" ["O-D-glucosyl-5-hydroxyl-L-lysine-procollagen"] null null 1 "C(O)[C@H]1(O[C@@H](O[C@@H](C[NH3+])CC[C@H](N[a procollagen])C([a procollagen])=O)[C@H](O)[C@@H](O)[C@@H](O)1)"
"PROCOLLAGEN-5-HYDROXY-L-LYSINE" "a [procollagen]-(5R)-5-hydroxy-L-lysine" ["a [procollagen] L-erythro-5-hydroxy-L-lysine", "a [procollagen]-5-hydroxy-L-lysine", "a (2S,5R)- 5-hydroxy-L-lysine-[procollagen]"] null null 1 "C([NH3+])[C@H](O)CC[C@@H](C(=O)[a procollagen])N[a procollagen]"
"PROCOLLAGEN-L-LYSINE" "a [procollagen]-L-lysine" ["an L-lysine-[procollagen]"] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a procollagen])N[a procollagen]"
"PROCOLLAGEN-L-PROLINE" "a [procollagen]-L-proline" [] null null 0 "C1(N([a procollagen])[C@H](C([a procollagen])=O)CC1)"
"PROGESTERONE" "progesterone" ["pregn-4-ene-3,20-dione"] "C21H30O2" 314.467 0 "CC(=O)[C@H]3(CC[C@H]4([C@@H]2(CCC1(\[C@@](CCC(=O)\C=1)(C)[C@H]2CC[C@](C)34))))"
"Progestogens" "a progestogen" [] null null 0 null
"Prolipoprotein-Cysteines" "a [prolipoprotein]-L-cysteine" [] null null 0 "C(=O)([a prolipoprotein])[C@@H](N[a lipoprotein signal peptide])CS"
"Prolyltripeptides" "a tripeptide with C-terminal L-proline" ["Xaa-Xaa-Pro", "a tripeptide with proline at the third position"] null null 0 "[C@H](NC(=O)[C@H]([R1])[NH3+])([R2])C(N1([C@@H](CCC1)C(=O)[O-]))=O"
"PROPANE-1-2-DIOL" "(S)-propane-1,2-diol" ["(S)-1,2-propane-diol", "(S)-1,2-propanediol", "(S)-1,2-dihydroxypropane", "L-1,2-propanediol"] "C3H8O2" 76.095 0 "C[C@@H](CO)O"
"PROPANOL" "propan-1-ol" ["osmosol extra", "optal", "1-hydroxypropane", "ethylcarbinol", "1-propanol", "n-propanol", "propanol", "propylalcohol"] "C3H8O" 60.096 0 "CCCO"
"PROPIONATE" "propanoate" ["propionic acid", "ethylformic acid", "methylacetic acid", "propionate"] "C3H5O2" 73.071 -1 "CCC(=O)[O-]"
"PROPIONYL-COA" "propanoyl-CoA" ["n-propionyl-CoA", "propionyl-CoA", "propionyl-coenzyme A"] "C24H36N7O17P3S" 819.566 -4 "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"PROPIONYL-P" "propanoyl phosphate" ["propionyl-phosphate", "propanoyl-P", "propionyl-P"] "C3H5O5P" 152.043 -2 "CCC(OP([O-])([O-])=O)=O"
"Prostaglandins" "a prostaglandin" [] null null 0 null
"Prostanoids" "a prostanoid" [] null null 0 null
"Prot-1-hydroxy-2-oxopropylalanine" "an [HMP-P synthase]-3-(2-hydroxyacetyl)-L-alanine" [] null null 0 "C(=O)([a 4-amino-2-methyl-5-phosphomethylpyrimidine synthase])[C@@H](N[a 4-amino-2-methyl-5-phosphomethylpyrimidine synthase])CC(CO)=O"
"Prot-Alanines" "a [protein]-L-alanine" ["a peptidyl-L-alanine"] null null 0 "C[C@@H](C(=O)[a protein])N[a protein]"
"PROT-CYS" "a [protein]-L-cysteine" ["peptide cysteine", "peptidyl cysteine", "[enzyme]-cysteine", "protein-cysteine"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CS"
"Prot-Glycinamides" "a [protein] C-terminal glycinamide" ["a peptidyl C-terminal glycinamide"] null null 0 "[C@@H](N[a protein])([R])C(=O)NCC(=O)N"
"Protein-2-amino-5-hydroxy-6-oxohexanoate" "a [protein]-(S)-2-amino-5-hydroxy-6-oxohexanoate" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CCC(O)C=O"
"Protein-3-Hydroxy-L-Arginines" "a [protein]-(3R)-3-hydroxy-L-arginine" [] null null 1 "C(NC(N)=[NH2+])C[C@@H](O)[C@@H](C(=O)[a protein])N[a protein]"
"Protein-3S-hydroxy-L-lysine" "a [protein]-(3S)-3-hydroxy-L-lysine" [] null null 1 "C([NH3+])CC[C@H](O)[C@@H](C(=O)[a protein])N[a protein]"
"Protein-5-hydroxy-L-lysine" "a [protein]-5-hydroxy-L-lysine" [] null null 1 "C([NH3+])C(O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-6-N-octanoyl-lysine" "a protein 6-N-(octanoyl)lysine" [] null null 1 "CCCCCCCC(=O)[NH2+]CCCC[C@H](N[a protein])C([a protein])=O"
"Protein-alpha-D-mannosyl-L-Thr" "O²-(α-D-mannosyl)-L-threonyl-[protein]" [] null null 0 "C[C@H]([C@H](N[a protein])C(=O)[a protein])O[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)"
"Protein-alpha-L-Glutamates" "a [protein]-α-L-glutamate" ["a peptidyl-glutamate", "a peptidyl-L-glutamate"] null null -1 "C(=O)([a protein])[C@@H](N[a protein])CCC(=O)[O-]"
"Protein-Amino-Acids" "a [protein]-amino acid" ["protein amino acid", "a peptidyl amino acid", "an amino acid within a protein"] null null 0 "C(=O)([a protein])C(N[a protein])[R]"
"Protein-Arginine-Aminocarbinol" "an N^ω-(1-hydroxy-2-oxopropyl)-[protein]-L-arginine" [] null null 1 "CC(=O)C(O)NC(NCCC[C@@H](C(=O)[a protein])N[a protein])=[NH2+]"
"Protein-Arginine-Imidazolidine" "a [protein]-L-lysine-N-2-(4,5-dihydro-4-methyl-1H-imidazol-4,5-diol)" [] null null 0 "CC1(O)(C(O)NC(NCCC[C@@H](C(=O)[a protein])N[a protein])=N1)"
"Protein-Arginine-MGH1" "a [protein]-L-lysine-N-2-(4,5-dihydro-4-methyl-1H-imidazol-5-one)" ["a [protein]-L-lysine-N-MG-H1"] null null 0 "CC1(C(=O)NC(NCCC[C@@H](C(=O)[a protein])N[a protein])=N1)"
"Protein-bound-uremic-retention-solutes" "a protein-bound uremic retention solute" [] null null 0 null
"Protein-C-terminal-L-Arginine" "a [peptide]-with a C-terminal L-arginine" [] null null 0 "C(NC(N)=[NH2+])CC[C@@H](C(=O)[O-])NC(=O)[C@H]([R])N[a protein]"
"Protein-C-terminal-L-glutamine" "a [protein] C-terminal L-glutamine" ["an α-N-peptidyl-L-glutamine", "a [protein] with C-terminal α-L-glutamine"] null null 0 "C(=O)([NH3+])CC[C@@H](C(=O)[O-])N[a protein]"
"PROTEIN-C-TERMINAL-S-ETC-CYSTEINE" "a [protein] C-terminal S-farnesyl-L-cysteine" [] null null -1 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CSC[C@@H](C([O-])=O)NC(=O)[C@H]([R1])N[a protein]"
"PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE" "a [protein] C-terminal S-farnesyl-L-cysteine methyl ester" [] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CSC[C@@H](C(OC)=O)NC(=O)[C@H]([R1])N[a protein]"
"Protein-Cysteine-Hemithioacetal" "an S-(1-hydroxy-2-oxopropyl)-[protein]-L-cysteine" [] null null 0 "CC(=O)C(O)SC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-D-amino-Acids" "a [protein]-D-amino acid" ["a peptidyl-L-amino acid", "a D-amino acid within a protein"] null null 0 "C(=O)([a protein])[C@H](N[a protein])[R]"
"Protein-D-serines" "a [protein]-D-serine" [] null null 0 "C(O)[C@H](C([a protein])=O)N[a protein]"
"Protein-disaccharide-L-ser" "a 3-O-[α-D-glucosyl-(1→3)-N,N'-diacetyl-β-D-bacillosaminyl]-(Ser)-[protein]" [] null null 0 "C[C@@H]2([C@@H](NC(=O)C)[C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](NC(=O)C)[C@H](OC[C@H](N[a protein])C([a protein])=O)O2)"
"Protein-Disulfides" "a [protein]-disulfide" ["a [protein] carrying a disulfide bond"] null null 0 "[C@@H]1(C(N[C@H](C(N[C@H](C(=O)[a protein])CSSC[C@@H](C(=O)N1)N[a protein])=O)[R2])=O)([R1])"
"Protein-Dithiols" "a [protein]-dithiol" ["a [protein] with reduced L-cysteine residues"] null null 0 "[C@@H](C(N[C@H](C(N[C@H](C(=O)[a protein])CS)=O)[R2])=O)([R1])NC(=O)[C@@H](N[a protein])CS"
"Protein-flavinated-threonines" "a [protein]-FMN-L-threonine" [] null null -1 "Cc1(cc3(c(cc(C)1)n(c2(c(c(=O)[nH]c(=O)n2)n3))CC(O)C(O)C(COP([O-])(=O)O[C@@H]([C@H](N[a protein])C(=O)[a protein])C)O))"
"Protein-formylglycine" "a [sulfatase]-3-oxo-L-alanine" ["a [sulfatase]-C^α-formylglycine"] null null 0 "C(=O)[C@@H](C([a sulfatase])=O)N[a sulfatase]"
"Protein-GalNAc-GlcNAc-D-Man-6P-L-Thr" "O²-[N-acetyl-β-D-galactosaminyl-(1→3)-N-acetyl-β-D-glucosaminyl-(1→4)-α-D-(6-phospho)mannosyl]-L-threonyl-[protein]" [] null null -2 "C[C@H]([C@H](N[a protein])C(=O)[a protein])O[C@@H]3([C@@H](O)[C@@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@@H](NC(=O)C)2))[C@@H](COP([O-])(=O)[O-])O3)"
"Protein-GalNAc-GlcNAc-D-mannosyl-L-Thr" "O²-[N-acetyl-β-D-galactosaminyl-(1→3)-N-acetyl-β-D-glucosaminyl-(1→4)-α-D-mannosyl]-L-threonyl-[protein]" [] null null 0 "C[C@H]([C@H](N[a protein])C(=O)[a protein])O[C@@H]3([C@@H](O)[C@@H](O)[C@H](O[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@@H](NC(=O)C)2))[C@@H](CO)O3)"
"Protein-gamma-glutamates" "a [protein]-γ-L-glutamate" [] null null -1 "C(C([a protein])=O)C[C@H](C([O-])=O)N[a protein]"
"Protein-GlcNAc-alpha-D-mannosyl-L-Thr" "O²-[N-acetyl-β-D-glucosaminyl-(1→4)-α-D-mannosy]-L-threonyl-[protein]" [] null null 0 "C[C@H]([C@H](N[a protein])C(=O)[a protein])O[C@@H]2([C@@H](O)[C@@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)1))[C@@H](CO)O2)"
"Protein-Glutamates" "a [protein]-L-glutamate" ["a peptidyl-glutamate", "a peptidyl-L-glutamate", "a [protein]-α-L-glutamate"] null null 0 null
"Protein-Glycines" "a [protein]-glycine" [] null null 0 "C(N[a protein])C(=O)[a protein]"
"Protein-heptasaccharide-L-asn" "a [protein]-N⁴-heptasaccharide-L-asparagine" ["GalNAc-α1,4-GalNAc-α1,4-[Glc-β1,3-]GalNAc-α1,4-GalNAc-α1,4-GalNAc-α1,3-Bac-β1,N-Asn"] null null 0 "C[C@@H]7([C@@H](NC(=O)C)[C@H](O[C@@H]6([C@H](NC(C)=O)[C@@H](O)[C@@H](O[C@H]5(O[C@H](CO)[C@H](O[C@@H]4(O[C@H](CO)[C@H](O[C@H]2(O[C@H](CO)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](NC(C)=O)1))[C@H](O)[C@@H](NC(C)=O)2))[C@H](O[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)3))[C@@H](NC(C)=O)4))[C@H](O)[C@@H](NC(C)=O)5))[C@@H](CO)O6))[C@@H](NC(=O)C)[C@H](O7)NC(=O)CC(N[a protein])C(=O)[a protein])"
"Protein-Histidines" "a [protein]-L-histidine" ["a peptidyl L-histidine"] null null 0 "C([C@H](Cc1(nc[nH]c1))N[a protein])([a protein])=O"
"Protein-hydroxyprolines" "a [protein]-trans-4-hydroxy-L-proline" ["a [protein]-(2S,4R)-4-hydroxy-L-proline"] null null 0 "C1(N([a protein])[C@H](C([a protein])=O)C[C@@H](O)1)"
"Protein-L-amino-Acids" "a [protein]-L-amino acid" ["a peptidyl-L-amino acid", "an L-amino acid within a protein"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])[R]"
"Protein-L-Arginines" "a [protein]-L-arginine" ["protein-L-arginine"] null null 1 "C(NC(N)=[NH2+])CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-Asparagine" "a [protein]-L-asparagine" [] null null 0 "C(N)(=O)C[C@H](N[a protein])C(=O)[a protein]"
"Protein-L-Aspartates" "a [protein]-L-aspartate" [] null null -1 "C(=O)([a protein])[C@@H](N[a protein])CC(=O)[O-]"
"PROTEIN-L-BETA-ISOASPARTATES" "a [protein]-L-β-isoaspartate" [] null null -1 "C(=O)([a protein])CC(C([O-])=O)N[a protein]"
"PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS" "a protein L-β-isoaspartate α-methyl ester" [] null null 0 "COC(=O)C(CC(=O)[a protein])N[a protein]"
"PROTEIN-L-CITRULLINE" "a [protein]-L-citrulline" [] null null 0 "C(CC[C@H](N[a protein])C(=O)[a protein])NC(N)=O"
"protein-L-glutamate-O4-methyl-ester" "a [protein]-L-glutamate-O⁵-methyl-ester" ["MCP-L-glutamate-O⁵-methyl-ester", "protein-L-glutamate methyl-ester"] null null 0 "COC(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-glutamine" "a [protein]-L-glutamine" ["L-glutaminyl-peptide"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CCC(=O)N"
"Protein-L-Leucine" "a [protein]-L-leucine" [] null null 0 "CC(C)C[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-lysine" "a [protein]-L-lysine" ["an [enzyme]-lysine"] null null 1 "C([NH3+])CCC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-methionine" "a [protein]-L-methionine" [] null null 0 "CSCC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-methionine-R-S-oxides" "a protein-L-methionine-(R)-S-oxide" ["a peptide-L-methionine-(R)-S-oxide"] null null 0 "CS(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-Methionine-S-Oxides" "a protein-L-methionine-S-oxide" ["a peptide-L-methionine-S-oxide"] null null 0 "CS(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-methionine-S-S-oxides" "a protein-L-methionine-(S)-S-oxide" ["a peptide-L-methionine-(S)-S-oxide"] null null 0 "CS(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-L-phenylalanine" "a [protein]-L-phenylalanine" ["a peptide phenylalanine"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])Cc1(ccccc1)"
"Protein-L-serine-or-L-threonine" "a [protein]-(L-serine/L-threonine)" ["a [protein] Ser/Thr", "a [protein]-L-serine/L-threonine"] null null 0 "C(=O)([a protein])[C@@H](N[a protein])C([R])O"
"Protein-L-serine-or-L-threonine-or-L-tyrosine" "a [protein]-(L-serine/L-threonine/L-tyrosine)" ["a [protein] Ser/Thr/Tyr", "a [protein]-L-serine/L-threonine/L-tyrosine"] null null 0 "C(=O)([a protein])[C@H]([R]O)N[a protein]"
"Protein-L-serines" "a [protein]-L-serine" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CO"
"Protein-L-valine" "a [protein]-L-valine" [] null null 0 "CC(C)[C@@H](C(=O)[a protein])N[a protein]"
"PROTEIN-LIPOYLLYSINE" "a [glycine-cleavage complex H protein] N⁶-[(R)-lipoyl]-L-lysine" [] null null 0 "C(NC(=O)CCCC[C@@H]1(SSCC1))CCC[C@@H](C(=O)[a glycine-cleavage complex H protein])N[a glycine-cleavage complex H protein]"
"Protein-Lysine-Aminocarbinol" "an N⁶-(1-hydroxy-2-oxopropyl)-[protein]-L-lysine" [] null null 0 "CC(=O)C(O)NCCCC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-Modified-Amino-Acids" "a modified amino acid within a protein" [] null null 0 null
"Protein-N-acetyl-D-glucosamin-L-serine" "an N-acetyl-β-D-glucosaminyl-L-serine-[protein]" ["[protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine"] null null 0 "CC(=O)N[C@H]1([C@H](OCC(N[a protein])C([a protein])=O)O[C@H](CO)[C@@H](O)[C@H](O)1)"
"Protein-N-acetyl-D-glucosamine-L-thr" "an N-acetyl-β-D-glucosaminyl-L-threonine-[protein]" ["[protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine"] null null 0 "C[C@H]([C@H](N[a protein])C(=O)[a protein])O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)1)"
"Protein-N-methyl-histidines" "a [protein] N^τ-methyl-histidine" ["a [protein] 3-N-methylhistidine", "a [protein] 3-methylhistidine", "a [protein] N³-methyl-histidine", "a [protein] N(tele)-methyl-histidine"] null null 0 "Cn1(cnc(c1)C[C@@H](C([a protein])=O)N[a protein])"
"Protein-N-Nprime-omega-dimethyl-arginine" "a [protein]-N^ω,N'^ω-dimethyl-L-arginine" ["[protein]-symmetric dimethylarginine", "[protein]-N⁶,N'⁶-dimethyl-L-arginine", "[protein]-N^G,N'^G-dimethyl-L-arginine"] null null 1 "CNC(NCCC[C@@H](C([a protein])=O)N[a protein])=[NH+]C"
"Protein-N-omega-dimethyl-arginine" "a [protein]-N^ω,N^ω-dimethyl-L-arginine" ["[protein]-asymmetric dimethylarginine", "[protein]-N⁶,N⁶-dimethyl-L-arginine", "[protein]-N^G,N^G-dimethyl-L-arginine"] null null 1 "CN(C)C(NCCC[C@@H](C([a protein])=O)N[a protein])=[NH2+]"
"Protein-N-omega-methyl-arginine" "a [protein]-N^ω-methyl-L-arginine" ["[protein]-N⁶-methyl-L-arginine", "[protein]-N^G-methyl-L-arginine"] null null 1 "CNC(NCCC[C@@H](C(=O)[a protein])N[a protein])=[NH2+]"
"PROTEIN-N-SAMP-LYSINE" "an N⁶-SAMP-[protein]-L-lysine" [] null null 0 "C(NC(=O)CN[a small archaeal modifier protein])CCC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-N-terminal-L-Arginine" "an N-terminal arginyl-[protein]" [] null null 2 "C(NC(N)=[NH2+])CC[C@@H](C([a protein])=O)[NH3+]"
"Protein-N-terminal-L-Lysine" "an N-terminal L-lysyl-[protein]" ["a [protein] N-terminal L-lysine"] null null 2 "C([NH3+])CCC[C@@H](C(=O)[a protein])[NH3+]"
"Protein-N-terminal-L-threonine" "an N-terminal L-threonyl-[protein]" ["a [protein] N-terminal L-threonine"] null null 1 "C[C@@H](O)[C@@H](C(=O)[a protein])[NH3+]"
"Protein-N-terminal-N-Ac-L-threonine" "an N-terminal N^α-acetyl-L-threonyl-[protein]" ["a [protein] N-terminal N^α-acetyl-L-threonine"] null null 0 "C[C@@H](O)[C@@H](C([a protein])=O)NC(=O)C"
"Protein-N-trimethyl-L-lysine" "a [protein] N⁶,N⁶,N⁶-trimethyl-L-lysine" [] null null 1 "C[N+](C)(C)CCCC[C@@H](C(=O)[a protein])N[a protein]"
"PROTEIN-N-UBIQUITYL-LYSINE" "a [protein]-N⁶-monoubiquitinyl-L-lysine" [] null null 0 "C(NC(=O)CN[a ubiquitin])CCC[C@@H](C([a protein])=O)N[a protein]"
"Protein-N5-alkylglutamines" "a protein-N⁵-alkylglutamine" [] null null 0 "C([R])NC(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-N5-methyl-arginine" "[protein]-N⁵-methyl-L-arginine" ["[protein]-N^δ-methyl-L-arginine"] null null 1 "CN(C(N)=[NH2+])CCC[C@@H](C([a protein])=O)N[a protein]"
"Protein-N5-methyl-L-glutamine" "a [protein]-N⁵-methyl-L-glutamine" [] null null 0 "CNC(=O)CC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-N6-5-glutamyl-lysine-crosslinks" "a protein with an N⁶-(γ-glutamyl)-L-lysine crosslink" [] null null 0 "C(NC(CC[C@@H](C([a protein])=O)N[a protein])=O)CCC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-N6-5-glutamyl-serotonin" "a [protein] N⁶-[(5-hydroxy-1H-indol-3-yl)ethyl]-L-glutamine" [] null null 0 "C(NC(=O)CC[C@@H](C(=O)[a protein])N[a protein])Cc1(c[nH]c2(ccc(O)cc12))"
"Protein-nitrosothiol-L-alanine" "a [protein] 3-nitrosothio-L-alanine" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CSN=O"
"Protein-phospho-fructosamines" "a [protein]-N⁶-(1-deoxy-3-O-phospho-D-fructos-1-yl)-L-lysine" [] null null -1 "C([NH2+]CCCC[C@H](N[a protein])C([a protein])=O)C(=O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H](O)CO"
"Protein-phospho-L-histidines" "a [protein]-N-phospho-L-histidine" [] null null 0 null
"Protein-Phosphorylated-Amino-Acids" "a phosphorylated amino acid within a protein" [] null null 0 null
"Protein-Phosphoserines" "a [protein]-O-phospho-L-serine" ["a [protein] L-phosphoserine"] null null -2 "C(=O)([a protein])[C@H](COP([O-])([O-])=O)N[a protein]"
"Protein-Phosphothreonines" "a [protein]-O-phospho-L-threonine" ["a [protein] L-threonine phosphate"] null null -2 "C[C@@H](OP([O-])(=O)[O-])[C@H](N[a protein])C(=O)[a protein]"
"Protein-pi-phospho-L-histidines" "a [protein]-N^π-phospho-L-histidine" ["a [protein]-N-phosphohistidine"] null null -2 "C([C@H](Cc1(n(P([O-])(=O)[O-])cnc1))N[a protein])([a protein])=O"
"Protein-Prolines" "a [protein]-L-proline" [] null null 0 "C1(N([a protein])[C@H](C([a protein])=O)CC1)"
"Protein-S-Acetyl-Cysteines" "a [protein] S-acetyl-L-cysteine" [] null null 0 "CC(=O)SC[C@@H](C(=O)[a protein])N[a protein]"
"Protein-S-Acyl-Cysteines" "a [protein] S-acyl-L-cysteine" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CSC(=O)[R]"
"Protein-S-farnesyl-L-cysteines" "a [protein] S-farnesyl-L-cysteine" ["a farnesylated protein", "a [protein]-S-farnesyl-L-cysteine"] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CSC[C@@H](C(=O)[a protein])N[a protein]"
"PROTEIN-S-HYDROXY-CYSTEINE" "a [protein]-S-hydroxy-L-cysteine" [] null null 0 "C(=O)([a protein])[C@@H](N[a protein])CSO"
"Protein-S-methyl-L-cysteine" "a [protein]-S-methyl-L-cysteine" [] null null 0 "CSC[C@@H](C([a protein])=O)N[a protein]"
"Protein-Ser-or-Thr-adenylate" "an O-(5'-adenylyl)-L-serine/L-threonine-[protein]" ["a [protein] (L-serine/L-threonine) adenylate"] null null -1 "C(=O)([a protein])[C@H](C([R])OP([O-])(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))=O)N[a protein]"
"Protein-Ser-or-Thr-phosphate" "a [protein] (L-serine/L-threonine) phosphate" [] null null -2 "C(=O)([a protein])[C@H](C([R])OP([O-])([O-])=O)N[a protein]"
"Protein-Serines" "a [protein]-serine" [] null null 0 "C(=O)([a protein])C(N[a protein])CO"
"Protein-tauphospho-L-histidines" "a [protein]-N^τ-phospho-L-histidine" [] null null -2 "C([C@H](Cc1(ncn(P([O-])(=O)[O-])c1))N[a protein])([a protein])=O"
"Protein-trisaccharide-L-ser" "a 3-O-[β-D-galactosyl-(1→4)-α-D-galactosyl-(1→3)-N,N'-diacetyl-β-D-bacillosaminyl]-(Ser)-[protein]" [] null null 0 "C[C@@H]3([C@@H](NC(=O)C)[C@H](O[C@H]2(O[C@H](CO)[C@H](O[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](O)2))[C@@H](NC(=O)C)[C@H](OC[C@H](N[a protein])C([a protein])=O)O3)"
"Protein-tyrosine-O-sulfates" "a protein L-tyrosine-O-sulfate" [] null null -1 "c1(cc(OS(=O)(=O)[O-])ccc1C[C@@H](C([a protein])=O)N[a protein])"
"Protein-tyrosine-phosphates" "a [protein]-L-tyrosine phosphate" ["a [protein] tyrosine phosphate"] null null -2 "c1(cc(OP([O-])(=O)[O-])ccc1C[C@@H](C([a protein])=O)N[a protein])"
"Protein-Tyrosines" "a [protein]-L-tyrosine" ["a protein tyrosine", "protein tyrosine"] null null 0 "c1(cc(O)ccc1C[C@@H](C([a protein])=O)N[a protein])"
"Proteins-hydroxyproline-arabinofuranoses" "a [protein]-trans-4-(β-L-arabinofuranosyl)oxy-L-proline" [] null null 0 "C2(N([a protein])[C@H](C([a protein])=O)C[C@@H](OC1(O[C@@H](CO)[C@H](O)[C@@H](O)1))2)"
"Proteins-L-Threonines" "a [protein]-L-threonine" [] null null 0 "C[C@@H](O)[C@H](N[a protein])C(=O)[a protein]"
"Proteins-With-C-Terminal-Ser" "a [protein] C-terminal L-serine" [] null null -1 "C(O)[C@@H](C(=O)[O-])N[a protein]"
"Proteins-With-N-Terminal-Asp" "an N-terminal L-aspartyl-[protein]" ["a [protein] N-terminal L-aspartate"] null null 0 "C(=O)([a protein])[C@@H]([NH3+])CC(=O)[O-]"
"Proteoglycans" "a proteoglycan" [] null null 0 null
"PROTOHEME" "protoheme" ["protoheme IX", "ferroprotoporphyrin IX", "ferroheme b"] "C34H30N4O4Fe" 614.482 -2 "C=Cc1(c(C)c5(\C=C6(C(/C)=C(CCC(=O)[O-])/C7(\C=c8(c(CCC(=O)[O-])c(C)c2(\n([Fe-2]4(n(c1\C=C3(C(/C)=C(C=C)/C(\C=2)=[N+]3/4))5)([N+]/6=7))8))))))"
"PROTON" "H⁺" ["hydrogen ion", "proton"] "H" 1.008 1 "[H+]"
"Protopanaxadiol-type-3OH-ginsenosides" "a protopanaxadiol-type ginsenoside with no glycosidic modification at position 3" [] null null 0 "CC(C)=CCC[C@](C)(O[R])[C@@H]2(CC[C@]3([C@]4(C)(CC[C@H]1([C@](C)(CC[C@@H](C(C)(C)1)O)[C@H](C[C@@H](O)[C@H]23)4)))(C))"
"Protopanaxadiol-type-ginsenosides" "a protopanaxadiol-type ginsenoside" [] null null 0 "CC(C)=CCC[C@](C)(O[R2])[C@@H]2(CC[C@]3([C@]4(C)(CC[C@H]1([C@](C)(CC[C@@H](C(C)(C)1)O[R1])[C@H](C[C@@H](O)[C@H]23)4)))(C))"
"Protopanaxatriol-type-6OH-ginsenosides" "a protopanaxatriol-type ginsenoside with no glycosidic modification at position 6" [] null null 0 "CC(C)=CCC[C@]([C@@H]1([C@@H]2([C@@](C)(CC1)[C@]3(C)(C[C@H](O)[C@H]4(C([C@@H](O)CC[C@](C)([C@@H](C[C@@H](O)2)3)4)(C)C)))))(C)O[R]"
"Protopanaxatriol-type-ginsenosides" "a protopanaxatriol-type ginsenoside" [] null null 0 "CC(C)=CCC[C@]([C@@H]1([C@@H]2([C@@](C)(CC1)[C@]3(C)(C[C@H](O[R1])[C@H]4(C([C@@H](O)CC[C@](C)([C@@H](C[C@@H](O)2)3)4)(C)C)))))(C)O[R2]"
"PROTOPORPHYRINOGEN" "protoporphyrinogen IX" ["protoporphyrinogen"] "C34H38N4O4" 566.699 -2 "C=Cc1(c5([nH]c(c1C)Cc2(c(c(c([nH]2)Cc3([nH]c(c(c3CCC([O-])=O)C)Cc4(c(c(c([nH]4)C5)C)C=C)))CCC(=O)[O-])C)))"
"PROTOPORPHYRIN_IX" "protoporphyrin IX" [] "C34H32N4O4" 560.651 -2 "C=Cc3(c(C)c4(\C=C5(C(/C)=C(CCC([O-])=O)/C(\C=c1(c(CCC([O-])=O)c(C)c(\[nH]1)=C\C2(\C(/C=C)=C(C)/C(/N=2)=C/c3[nH]4)))=N\5)))"
"PRPP" "5-phospho-α-D-ribose 1-diphosphate" ["5-phosphoribosyl 1-pyrophosphate", "5-phosphoribosyl diphosphate", "5-phosphoribosyl-1-PP", "5-phosphoribosyl-PP", "5-phosphoribosyl-1-pyrophosphate", "5-phosphoribosylpyrophosphate", "phosphoribosylpyrophosphate", "5-phospho-ribosyl-pyrophosphate", "α-D-5-phosphoribosylPP", "α-D-5-P-RibosylPP"] "C5H8O14P3" 385.031 -5 "C(OP(=O)([O-])[O-])[C@@H]1([C@@H](O)[C@@H](O)[C@H](O1)OP(OP([O-])(=O)[O-])([O-])=O)"
"Pseudo-Compounds" "a pseudo compound" [] null null 0 null
"Pseudomonic-Acids" "a pseudomonate" ["a pseudomonic acid"] null null -1 "CC(/C[C@H]2([C@H](O)[C@H](O)[C@@]([R1])(CC1([R2]C([C@H]([C@H](C)O)C)1))CO2))=C\C(OCCCCCCCCC([O-])=O)=O"
"Pseudomonoyl-CoAs" "a pseudomonoyl-CoA" ["mupirocin-CoA"] null null -4 "CC(/C[C@H]2([C@H](O)[C@H](O)[C@@]([R1])(CC1([R2]C([C@H]([C@H](C)O)C)1))CO2))=C\C(OCCCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]3([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O3)n5(c4(c(c(N)ncn4)nc5))))[O-])[O-])=O)=O"
"PSEUDOURIDINE-5-P" "pseudouridine 5'-phosphate" [] "C9H11N2O9P" 322.168 -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@H]2([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O2)O)O))"
"Pseudouridines" "a pseudouridine nucleotide" [] null null 0 null
"Psicose" "psicose" [] null null 0 null
"PSICOSELYSINE" "N⁶-(D-psicosyl)-L-lysine" ["psicoselysine"] "C12H25N2O7" 309.339 1 "C(C(=O)[C@H](O)[C@H](O)[C@@H](CO)O)[NH2+]CCCC[C@H]([NH3+])C(=O)[O-]"
"PTERIDINE-RING" "pteridine-ring" [] "C6H4N4" 132.124 0 "c1(cnc2(cncnc(n1)2))"
"Pteridines" "a pteridine" [] null null 0 null
"Pterins" "a pterin" [] null null 0 "c1([R])(nc2(c(nc1)nc(N)[nH]c(=O)2))"
"Pteroates" "a pteroate" [] null null 0 null
"PTEROCARPANS" "a pterocarpan" [] null null 0 "c4([R2])(c([R1])c3(C2([R])(C([R])Oc1(c([R9])c([R8])c([R7])c([R6])c1C([R5])2Oc3c([R4])c([R3])4))))"
"PTS-I-Histidines" "a [PTS enzyme I]-L-histidine" [] null null 0 "C([C@H](Cc1(nc[nH]c1))N[a protein])([a protein])=O"
"PTS-I-pi-phospho-L-histidines" "a [PTS enzyme I]-N^π-phospho-L-histidine" [] null null -2 "C([C@H](Cc1(n(P([O-])(=O)[O-])cnc1))N[a protein])([a protein])=O"
"Pullulans" "pullulan" [] null null 0 "C(O)[C@H]1(O[C@@H]([C@@H]([C@H]([C@H](O)1)O)O)O[C@@H]2([C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]9([C@H](O[C@H](OC[C@H]3(O[C@@H]([C@@H]([C@H]([C@H](O)3)O)O)O[C@@H]4([C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]8([C@H](O[C@H](OC[C@H]5(O[C@@H]([C@@H]([C@H]([C@H](O)5)O)O)O[C@@H]6([C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7([C@H](O[C@@H]([C@@H]([C@H]7O)O)O[R])CO))CO)))[C@@H]([C@H]8O)O)CO))CO)))[C@@H]([C@H]9O)O)CO))CO))"
"Punicoyl-Lipid" "a [glycerolipid]-punicate" ["a [glycerolipid]-(9Z,11E,13Z)-octadeca-9,11,13-trienoate", "a punicoyl-[glycerolipid]", "a [glycerolipid]-(9Z,11E,13Z)-octadecatrienoate"] null null 0 "CCCC\C=C/C=C/C=C\CCCCCCCC(=O)[a glycerolipid]"
"Pup-C-terminal-L-glutamate" "a [prokaryotic ubiquitin-like protein] C-terminal L-glutamate" [] null null -2 "C(=O)([O-])CC[C@@H](C(=O)[O-])N[a prokaryotic ubiquitin-like protein]"
"Pup-C-terminal-L-glutamine" "a [prokaryotic ubiquitin-like protein] C-terminal L-glutamine" [] null null 0 "C(=O)([NH3+])CC[C@@H](C(=O)[O-])N[a prokaryotic ubiquitin-like protein]"
"PURINE" "purine" [] "C5H4N4" 120.113 0 "c1(ncnc2([nH]cnc12))"
"Purine-Bases" "a purine base" ["purine base"] null null 0 "[a purine base]"
"Purine-Deoxyribonucleosides" "a purine 2'-deoxyribonucleoside" [] null null 0 "C1([C@H]([a purine base])O[C@H](CO)[C@@H](O)1)"
"Purine-deoxyribonucleosides-5-P" "a purine 2'-deoxyribonucleoside 5'-monophosphate" [] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])C[C@H](O)1)"
"Purine-deoxyribonucleosides-5-PP" "a purine 2'-deoxyribonucleoside 5'-diphosphate" [] null null -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])C[C@H](O)1)"
"Purine-deoxyribonucleosides-5-PPP" "a purine 2'-deoxyribonucleoside 5'-triphosphate" [] null null -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])C[C@H](O)1)"
"Purine-deoxyribonucleotides" "a purine 2'-deoxyribonucleotide" [] null null 0 null
"Purine-Nucleosides" "a purine nucleoside" [] null null 0 "[C@@H]1([R])([C@H]([a purine base])O[C@H](CO)[C@@H](O)1)"
"Purine-Nucleotides" "a purine nucleotide" [] null null -2 "[C@H]1([a purine base])(O[C@H](COP([O-])(=O)[O-])[C@@H](O)[C@@H](O)1)"
"Purine-Ribonucleosides" "a purine ribonucleoside" ["nebularine", "purine riboside", "an N-D-ribosyl-purine"] null null 0 "C(O)[C@H]1(O[C@@H]([a purine base])[C@H](O)[C@H](O)1)"
"Purine-ribonucleosides-5-P" "a purine ribonucleoside 5'-monophosphate" [] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])[C@H](O)[C@H](O)1)"
"Purine-ribonucleosides-5-PP" "a purine ribonucleoside 5'-diphosphate" ["RDP", "purine-diphosphate", "a purine diphosphate"] null null -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])[C@H](O)[C@H](O)1)"
"Purine-ribonucleosides-5-PPP" "a purine ribonucleoside 5'-triphosphate" ["RTP", "a purine triphosphate"] null null -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])[C@H](O)[C@H](O)1)"
"Purine-ribonucleosides-5-PPPP" "a purine ribonucleoside 5'-tetraphosphate" [] null null -5 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a purine base])[C@H](O)[C@H](O)1)"
"Purine-ribonucleotides" "a purine ribonucleotide" [] null null 0 null
"PURINE-RING" "purine-ring" [] "C5H4N4" 120.113 0 "c2(ncnc1(nc[nH]c12))"
"Purines" "a purine" ["a purine-related compound"] null null 0 "c2([R])([nH]([R])c1(c(c([R])[nH]([R])c([R])[nH]([R])1)[nH]([R])2))"
"PUROMYCIN" "puromycin" [] "C22H30N7O5" 472.523 1 "c1(nc(c2(ncn(c(n1)2)[C@H]4(O[C@@H](CO)[C@H](NC(=O)C([NH3+])Cc3(ccc(cc3)OC))[C@H](O)4)))N(C)C)"
"PUTRESCINE" "putrescine" ["diaminobutane", "1,4-diaminobutane", "1,4-butanediamine", "tetramethylenediamine"] "C4H14N2" 90.168 2 "C([NH3+])CCC[NH3+]"
"Pyoverdines" "a pyoverdine" [] null null 0 "C([R1])CC(=O)NC2(\C3(\N(c1(c(cc(O)c(O)c1)/C=2))[C@@H](CC\N=3)C(=O)N[R2]))"
"Pyranones" "a pyrone" ["an oxopyran", "a pyranone"] null null 0 null
"Pyranosides" "a pyranoside" [] null null 0 "C(O)C1(C(O)C(O)C(O)C(O[R])O1)"
"Pyrans" "a pyran" ["an oxine"] null null 0 null
"Pyranuronates" "a pyranuronate" ["a pyranuronic acid"] "C6H9O7" 193.133 -1 "C1(O)(C(O)C(O)OC(C(=O)[O-])C(O)1)"
"PYRAZINAMIDE" "pyrazinamide" ["pyrazinecarboxamide", "pyrazinoic acid amide", "pyrazine carboxylamide"] "C5H5N3O" 123.114 0 "c1(nccnc1C(=O)N)"
"PYRAZINOIC-ACID" "pyrazine-2-carboxylate" ["pyrazinoate", "pyrazinoic acid", "pyrazinecarboxylic acid", "pyrazinemonocarboxylic acid"] "C5H3N2O2" 123.091 -1 "c1(nccnc1C([O-])=O)"
"PYRAZOLE" "pyrazole" ["1,2-diazole"] "C3H4N2" 68.078 0 "c1(n[nH]cc1)"
"PYRIDINE" "pyridine" [] "C5H5N" 79.101 0 "c1(ccccn1)"
"PYRIDINE-RING" "pyridine-ring" [] "C5H5N" 79.101 0 "c1(ncccc1)"
"Pyridinemonocarboxylic-Acids" "a pyridinemonocarboxylate" ["a pyridinemonocarboxylic acid"] null null 0 null
"Pyridines" "a pyridine" [] null null 0 null
"PYRIDOXAL" "pyridoxal" [] "C8H9NO3" 167.164 0 "Cc1(ncc(c(c1O)C=O)CO)"
"PYRIDOXAL_PHOSPHATE" "pyridoxal 5'-phosphate" ["pyridoxal phosphate", "pyridoxal-5P", "pyridoxal 5-phosphate", "pyridoxal-P", "vitamin B6"] "C8H8NO6P" 245.128 -2 "Cc1(ncc(c(c1O)C=O)COP(=O)([O-])[O-])"
"PYRIDOXAMINE" "pyridoxamine" [] "C8H13N2O2" 169.203 1 "Cc1(ncc(CO)c(C[NH3+])c(O)1)"
"PYRIDOXAMINE-5P" "pyridoxamine 5'-phosphate" ["pyridoxamine phosphate"] "C8H12N2O5P" 247.167 -1 "Cc1(c(c(c(COP([O-])([O-])=O)cn1)C[NH3+])O)"
"PYRIDOXINE" "pyridoxine" ["vitamin B₆", "2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine", "pyridoxol"] "C8H11NO3" 169.18 0 "Cc1(ncc(c(c1O)CO)CO)"
"PYRIDOXINE-5P" "pyridoxine 5'-phosphate" ["pyridoxol 5'-phosphate", "pyridoxine 5-phosphate", "pyridoxine phosphate", "pyridoxine-5P", "pyridoxine-P", "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate"] "C8H10NO6P" 247.144 -2 "Cc1(ncc(COP([O-])(=O)[O-])c(c(O)1)CO)"
"Pyrimidine-5-Deoxyribonucleosides" "a pyrimidine 5'-deoxyribonucleoside" [] null null 0 "C[C@H]1(O[C@@H]([a pyrimidine base])[C@H](O)[C@H](O)1)"
"Pyrimidine-Bases" "a pyrimidine base" ["pyrimidine base"] null null 0 null
"Pyrimidine-Deoxyribonucleosides" "a pyrimidine 2'-deoxyribonucleoside" [] null null 0 "C1([C@H]([a pyrimidine base])O[C@H](CO)[C@@H](O)1)"
"Pyrimidine-deoxyribonucleosides-3-P" "a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate" [] null null -2 "C(O)[C@H]1(O[C@@H]([a pyrimidine base])C[C@H](OP(=O)([O-])[O-])1)"
"Pyrimidine-deoxyribonucleosides-5-P" "a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate" [] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a pyrimidine base])C[C@H](O)1)"
"Pyrimidine-deoxyribonucleosides-5-PP" "a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate" [] null null -3 "C(OP(=O)([O-])OP([O-])(=O)[O-])[C@H]1(O[C@@H]([a pyrimidine base])C[C@H](O)1)"
"Pyrimidine-deoxyribonucleosides-5-PPP" "a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate" [] null null -4 "C(OP(=O)([O-])OP(OP([O-])(=O)[O-])(=O)[O-])[C@H]1(O[C@@H]([a pyrimidine base])C[C@H](O)1)"
"Pyrimidine-deoxyribonucleotides" "a pyrimidine 2'-deoxyribonucleotide" [] null null 0 null
"Pyrimidine-Nucleosides" "a pyrimidine nucleoside" ["an N-D-ribosylpyrimidine", "pyrimidine nucleoside"] null null 0 "[C@@H]1([R])([C@H]([a pyrimidine base])O[C@H](CO)[C@@H](O)1)"
"Pyrimidine-nucleotides" "a pyrimidine nucleotide" ["a pyrimidine 5'-nucleotide"] null null 0 null
"Pyrimidine-Related" "a pyrimidine-related compound" [] null null 0 null
"Pyrimidine-Ribonucleosides" "a pyrimidine ribonucleoside" ["an N-D-ribosylpyrimidine"] null null 0 "C(O)[C@H]1(O[C@@H]([a pyrimidine])[C@H](O)[C@H](O)1)"
"Pyrimidine-ribonucleosides-5-P" "a pyrimidine ribonucleoside 5'-monophosphate" [] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a pyrimidine base])[C@H](O)[C@H](O)1)"
"Pyrimidine-ribonucleosides-5-PP" "a pyrimidine ribonucleoside 5'-diphosphate" [] null null -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a pyrimidine base])C[C@H](O)1)"
"Pyrimidine-ribonucleosides-5-PPP" "a pyrimidine ribonucleoside 5'-triphosphate" ["a pyrimidine triphosphate"] null null -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a pyrimidine base])C[C@H](O)1)"
"Pyrimidine-ribonucleotides" "a pyrimidine ribonucleotide" [] null null 0 null
"PYRIMIDINE-RING" "pyrimidine" ["1,3-diazin", "m-diazine", "metadiazine"] "C4H4N2" 80.089 0 "c1(ccncn1)"
"Pyrimidines" "a pyrimidine" ["a pyrimidine-related compound"] null null 0 null
"Pyrimidodiazepines" "a pyrimidodiazepine" [] null null 0 null
"PYROGALLOL" "pyrogallol" ["1,2,3-trihydroxybenzene", "1,2,3-benzenetriol", "C.I. oxidation base 32", "C.I. 76515", "fouramine base ap", "fouramine brown AP", "fourrine 85", "fourrine PG", "piral", "pyro", "pyrogallic acid", "benzene-1,2-3-triol"] "C6H6O3" 126.112 0 "c1(cc(O)c(O)c(c1)O)"
"PYROPHOSPHATE-GROUP" "a pyrophosphate group" [] null null -3 "[O-]P(OP(=O)([O-])O[R])(=O)[O-]"
"Pyrophosphate-inositol-phosphates" "a pyrophosphate-containing inositol phosphate" ["a diphospho-myo-inositol pentakisphosphate", "a diphospho-myo-inositol polyphosphate"] null null 0 null
"Pyrroles" "a pyrrole" [] "C4H5N" 67.09 0 "c1(cc[nH]c1)"
"Pyrrolidine-Diones" "a pyrrolidine dione" [] null null 0 "CC(C)[C@@H](C(C1(C(=O)NC(=O)[C@@H](C)1))=O)NC(=O)C[C@H](N[R])c2(ccccc2)"
"Pyrrolidinecarboxamides" "a pyrrolidinecarboxamide" [] null null 0 null
"Pyrrolidines" "a pyrrolidine" [] null null 0 null
"Pyrrolines" "a pyrroline" [] null null 0 null
"PYRUVATE" "pyruvate" ["alpha-ketopropionic acid", "BTS", "α-ketopropionic acid", "acetylformic acid", "pyroracemic acid", "2-oxopropanoic acid", "pyruvic acid", "2-oxopropanoate", "2-oxo-propionic acid"] "C3H3O3" 87.055 -1 "CC(=O)C(=O)[O-]"
"Pyruvate-dehydrogenase-acetylDHlipoyl" "a [pyruvate dehydrogenase E2 protein] N⁶-S-acetyldihydrolipoyl-L-lysine" [] null null 0 "C([[pyruvate dehydrogenase] lipoyl carrier component])C(=O)[C@H](CCCCNC(CCCCC(S)CCSC(C)=O)=O)N[[pyruvate dehydrogenase] lipoyl carrier component]"
"Pyruvate-dehydrogenase-dihydrolipoate" "a [pyruvate dehydrogenase E2 protein] N⁶-dihydrolipoyl-L-lysine" [] null null 0 "C([[pyruvate dehydrogenase] lipoyl carrier component])C(=O)C(CCCCNC(CCCCC(S)CCS)=O)N[[pyruvate dehydrogenase] lipoyl carrier component]"
"Pyruvate-dehydrogenase-L-serine" "a [pyruvate dehydrogenase E1 α subunit]-L-serine" [] null null 0 "C([C@@H](N[a pyruvate dehydrogenase E1 α subunit])CO)([a pyruvate dehydrogenase E1 α subunit])=O"
"Pyruvate-dehydrogenase-lipoate" "a [pyruvate dehydrogenase E2 protein] N⁶-lipoyl-L-lysine" [] null null 0 "C([[pyruvate dehydrogenase] lipoyl carrier component])C(=O)C(CCCCNC(CCCC[C@@H]1(SSCC1))=O)N[[pyruvate dehydrogenase] lipoyl carrier component]"
"Pyruvate-phosphate-dikinase-L-threonine" "a [pyruvate,phosphate dikinase]-L-threonine" [] null null 0 "C[C@@H](O)[C@H](N[a pyruvate,phosphate dikinase])C(=O)[a pyruvate,phosphate dikinase]"
"Pyruvate-phosphate-dikinase-Thr-P" "a [pyruvate,phosphate dikinase]-phospho-L-threonine" [] null null -2 "C[C@@H](OP([O-])([O-])=O)[C@H](N[a pyruvate,phosphate dikinase])C(=O)[a pyruvate,phosphate dikinase]"
"Pyruvoyl-D-Gal-R" "a 4,6-CH3(COO-)C-D-galactoside" [] null null -1 "CC1(C([O-])=O)(OCC2([C@H](O1)[C@H](O)[C@@H](O)C(O2)O[R]))"
"Quaternary-Amines" "a quaternary ammonium compound" ["a quaternary ammonium ion", "a quaternary amine"] null null 1 "[N+]([R4])([R2])([R3])[R1]"
"Queuine-Nucleotides" "a queuine nucleotide" [] null null 0 null
"Queuosine34-in-tRNA-Asp" "queuosine³⁴ in tRNA^Asp" ["a tRNA^Asp-queuosine", "queuosine at position 34 of a tRNA^Asp"] null null -1 "C([NH2+]C1(\C=C/[C@H](O)[C@H](O)1))c2(c4(c(=O)[nH]c(N)nc(n(c2)[C@@H]3(O[C@H](COP(=O)([O-])O[tRNA^asp])[C@@H](OP(=O)(O[tRNA^asp])[O-])[C@@H](O)3))4))"
"QUINATE" "L-quinate" ["(-)-quinic acid", "(-)-quinate", "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate"] "C7H11O6" 191.16 -1 "C(=O)([O-])[C@@]1(O)(C[C@@H](O)[C@H](O)[C@H](O)C1)"
"QUINOLINATE" "quinolinate" ["2,3-pyridinedicarboxylic acid", "2,3-pyridinedicarboxylate", "quinolinic acid", "pyridine-2,3-dicarboxylic acid", "pyridine-2,3-dicarboxylate"] "C7H3NO4" 165.105 -2 "c1(ccc(c(C([O-])=O)n1)C([O-])=O)"
"Quinolines" "a quinoline" [] null null 0 null
"Quinolones" "a quinolone" ["a quinolinone"] null null 0 null
"Quinones" "a quinone" [] null null 0 "c1([R4])(c([R3])c(=O)c([R3])c([R1])c(=O)1)"
"Quinovose" "quinovose" [] null null 0 null
"R--ALLANTOIN" "(R)-(-)-allantoin" ["R-allantoin"] "C4H6N4O3" 158.116 0 "[C@@H]1(NC(=O)N)(NC(=O)NC(=O)1)"
"R-2-Haloacids" "an (R)-2-halocarboxylate" ["an (R)-2-haloacid"] null null -1 "C(=O)([O-])[C@H]([X])[R]"
"R-2-HYDROXYGLUTARATE" "(R)-2-hydroxyglutarate" ["(R)-2-hydroxyglutaric acid", "(R)-2-hydroxypentanedioic acid", "D-2-hydroxyglutarate"] "C5H6O5" 146.099 -2 "C(CC[C@H](C([O-])=O)O)([O-])=O"
"R-2-METHYLACYL-COA" "a (2R)-2-methylacyl-CoA" [] null null 0 "C[C@H]([R])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP(O)(=O)O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))O)O"
"R-3-Aryl-Lactates" "a (R)-3-(aryl)lactate" [] null null -1 "[C@H](O)([R])C([O-])=O"
"R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE" "(R)-4'-phosphopantothenoyl-L-cysteine" ["(R)-4'-phospho-N-pantothenoyl-L-cysteine", "4-P-N-pantothenoylcysteine", "4'-P-N-pantothenoylcysteine", "N-((R)-4-phosphopantothenoyl)-L-cysteine", "4'-phosphopantothenoylcysteine", "4'-phospho-N-pantothenoylcysteine", "N-[(R)-4'-phosphopantothenoyl]-L-cysteine", "PPC"] "C12H20N2O9PS" 399.332 -3 "CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]"
"R-OR-S-2-HYDROXYPROPYL-COM" "2-hydroxypropyl-CoM" [] "C5H11O4S2" 199.259 -1 "CC(O)CSCCS(=O)(=O)[O-]"
"R-Secondary-Alkyl-Sulfate-Esters" "an (R)-secondary-alkyl sulfate ester" [] null null -1 "C([R1])[C@@H](OS(=O)(=O)[O-])C[R2]"
"R2-2OH-Straight-Chain-234-Sat-FA-CoA" "a (R)-2-hydroxy even numbered straight chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])C[C@@H](O)C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"R2OH-Straight-Chain-234-Sat-FA" "a (2R)-2-hydroxy even numbered straight chain 2,3,4-saturated fatty acid" [] null null -1 "C([R])C[C@@H](O)C([O-])=O"
"Radicals" "a radical" ["a free radical"] null null 0 null
"RB+" "Rb⁺" ["rubidium(I)", "Rb^I"] "Rb" 85.47 1 "[Rb+]"
"RBR-Ubiquitin-carrier-protein-E3-L-cys" "an [RBR-type E3 ubiquitin transferase]-L-cysteine" [] null null 0 "C(=O)([an RBR-type E3 ubiquitin transferase])[C@@H](N[an RBR-type E3 ubiquitin transferase])CS"
"RCR-Ubiquitin-carrier-protein-E3-L-cys" "an [RCR-type E3 ubiquitin transferase]-L-cysteine" [] null null 0 "C(=O)([an RCR-type E3 ubiquitin transferase])[C@@H](N[an RCR-type E3 ubiquitin transferase])CS"
"Receptor-protein-Ser-or-Thr" "a [receptor protein] Ser/Thr" ["a [receptor protein]-(L-serine/L-threonine)", "a [receptor protein]-L-serine/L-threonine"] null null 0 "C(=O)([a receptor protein])[C@@H](N[a receptor protein])C([R])O"
"Receptor-Protein-Ser-or-Thr-phosphate" "a [receptor protein] (L-serine/L-threonine) phosphate" [] null null -2 "C(=O)([a receptor protein])[C@H](C([R])OP([O-])([O-])=O)N[a receptor protein]"
"Red-Alage-Galactans" "a red algal galactan" [] null null 0 null
"Reduced-Factor-F420" "a reduced factor 420" ["a reduced cofactor F₄₂₀", "a reduced coenzyme F₄₂₀"] null null -1 "C[C@@H](C(=O)[R])OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN3(c1(c(c(=O)[nH]c(=O)[nH]1)Cc2(ccc(O)cc23)))"
"Reduced-Flavins" "a reduced flavin" [] null null 0 "Cc1(cc2(c(cc(C)1)N([R])c3(c(N2)c(=O)[nH]c(=O)[nH]3)))"
"REDUCED-MENAQUINONE" "menaquinol-8" ["reduced menaquinone-8", "MKH2-8"] "C51H74O2" 719.144 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc2(c(C)c(O)c1(ccccc1c(O)2))"
"Reduced-Quinones" "a quinol" ["quinol", "a hydroquinone", "a reduced quinone"] null null 0 "c1([R4])(c([R4])c(O)c([R2])c([R1])c(O)1)"
"Release-factor-L-glutamine" "a [release factor]-L-glutamine" [] null null 0 "C(=O)([a release factor])[C@@H](N[a release factor])CCC(=O)N"
"Release-factor-N5-Methyl-L-glutamine" "a [release factor]-N⁵-methyl-L-glutamine" [] null null 0 "CNC(=O)CC[C@@H](C(=O)[a release factor])N[a release factor]"
"Resolution-of-Recombinational-Junction" "resolution of recombinational junction formation of two intact strands" [] null null 0 null
"RETINAL" "all-trans-retinal" ["vitamin A aldehyde", "retinene", "axerophthal", "retinaldehyde", "retinal", "all-trans-Vitamin A aldehyde", "all-trans-retinene"] "C20H28O" 284.441 0 "CC(/C=C/C1(/C(C)(C)CCCC(/C)=1))=C\C=C\C(/C)=C\C=O"
"Retinals" "a retinal" ["Vitamin A", "Vitamin A1"] "C20H28O" 284.441 0 "CC(/C=C/C1(/C(C)(C)CCCC(/C)=1))=C\C=C\C(/C)=C\C=O"
"Retinoates" "a retinoate" ["Vitamin A", "a retinoic acid"] "C20H27O2" 299.432 -1 "CC(/C=C/C1(/C(CCCC(/C)=1)(C)C))=C\C=C\C(/C)=C\C([O-])=O"
"Retinoids" "a retinoid" [] null null 0 null
"Retinols" "a retinol" ["Vitamin A", "Vitamin A1"] "C20H30O" 286.456 0 "CC(/C=C/C1(/C(CCCC(/C)=1)(C)C))=C\C=C\C(/C)=C\CO"
"Retinyl-Esters" "a retinyl ester" [] null null 0 null
"RH-Group" "an organic molecule" ["an organic compound"] null null 0 "[R]"
"Rha3S" "α-L-rhamnopyranose 3-sulfate" [] "C6H11O8S" 243.208 -1 "C[C@H]1([C@@H]([C@H]([C@H]([C@@H](O1)O)O)OS([O-])(=O)=O)O)"
"Rhamnogalacturonan-D-galacturonate" "[rhamnogalacturonan I oligosaccharide]-β-D-galacturonate" [] null null 0 "C([C@H]1(O[C@H]([C@@H]([C@H]([C@H]1O[a rhamnogalacturonan type I])O)O)O))(O)=O"
"Rhamnogalacturonan-L-Rhamnose" "[rhamnogalacturonan I oligosaccharide]-α-L-rhamnose" [] null null 0 "C[C@H]1([C@@H]([C@H]([C@H]([C@@H](O1)O)O[a rhamnogalacturonan type I])O)O)"
"Rhamnogalacturonans-I" "a rhamnogalacturonan type I" ["RG I", "a rhamnogalacturonan I", "RG-I"] null null -2 "C[C@H]4([C@H](O)[C@@H](O)[C@@H](O[C@H]3(O[C@@H]([C@H](O[C@@H]1(O[C@H]([C@H](O)[C@H]([C@H]1O[C@H]2(O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O[R1])C([O-])=O))O)C))[C@@H]([C@H]3O)O)C(=O)[O-]))[C@@H](O4)O[R2])"
"Rhamnolipids" "a rhamnolipid" [] null null -1 "C([R2])[C@H](CC(=O)[O-])OC(=O)C[C@@H](C[R1])OC1([C@H](O[R])[C@H](O)[C@@H](O)[C@H](C)O1)"
"RHAMNOSE" "α-L-rhamnopyranose" ["6-deoxy-α-L-mannopyranose", "α-L-mannomethylose", "isodulcit", "α-L-rhamnose"] "C6H12O5" 164.158 0 "C[C@H]1([C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)"
"Rhamnose" "rhamnose" [] null null 0 null
"Rhamnosides" "a rhamnoside" [] null null 0 null
"RHAMNULOSE" "L-rhamnulose" ["6-deoxy-L-fructose"] "C6H12O5" 164.158 0 "C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO"
"RHAMNULOSE-1P" "L-rhamnulose 1-phosphate" ["L-rhamnulose-1P", "L-rhamnulose-1-P", "6-deoxy-L-fructose 1-phosphate"] "C6H11O8P" 242.122 -2 "C[C@@H]([C@@H]([C@H](C(COP([O-])(=O)[O-])=O)O)O)O"
"Rhd-L-Cysteine" "a [Rhd protein]-L-cysteine" [] null null 0 "C(=O)([Rhd sulfur-carrier protein])[C@@H](N[Rhd sulfur-carrier protein])CS"
"RhD-Persulfides" "a [Rhd protein] persulfide" [] null null 0 "C(=O)([Rhd sulfur-carrier protein])[C@@H](N[Rhd sulfur-carrier protein])CSS"
"RHg" "an alkylmercury" ["RHg⁺"] null null 1 "C([R])[Hg+]"
"Rhodoquinols" "a rhodoquinol" [] null null 0 "C([R])C(\C)=C/Cc1(c(C)c(O)c(N)c(OC)c(O)1)"
"Rhodoquinones" "a rhodoquinone" [] null null 0 "C([R])C(\C)=C/Cc1(c(C)c(=O)c(N)c(OC)c(=O)1)"
"RIBITOL" "ribitol" ["meso-ribitol", "adonitol", "L-ribitol (incorrect)", "D-ribitol (incorrect)"] "C5H12O5" 152.147 0 "C(O)[C@@H](O)[C@@H](O)[C@@H](O)CO"
"RIBOFLAVIN" "riboflavin" ["vitamin B₂"] "C17H19N4O6" 375.36 -1 "Cc1(cc3(c(cc(C)1)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2(c(c(=O)[n-]c(=O)n2)n3)))"
"Ribonucleoside-Diphosphates" "a ribonucleoside diphosphate" ["a nucleoside diphosphate", "ribonucleoside diphosphate", "nucleoside diphosphate"] null null -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)1)"
"Ribonucleoside-Monophosphates" "a ribonucleoside 5'-monophosphate" ["a 5'-ribonucleotide"] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)1)"
"Ribonucleoside-Triphosphates" "a ribonucleoside triphosphate" ["an NTP"] null null -4 "C(OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)1)"
"Ribonucleosides" "a ribonucleoside" ["nucleoside"] null null 0 "C(O)[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)1)"
"Ribonucleosides-in-RNA" "a ribonucleoside within RNA" [] null null 0 null
"Ribonucleosides-in-rRNA" "a ribonucleoside within rRNA" [] null null 0 null
"Ribonucleosides-in-tRNA" "a ribonucleoside within tRNA" [] null null 0 null
"Ribonucleotides" "a ribonucleotide" [] null null -2 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](O)1)"
"Ribose" "ribose" ["Rib"] null null 0 null
"RIBOSE-15-BISPHOSPHATE" "α-D-ribose 1,5-bisphosphate" ["ribose-1,5-bisphosphate"] "C5H8O11P2" 306.059 -4 "C(OP(=O)([O-])[O-])[C@H]1(O[C@@H]([C@@H]([C@@H]1O)O)OP([O-])(=O)[O-])"
"RIBOSE-1P" "α-D-ribose-1-phosphate" ["D-ribose-1-phosphate", "α-D-ribose-1P", "α-D-ribofuranose 1-phosphate", "ribose-1-phosphate"] "C5H9O8P" 228.095 -2 "C(O)[C@H]1(O[C@H](OP([O-])(=O)[O-])[C@H](O)[C@H](O)1)"
"RIBOSE-5P" "D-ribose 5-phosphate" ["D-ribose-5-phosphoric acid", "ribose-5-phosphoric acid", "ribose-5P", "D-ribose-5-P", "ribose-5-P", "D-ribose 5'-phosphate"] "C5H9O8P" 228.095 -2 "C(=O)[C@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O"
"RIBOSE-TRIPHOSPHATE" "D-ribose 5-triphosphate" [] "C5H9O14P3" 386.039 -4 "C(OP(OP(=O)([O-])OP(=O)([O-])[O-])(=O)[O-])[C@@H]1([C@@H](O)[C@@H](O)[C@H](O)O1)"
"Ribosomal-protein-L3-L-glutamine" "a [ribosomal protein uL3]-L-glutamine" [] null null 0 "C(=O)([a ribosomal protein L3])[C@@H](N[a ribosomal protein L3])CCC(=O)N"
"Ribosomal-protein-L3-N5M-L-glutamine" "a [ribosomal protein uL3]-N⁵-methyl-L-glutamine" [] null null 0 "CNC(=O)CC[C@@H](C(=O)[a ribosomal protein L3])N[a ribosomal protein L3]"
"Ribosomal-protein-S12-3-methylthio-Asp89" "a [ribosomal protein uS12]-3-methylsulfanyl-L-aspartate⁸⁹" [] null null -1 "CSC(C(=O)[O-])[C@@H](C(=O)[a protein])N[a protein]"
"Ribosomal-protein-S12-Asp89" "a [ribosomal protein uS12] L-aspartate⁸⁹" [] null null -1 "C(=O)([a protein])[C@@H](N[a protein])CC(=O)[O-]"
"Ribulose" "ribulose" [] "C5H10O5" 150.131 0 "C(O)C(O)C(O)C(=O)CO"
"RIBULOSE-5P" "D-ribulose 5-phosphate" ["ribulose-5P", "D-ribulose-5-P", "ribulose-5-P"] "C5H9O8P" 228.095 -2 "C([C@H]([C@H](C(CO)=O)O)O)OP([O-])([O-])=O"
"Ribulose-phosphates" "L(or D)-ribulose 5-phosphate" [] "C5H9O8P" 228.095 -2 "C(C(C(C(CO)=O)O)O)OP([O-])([O-])=O"
"Rifamycins" "a rifamycin" [] null null 0 null
"RING-Ubiquitin-carrier-protein-E3-L-cys" "a [RING-type E3 ubiquitin-carrier protein]-L-cysteine" [] null null 0 "C(=O)([a RING E3 ubiquitin-carrier protein])[C@@H](N[a RING E3 ubiquitin-carrier protein])CS"
"Rings" "a ring" [] null null 0 null
"RiPPs" "a ribosomally synthesized and post-translationally modified peptide" ["a RiPP", "a ribosomal natural product"] null null 0 null
"RNA-2-3-Cyclic-Nucleotide-Phosphate" "an [oligo-ribonucleotide RNA]-2',3'-cyclo nucleotide phosphate" [] null null -3 "[C@@H]1([a nucleobase])(O[C@H](COP(O[a ribonucleic acid])(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)1)"
"RNA-21" "an N¹-methylguanine⁷⁴⁵ in 23S rRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a 23S rRNA])[C@@H](OP(=O)(O[a 23S rRNA])[O-])[C@@H](O)3)))"
"RNA-3-prime-P-cyclase-L-His-adenylate" "an [RNA 3'-phosphate cyclase]-N^τ-(5'-adenylyl)-L-histidine" ["a 5'-adenosyl [RNA 3'-phosphate cyclase]-N^τ-phosphono-L-histidine"] null null -1 "C([C@H](Cc4(ncn(P([O-])(=O)OC[C@H]1(O[C@H]([C@H](O)[C@H](O)1)n3(cnc2(c(N)ncnc23))))c4))N[an RNA 3′-terminal-phosphate cyclase])([an RNA 3′-terminal-phosphate cyclase])=O"
"RNA-3-prime-P-cyclase-L-histidine" "an [RNA 3'-phosphate cyclase]-L-histidine" [] null null 0 "C([C@H](Cc1(nc[nH]c1))N[an RNA 3′-terminal-phosphate cyclase])([an RNA 3′-terminal-phosphate cyclase])=O"
"RNA-3-prime-P-cyclase-L-lysine-guanylate" "a 5'-guanosyl [RNA 3'-phosphate cyclase]-N^τ-phosphono-L-histidine" [] null null -1 "C(=O)([an RNA 3′-terminal-phosphate cyclase])[C@@H](N[an RNA 3′-terminal-phosphate cyclase])Cc4(ncn(P([O-])(=O)OC[C@H]1(O[C@H]([C@H](O)[C@H](O)1)n3(cnc2(c(=O)[nH]c(N)nc23))))c4)"
"RNA-3-prime-phosphate-cyclase-L-lysine" "an [RNA 3'-phosphate cyclase]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[an RNA 3′-terminal-phosphate cyclase])N[an RNA 3′-terminal-phosphate cyclase]"
"RNA-Adenines" "an adenine in RNA" [] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])3)"
"RNA-Adenosines" "an adenosine in RNA" [] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])3)"
"RNA-Cytidines" "a cytidine in RNA" [] null null 0 null
"RNA-Cytosines" "a cytosine in RNA" ["a RNA cytosine"] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])2)"
"RNA-Guanines" "a guanine in RNA" [] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])3)"
"RNA-Guanosines" "a guanosine in RNA" [] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])3)"
"RNA-Holder" "a ribonucleic acid" ["RNA"] null null -3 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])1))(=O)[O-])2)"
"RNA-Ligase-L-histidine" "an [RNA ligase]-L-histidine" [] null null 0 "C([C@H](Cc1(nc[nH]c1))N[an RNA ligase])([an RNA ligase])=O"
"RNA-Ligase-L-histidine-guanylate" "an [RNA ligase]-N^τ-(5'-guanosyl-phosphono)-L-histidine" [] null null -1 "C([C@H](Cc4(ncn(P([O-])(=O)OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](O)3))c4))N[an RNA ligase])([an RNA ligase])=O"
"RNA-Ligase-L-lysine" "an [RNA ligase]-L-lysine" [] null null 1 "C([NH3+])CCC[C@@H](C(=O)[an RNA ligase])N[an RNA ligase]"
"RNA-Ligase-L-lysine-adenylate" "a [DNA ligase]-N⁶-(5'-adenylyl)-L-lysine" ["a 5'-adenosyl [RNA ligase]-N^ε-phosphono-L-lysine"] null null -1 "C(NP(OC[C@@H]3([C@H]([C@H]([C@H](n2(c1(c(c(ncn1)N)nc2)))O3)O)O))([O-])=O)CCC[C@@H](C(=O)[an RNA ligase])N[an RNA ligase]"
"RNA-Uracils" "a uracil in RNA" [] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])2)"
"RNA-Uridines" "a uridine in RNA" [] null null 0 null
"RNAs-Hypoxanthines" "a hypoxanthine in RNA" ["a RNA hypoxanthine"] null null -2 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])3)"
"Rotenoids" "a rotenone" [] null null 0 "C4([R9])(Oc1(c(c([R4])c([R3])c([R2])c([R1])1)C3(C(=O)c2(c([R5])c([R6])c([R7])c([R8])c2OC34))))"
"rRNA-Adenines" "an adenine in rRNA" ["a rRNA adenine"] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])3)"
"rRNA-Adenosines" "an adenosine in rRNA" ["a rRNA adenosine"] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])3)"
"rRNA-Containing-2-O-Methylguanosine" "a 2'-O-methylguanosine in rRNA" ["an rRNA containing 2'-O-methylguanosine"] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](COP(=O)([O-])O[a ribosomal RNA])O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))3)"
"rRNA-Cytidines" "a cytidine in rRNA" ["a rRNA cytidine"] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])2)"
"rRNA-Cytosines" "a cytosine in rRNA" ["a rRNA cytosine"] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])2)"
"rRNA-Guanines" "a guanine in rRNA" ["rRNA guanine"] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])3)"
"rRNA-Guanosines" "a guanosine in rRNA" [] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])3)"
"rRNA-Holder" "an rRNA" [] null null -3 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])1))(=O)[O-])2)"
"rRNA-Pseudouridines" "a pseudouridine in rRNA" ["rRNA containing pseudouridine", "an rRNA pseudouridine"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a ribosomal RNA])[C@@H](OP(=O)(O[a ribosomal RNA])[O-])[C@@H](O)2))"
"rRNA-Uracil" "a uracil in rRNA" [] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])2)"
"rRNA-uridines" "a uridine in rRNA" ["an rRNA uridine"] null null -2 "C(OP(=O)([O-])O[a ribosomal RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a ribosomal RNA])[O-])2)"
"RS-3-Sulfolactate" "3-sulfolactate" [] "C3H4O6S" 168.121 -2 "C(=O)([O-])C(O)CS(=O)(=O)[O-]"
"RS-Malate" "(RS)-malate" ["(RS)-malic acid", "DL-apple acid", "DL-malic acid", "hydroxysuccinic acid", "hydroxybutanedioic acid", "malic acid", "DL-malate", "malate", "2-hydroxybutanedioate"] "C4H4O5" 132.073 -2 "C(=O)([O-])CC(O)C([O-])=O"
"Rubbers" "rubber" ["natural rubber"] null null -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CC[R]CC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP([O-])(=O)OP(=O)([O-])[O-]"
"S-2-AMINOETHYL-L-CYSTEINE" "S-(2-aminoethyl)-L-cysteine" ["S-beta-aminoethyl cysteine", "S-2-aminoethyl cysteine", "gamma-thialysine", "gamma-thia-lys", "4-thia-L-lysine", "(R)-2-amino-3-(2-aminoethylthio)propanoic acid", "(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid", "L-thialysine", "4-thialysine", "S-L-aminoethyl cysteine", "γ-thialysine", "thialysine", "aminoethylcysteine", "2-aminoethylcysteine", "thiosine"] "C5H13N2O2S" 165.23 1 "C(CSC[C@@H](C([O-])=O)[NH3+])[NH3+]"
"S-2-Haloacids" "an (S)-2-halocarboxylate" ["an (S)-2-haloacid"] null null -1 "C(=O)([O-])[C@@H]([X])[R]"
"S-2-Hydroxyacids1" "an (S)-2-hydroxycarboxylate" ["an (S)-2-hydroxyacid"] null null -1 "C(=O)([O-])[C@@H](O)[R]"
"S-2-METHYLACYL-COA" "a (2S)-2-methylacyl-CoA" [] null null 0 "C[C@@H]([R])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP(O)(=O)O)[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))O)O"
"S-24-DINITROPHENYLGLUTATHIONE" "2,4-dinitrophenyl-S-glutathione" ["DNP-SG", "S-(2,4-dinitrophenyl)glutathione"] "C16H18N5O10S" 472.406 -1 "C(Sc1(ccc([N+]([O-])=O)cc([N+]([O-])=O)1))[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-3-HYDROXYACYL-N-ACYLTHIOETHANOLAMINE" "a S-3-hydroxyacyl-N-acylthioethanolamine" [] null null 0 "C([R])(O)CC(=O)SCCNC([R])=O"
"S-3-HYDROXYACYLHYDROLIPOATE" "a S-3-hydroxyacylhydrolipoate" [] null null -1 "C(S)CC(S)CCC(C(C(O)[R])=O)CC(=O)[O-]"
"S-3-HYDROXYBUTANOYL-COA" "(S)-3-hydroxybutanoyl-CoA" ["L-3-hydroxybutyryl-CoA"] "C25H38N7O18P3S" 849.593 -4 "C[C@@H](CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)O"
"S-ACETYLDIHYDROLIPOAMIDE" "S-acetyldihydrolipoamide" ["6-S-Acetyldihydrolipoamide"] "C10H19NO2S2" 249.386 0 "CC(SC(CCS)CCCCC(N)=O)=O"
"S-ACETYLPHOSPHOPANTETHEINE" "S-acetyl phosphopantetheine" ["[3-[2-(2-acetylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy- 2,2-dimethyl-propoxy]phosphonic acid"] "C13H23N2O8PS" 398.367 -2 "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)CC(C)(C)OP(=O)([O-])[O-]"
"S-ACYLGLUTATHIONE" "an S-acylglutathione" [] null null -1 "C(SC([R])=O)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE" "S-adenosyl-4-methylsulfanyl-2-oxobutanoate" ["S-adenosyl-4-methylthio-2-oxobutanoate"] "C15H19N5O6S" 397.405 0 "C[S+](C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))CCC(C(=O)[O-])=O"
"S-ADENOSYLMETHIONINAMINE" "S-adenosyl 3-(methylsulfanyl)propylamine" ["S-adenosyl-(5')-3-methylthiopropylamine", "dcSAM", "decarboxylated AdoMet", "(5-deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt", "decarboxylated SAM", "S-adenosylmethioninamine", "decarboxylated S-adenosylmethionine", "S-methyl-S-adenosyl homocysteamine", "3-amino-propyl-S-adenosine", "S-adenosyl-L-methioninamine", "S-adenosyl 3-(methylthio)propylamine"] "C14H24N6O3S" 356.442 2 "C[S+](CCC[NH3+])C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3)"
"S-ADENOSYLMETHIONINE" "S-adenosyl-L-methionine" ["(S)-S-adenosyl-L-methionine", "AdoMet", "SAM", "2-S-adenosyl-L-methionine", "S-adenosyl-methionine", "adenosylmethionine", "S-adenosylmethionine"] "C15H23N6O5S" 399.444 1 "C[S+](C[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))CC[C@@H](C(=O)[O-])[NH3+]"
"S-Alkyl-L-Cysteine-S-Oxides" "an S-alkyl-L-cysteine S-oxide" [] null null 0 "C([R])S(=O)C[C@H]([NH3+])C([O-])=O"
"S-Alkyl-L-Cysteines" "an S-alkyl-L-cysteine" [] null null 0 "C(S[R])[C@H]([NH3+])C(=O)[O-]"
"S-ALKYL-THIOSULFATE" "an S-alkyl thiosulfate" [] null null -1 "O=S([O-])(=O)S[R]"
"S-ALLANTOIN" "(S)-(+)-allantoin" ["S-allantoin"] "C4H6N4O3" 158.116 0 "C(=O)(N)N[C@H]1(NC(=O)NC(=O)1)"
"S-CAMPHOR" "(S)-camphor" ["()-bornan-2-one", "(1S)-(-)-camphor", "l-camphor", "(-)-camphor"] "C10H16O" 152.236 0 "CC1(C)([C@H]2(CC(=O)[C@@]1(C)CC2))"
"S-CARBOXYMETHYL-D-CYSTEINE" "S-carboxymethyl-D-cysteine" [] "C5H8NO4S" 178.182 -1 "C(C([O-])=O)SC[C@@H]([NH3+])C(=O)[O-]"
"S-CITRAMALATE" "(S)-citramalate" ["α-methylmalate", "(S)-2-methylmalic acid", "(3S)-citramalate", "(3S)-citramalic acid", "(3S)-α-hydroxypyrotartaric acid", "(S)-2-methylmalate", "L-citramalic acid", "L-α-hydroxypyrotartaric acid", "L-citramalate", "S-citramalic acid", "S-α-hydroxypyrotartaric acid", "L-(+)-citramalate"] "C5H6O5" 146.099 -2 "C[C@@](O)(C(=O)[O-])CC(=O)[O-]"
"S-FORMYCINYLHOMOCYSTEINE" "S-formycinylhomocysteine" [] "C14H20N6O5S" 384.409 0 "C(SCC[C@H]([NH3+])C(=O)[O-])C3(C(O)C(O)C(c1(n[nH]c2(c1ncnc(N)2)))O3)"
"S-GERANYLGERANYL-PROTEIN" "a [protein]-S-geranylgeranyl-L-cysteine" [] null null 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CSC[C@H](N[a protein])C(=O)[a protein]"
"S-glycosyl-compounds" "an S-glycosyl compound" [] null null 0 null
"S-HYDROXYMETHYLGLUTATHIONE" "S-(hydroxymethyl)glutathione" ["HMGSH", "HM-GSH", "GS-CH₂-OH", "(hydroxymethyl)glutathione"] "C11H18N3O7S" 336.339 -1 "C(NC(=O)[C@H](CSCO)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]"
"S-LACTOYL-GLUTATHIONE" "(R)-S-lactoylglutathione" ["S-D-lactoylglutathione", "D-lactoylglutathione"] "C13H20N3O8S" 378.376 -1 "C[C@@H](O)C(=O)SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-METHYL-L-CYSTEINE" "S-methyl-L-cysteine" [] "C4H9NO2S" 135.181 0 "CSC[C@@H](C([O-])=O)[NH3+]"
"S-METHYLGLUTATHIONE" "S-methylglutathione" ["γ-L-glutamyl-(S-methyl)-L-cysteinyl-glycine"] "C11H18N3O6S" 320.34 -1 "CSC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-NITROSOGLUTATHIONE" "S-nitrosoglutathione" ["GSNO"] "C10H15N4O7S" 335.311 -1 "C(SN=O)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-palmitoyl-L-cysteine-in-proteins" "a [protein]-S-palmitoyl-L-cysteine" ["an S-hexadecanoyl-L-cysteinyl-[protein]", "a palmitoyl-[protein]", "an S-palmotoyl-L-cysteinyl-[protein]", "a palmitoylated protein"] null null 0 "CCCCCCCCCCCCCCCC(=O)SC[C@@H](C([a protein])=O)N[a protein]"
"S-Secondary-Alcohols" "an (S)-secondary alcohol" [] null null 0 "C([R1])[C@H](O)C[R2]"
"S-Substituted-Glutamyl-Cysteine" "a [γ-glutamyl-L-cysteine]-S-conjugate" ["a [γ-Glu-Cys]-S-conjugate", "a [γ-glutamylcysteine]-S-conjugate"] null null -1 "C(S[R])[C@@H](C([O-])=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-Substituted-Glutathione" "a glutathione-S-conjugate" ["S-substituted glutathione", "R-S-G"] null null -1 "C(S[R])[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O"
"S-Substituted-L-Cysteines" "an L-cysteine-S-conjugate" ["a cysteine-S-conjugate", "an S-substituted-L-cysteine", "an L-cysteine conjugate"] null null 0 "C(S[R])[C@H]([NH3+])C(=O)[O-]"
"s-Triazines" "a 1,3,5-triazine" ["an s-triazine"] "C3H3N3" 81.077 0 "c1(ncncn1)"
"S-TUBERCIDINYLHOMOCYSTEINE" "S-tubercidinylhomocysteine" ["(S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-β-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine"] "C15H21N5O5S" 383.421 0 "c2(cc1(c(N)ncnc1n2[C@@H]3(O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@@H](O)3)))"
"S-ubi-E3-independent-UCP-E2-L-cysteine" "S-ubiquitinyl-[E3-independent ubiquitin-carrier protein E2]-L-cysteine" [] null null 0 "C(N[a ubiquitin])C(=O)SC[C@@H](C(=O)[an E3-independent ubiquitin-carrier-protein E2])N[an E3-independent ubiquitin-carrier-protein E2]"
"S-ubi-N-term-specific-UCP-E2-L-cysteine" "an [N-terminal E2 ubiquitin-conjugating enzyme]-S-ubiquitinyl-L-cysteine" ["an [N-terminal ubiquitin-conjugating enzyme E2]-S-ubiquitinyl-L-cysteine"] null null 0 "C(N[a ubiquitin])C(=O)SC[C@@H](C(=O)[an N-terminal E2 ubiquitin-conjugating enzyme])N[an N-terminal E2 ubiquitin-conjugating enzyme]"
"S-ubiquitinyl-E3-independent-E2-Cys" "an [(E3-independent) E2 ubiquitin-conjugating enzyme]-S-ubiquitinyl-L-cysteine" ["an [(E3-independent) ubiquitin-conjugating enzyme E2]-S-ubiquitinyl-L-cysteine"] null null 0 "C(N[a ubiquitin])C(=O)SC[C@@H](C(=O)[an (E3-independent) E2 ubiquitin-conjugating enzyme])N[an (E3-independent) E2 ubiquitin-conjugating enzyme]"
"S-ubiquitinyl-HECT-E3-UCP-L-cysteine" "a [HECT-type E3 ubiquitin transferase]-S-ubiquitinyl-L-cysteine" [] null null 0 "C(N[a ubiquitin])C(=O)SC[C@@H](C(=O)[a HECT-type E3 ubiquitin transferase])N[a HECT-type E3 ubiquitin transferase]"
"S-ubiquitinyl-UAP-E1-L-cysteine" "an [E1 ubiquitin-activating enzyme]-S-ubiquitinyl-L-cysteine" ["a [ubiquitin-activating enzyme E1]-S-ubiquitinyl-L-cysteine", "a [ubiquitin-activating E1 enzyme]-S-ubiquitinyl-L-cysteine"] null null 0 "C(N[a ubiquitin])C(=O)SC[C@@H](C(=O)[E1 ubiquitin-activating enzyme])N[E1 ubiquitin-activating enzyme]"
"S-ubiquitinyl-UCP-E2-L-cysteine" "an [E2 ubiquitin-conjugating enzyme]-S-ubiquitinyl-L-cysteine" ["an [ubiquitin-conjugating enzyme E2]-S-ubiquitinyl-L-cysteine"] null null 0 "C(N[a ubiquitin])C(=O)SC[C@@H](C(=O)[ubiquitin-conjugating enzyme E2])N[ubiquitin-conjugating enzyme E2]"
"S18-N-terminal-L-alanine" "an N-terminal L-alanyl-[bS18 protein of 30S ribosome]" [] null null 1 "C[C@@H](C(=O)[a 30S ribosomal subunit protein S18])[NH3+]"
"S2O3" "thiosulfate" ["S₂O₃", "S₂O₃^-", "HS₂O₃^-"] "HO3S2" 113.126 -1 "O=S(=O)([O-])S"
"S2O4" "dithionite" ["S₂O₄^2-", "hydrosulfite"] "O4S2" 128.118 -2 "[O-]S(=O)S(=O)[O-]"
"S5-N-terminal-L-alanine" "an N-terminal L-alanyl-[uS5 protein of 30S ribosome]" [] null null 1 "C[C@@H](C(=O)[a 30S ribosomal subunit protein S5])[NH3+]"
"Salinosporamides" "a salinosporamide" [] null null 0 null
"Salmochelins" "a salmochelin" [] null null 0 null
"Salts" "a salt" [] null null 0 null
"SAMP-activating-protein-E1-L-cys" "an [E1 SAMP-activating enzyme]-L-cysteine" ["a [SAMP-activating enzyme E1]-L-cysteine"] null null 0 "C(=O)([SAMP ubiquitin-activating enzyme])[C@@H](N[SAMP ubiquitin-activating enzyme])CS"
"SAMP-C-Terminal-adenylate" "a carboxyadenylated [SAMP] C-terminal glycine" [] null null -1 "C(N[a small archaeal modifier protein])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"SAMP-C-Terminal-Glycine" "a [SAMP] C-terminal glycine" ["a C-terminal [SAMP]-glycine"] null null -1 "C(N[a small archaeal modifier protein])C(=O)[O-]"
"SAMP-C-Terminal-thiol" "a thiocarboxylated [SAMP] C-terminal glycine" ["a [SAMP]-Gly-NH-CH₂-C(O)SH"] null null 0 "C(N[a small archaeal modifier protein])C(=O)S"
"Saponins" "a saponin" [] null null 0 null
"SARCOSINE" "sarcosine" ["N-methylglycine"] "C3H7NO2" 89.094 0 "C[NH2+]CC(=O)[O-]"
"Saturated-2-Lysophosphatidates" "a 2,3,4-saturated 2-lysophosphatidate" ["1-acyl-sn-glycerol 3-phosphate", "acyl-sn-glycerol-3P", "acyl-sn-glycerol 3-phosphate", "a 1-acyl-sn-glycero 3-phosphate", "an acyl-sn-glycerol-3P", "an acyl-sn-glycerol 3-phosphate", "a 1-acyl-sn-glycerol-3P"] null null -2 "C([R])CCC(=O)OC[C@H](COP([O-])(=O)[O-])O"
"Saturated-Fatty-Acids" "a saturated fatty acid" [] null null -1 "C(=O)([R])[O-]"
"Saturated-Fatty-Acyl-CoA" "a 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])CCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"SE-2" "selenide" ["selenide ion", "Se^-2", "selanediide", "selenide^-2"] "Se" 78.96 -2 "[Se-2]"
"Secondary-Alcohols" "a secondary alcohol" [] null null 0 "C([R1])C(O)C[R2]"
"Secondary-Amines" "a secondary amine" [] null null 1 "C([R1])[NH2+]C[R2]"
"Secondary-Amino-Compounds" "a secondary amino compound" [] null null 0 null
"SEDOHEPTULOSE" "D-sedoheptulose" ["D-glucoheptulose", "D-mannoheptulose", "L-galactoheptulose", "galacto-heptulose"] "C7H14O7" 210.183 0 "C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO"
"SELENALYSINE" "selenalysine" [] "C5H16N2O2Se" 215.154 2 "C(C[NH3+])[Se]CC([NH3+])C(O)O"
"SELENATE" "selenate" [] "O4Se" 142.958 -2 "O=[Se](=O)([O-])[O-]"
"SELENITE" "selenite" [] "O3Se" 126.958 -2 "[O-][Se](=O)[O-]"
"Selenium-Carrier-Protein-L-Cysteine" "a [selenium-carrier protein]-L-cysteine" [] null null 0 "C(=O)([a selenium-carrier protein])[C@@H](N[a selenium-carrier protein])CS"
"Selenium-Carrier-Protein-S-selanyl-L-Cysteine" "a [selenium-carrier protein]-S-selenopersulfide" ["a [selenium-carrier protein]-S-selanyl-L-cysteine"] null null 0 "C(=O)([a selenium-carrier protein])[C@@H](N[a selenium-carrier protein])CS[SeH]"
"Selenocysteine-Lyase-L-Cysteine" "a [selenocysteine lyase]-L-cysteine" [] null null 0 "C(=O)([a selenocysteine lyase])[C@@H](N[a selenocysteine lyase])CS"
"Selenocysteine-Lyase-S-selanyl-L-Cysteine" "a [selenocysteine lyase]-S-selenopersulfide" ["a [selenocysteine lyase]-S-selanyl-L-cysteine"] null null 0 "C(=O)([a selenocysteine lyase])[C@@H](N[a selenocysteine lyase])CS[SeH]"
"SELENOHOMOCYSTEINE" "seleno-L-homocysteine" ["2-amino-4-selanyl-butanoate"] "C4H9NO2Se" 182.081 0 "C(C[SeH])[C@H]([NH3+])C(=O)[O-]"
"SELENOLIPOATE" "selenolipoate" [] "C8H13O2Se2" 299.109 -1 "C(CCC(=O)[O-])C[C@@H]1(CC[Se][Se]1)"
"SELENOMETHIONINE" "L-selenomethionine" ["selenium L-methionine", "seleno-L-methionine"] "C5H11NO2Se" 196.107 0 "C[Se]CC[C@@H](C([O-])=O)[NH3+]"
"Selenomonas-ruminantium-peptidoglycan" "a mature peptidoglycan (Selenomonas ruminantium)" [] null null -2 "C[C@H](NC([C@H](O[C@@H]4([C@@H](NC(=O)C)C5(OCC([C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@@H](O[R])[C@H](O)[C@@H](NC(=O)C)1))[C@H](O[C@@H](C(=O)N[C@@H](C)C(=O)N(CCCCC[NH3+])[C@@H](C(=O)[O-])CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(N[C@H](C)C(=O)[O-])=O)C)[C@H]2NC(=O)C))[C@H](O)[C@@H](NC(=O)C)3))4)O5)))C)=O)C(=O)N(CCCCC[NH3+])[C@@H](C(=O)[O-])CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(N[C@H](C)C(=O)[O-])=O"
"SEMICARBAZIDE" "semicarbazide" ["Carbamoylhydrazine", "Aminourea", "Hydrazinecarboxamide"] "CH5N3O" 75.07 0 "C(N)(=O)NN"
"Semiquinones" "a semiquinone" ["semiquinone"] null null 0 "c1([R4])(c(O)c([R3])c([R2])c(O)c([R1])1)"
"SEPO3" "selenophosphate" ["SePO₃"] "HO3PSe" 158.94 -2 "[O-]P([O-])(O)=[Se]"
"SER" "L-serine" ["S", "serine", "L-ser"] "C3H7NO3" 105.093 0 "C(O)[C@H]([NH3+])C(=O)[O-]"
"Serines" "D-or-L-serine" ["(L) or (D)-serine"] "C3H7NO3" 105.093 0 "C(O)C([NH3+])C(=O)[O-]"
"SEROTONIN" "serotonin" ["5-HT", "hydroxytryptamine", "5-hydroxytryptamine", "3-(2-aminoethyl)-1H-indol-5-ol", "enteramine", "thrombocytin", "thrombotonin"] "C10H13N2O" 177.225 1 "C([NH3+])Cc1(c[nH]c2(ccc(O)cc12))"
"SERYL-AMP" "(L-seryl)adenylate" ["L-seryl-AMP", "L-seryl-adenylate"] "C13H19N6O9P" 434.302 0 "C(O)[C@H]([NH3+])C(=O)OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))(=O)[O-]"
"Sesquisabinene" "sesquisabinene" [] "C15H24" 204.355 0 "CC(C)=CCCC(C)C12(CCC(C(C1)2)=C)"
"Sesquiterpenes" "a sesquiterpenoid" ["a sesquiterpene"] null null 0 null
"Sesquiterpenoid-Derivatives" "a sesquiterpenoid derivative" [] null null 0 null
"Sesquiterpenols" "a sesquiterpenol" [] null null 0 null
"Sesterterpenes" "a sesterterpenoid" ["a sesterterpene"] null null 0 null
"SgcC2-3-chloro-5-hydroxy-beta-tyrosine" "(S)-3-chloro-5-hydroxy-β-tyrosyl-[SgcC2]" ["(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoyl-[peptidyl-carrier protein SgcC2]"] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](c1(cc(Cl)c(O)c(O)c1))[NH3+]"
"SgcC2-3-chloro-beta-tyrosine" "(S)-3-chloro-β-tyrosyl-[SgcC2]" ["(3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)propanoyl-[peptidyl-carrier protein SgcC2]"] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](c1(cc(Cl)c(O)cc1))[NH3+]"
"SgcC2-beta-tyrosine" "(S)-β-tyrosyl-[SgcC2]" [] null null 0 "CC(C)(COP(=O)([O-])OC[C@H](N[a peptidyl-carrier protein])C(=O)[a peptidyl-carrier protein])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](c1(ccc(O)cc1))[NH3+]"
"SH-Compounds" "a -SH Compound" [] null null 0 null
"SHIKIMATE" "shikimate" ["shikimic acid", "(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate"] "C7H9O5" 173.145 -1 "C1(/[C@@H](O)[C@@H](O)[C@@H](CC(/C(=O)[O-])=1)O)"
"SHIKIMATE-5P" "shikimate 3-phosphate" ["shikimate 5-phosphate", "shikimate-5-P", "3-phosphoshikimate", "shikimate-3-P"] "C7H8O8P" 251.109 -3 "C(=O)([O-])C1(\C[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])/C=1)"
"Short-Alpha-14-Glucans" "a short 1,4-α-D-glucan" [] null null 0 "[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))))"
"Short-Chain-2-Enoyl-CoAs" "a short-chain 2-enoyl-CoA" ["a short-chain Δ²-enoyl-CoA", "a short-chain 2,3-dehydroacyl-CoA"] null null -4 "C([R])\C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Short-Chain-2-Methyl-Fatty-Acids" "a short-chain 2-methyl-branched fatty acid" [] null null -1 "C([R])CC(C)C(=O)[O-]"
"Short-Chain-234-Saturated-acyl-CoAs" "a short-chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])CCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Short-Chain-234-Saturated-Fatty-Acids" "a short-chain 2,3,4-saturated fatty acid" [] null null -1 "C([R])CCC([O-])=O"
"Short-Chain-3-Hydroxy-Fatty-Acyl-CoAs" "a short-chain 3-hydroxy fatty acyl-CoA" [] null null -4 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[R])COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Short-Chain-3-Oxo-fatty-Acids" "a short-chain 3-oxo-fatty acid" [] null null -1 "C(=O)([R])CC([O-])=O"
"Short-Chain-3R-Hydroxyacyl-CoAs" "a short-chain (3R)-3-hydroxyacyl-CoA" [] null null 0 null
"Short-Chain-3S-Hydroxyacyl-CoAs" "a short-chain (3S)-3-hydroxyacyl-CoA" [] null null -4 "C([R])[C@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Short-Chain-Acyl-CoAs" "a short-chain fatty acyl-CoA" [] null null -4 "C([R])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Short-Chain-Alcohols" "a short-chain fatty alcohol" [] null null 0 "C([R])CCO"
"Short-Chain-Aldehydes" "a short-chain fatty aldehyde" ["a short-chain aldehyde"] null null 0 "C([R])CCCC=O"
"Short-Chain-Alkanes" "a short-chain alkane" [] null null 0 "C[R]"
"Short-Chain-Carboxylates" "a short-chain carboxylate" [] null null -1 "C([O-])(=O)[R]"
"Short-chain-fatty-acids" "a short chain fatty acid" ["SCFA", "a volatile fatty acid", "VFA"] null null -1 "C([R])CC([O-])=O"
"Short-Chain-oxoacyl-CoAs" "a short-chain 3-oxoacyl-CoA" [] null null 0 null
"Short-Chain-Primary-Alcohols" "a short-chain primary alcohol" [] null null 0 "C(O)[R]"
"Short-Chain-Trans-23-Dehydroacyl-CoA" "a short-chain (2E)-2-enoyl-CoA" ["a short-chain trans-2,3-didehydroacyl-CoA", "a short-chain trans-2-enoyl-CoA", "a short-chain trans-Δ²-enoyl-CoA", "a short-chain trans-didehydroacyl-CoA", "a short-chain trans-2,3-dehydroacyl-CoA"] null null -4 "C([R])/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Short-glucans" "a short glucan" [] null null 0 null
"Short-Heparan-Fragments" "short heparan sulfate fragments" [] null null -2 "CC(=O)N[C@H]1([C@H](O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]1O)O[C@H]2([C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O2)O[R1])O)OS(=O)(=O)[O-]))O[R2])"
"Short-Mannan" "a β-(1,4)-mannan oligosaccharide" ["a (1→4)-β-D-mannooligosaccharide", "a short β-(1,4)-mannoglycan", "a short β-(1,4)-mannan"] null null 0 "C(O)[C@H]1(O[C@H]([C@@H](O)[C@@H](O)[C@H](O[R1])1)O[C@@H]4([C@@H](CO)O[C@@H](O[C@@H]3([C@@H](CO)O[C@@H](O[C@@H]2([C@@H](CO)O[C@@H](O[R2])[C@@H](O)[C@@H](O)2))[C@@H](O)[C@@H](O)3))[C@@H](O)[C@@H](O)4))"
"Short-OH-Long-FA-Esters" "a short-chain-alcohol—long-chain fatty acid ester" [] null null 0 "C(OC(=O)[R])[R]"
"sialyl-28-sialyl-glycoside" "an N-α-D-acetylneuraminate-(2→8)-N-acetyl-α-D-neuraminate-glycoside" ["an α-N-acetylneuraminate-(2→8)-α-N-acetylneuraminate-glycoside"] null null -2 "CC(=O)N[C@@H]2([C@@H](O)C[C@](O[R])(C(=O)[O-])O[C@@H]([C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@@H](CO)O)O1)(C(=O)[O-]))2)"
"Sialyl-Tn-Antigen" "a sialyl-Tn antigen" ["an sTn antigen", "an N-acetyl-α-neuraminyl-(2→6)-N-acetyl-α-D-galactosalaminyl-[glycoprotein]"] null null -1 "CC(=O)N[C@@H]2([C@H](C[C@](OC[C@@H]1([C@H](O)[C@H](O)[C@@H](NC(C)=O)[C@H](O1)OC([R])[C@@H](C(=O)[a protein])N[a protein]))(C([O-])=O)O[C@H]2[C@H](O)[C@H](O)CO)O)"
"Sialyloligosaccharides" "a sialyloligosaccharide" [] null null -1 "CC(=O)N[C@@H]1([C@@H](O)CC(O[R])(C([O-])=O)O[C@@H]([C@H](O)[C@H](O)CO)1)"
"signal-peptide" "a signal peptide" [] null null 0 null
"Simple-Groups" "a simple group" [] null null 0 null
"SINEFUNGIN" "sinefungin" [] "C15H24N7O5" 382.398 1 "c1(nc2(c(c(n1)N)ncn2C3([C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)[O-])[NH3+])[NH3+])O)O)))"
"SIROHEME" "siroheme" [] "C42H36N4O16Fe" 908.611 -8 "C[C@]3(CC(=O)[O-])([C@H](CCC(=O)[O-])C8(\[N+]4(\[Fe-2]16([N+]5(\C(/C(\CCC([O-])=O)=C(CC(=O)[O-])\C(/C=C2([C@@](C)(CC(=O)[O-])[C@H](CCC(=O)[O-])C(\N12)=C\C/3=4))=5)=C/c7(c(CCC(=O)[O-])c(CC([O-])=O)c(n67)\C=8))))))"
"SIROHYDROCHLORIN" "sirohydrochlorin" ["Precorrin"] "C42H38N4O16" 854.779 -8 "C[C@@]1(CC(=O)[O-])(C3(\NC(/[C@@H](CCC(=O)[O-])1)=C/C2(/C(\CC(=O)[O-])=C(CCC(=O)[O-])\C(\N=2)=C\c5([nH]c(\C=C4([C@@](C)(CC(=O)[O-])[C@H](CCC(=O)[O-])C(\C=3)=N4))c(CC(=O)[O-])c(CCC(=O)[O-])5))))"
"sLea-Antigen" "a sialyl-Lewis a epitope" ["an sLe^a antigen", "αNeuNAc-(2→3)-βGal-(1→3)-[αFuc-(1→4]-βGlcNAc-[protein]", "a histo-blood group sialyl Lewis a epitope"] null null -1 "C[C@@H]4(O[C@@H](O[C@@H]3([C@@H](CO)O[C@H]([C@H](NC(C)=O)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@]1(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO))[C@@H](O)2))3)O[R]))[C@H]([C@@H]([C@@H]4O)O)O)"
"sLex-Antigen" "a sialyl-Lewis x epitope" ["an sLe^x antigen", "αNeuNAc-(2→3)-βGal-(1→4)-[αFuc-(1→3]-βGlcNAc-[protein]", "a sialyl Lewis x antigen", "a histo-blood group sialyl Lewis x antigen"] null null -1 "C[C@@H]4(O[C@@H](O[C@@H]3([C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@]1(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO))[C@@H](O)2))3)O[R]))[C@H]([C@@H]([C@@H]4O)O)O)"
"Smooth-Form-LPS" "a smooth-form lipopolysaccharide" ["smooth-form LPS", "(S)-form LPS"] null null 0 null
"SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL" "an sn-3-D-galactosyl-sn-2-acylglycerol" ["a monogalactosyl-monoacylglycerol"] null null 0 "C(O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@@H](CO)OC(=O)[R]"
"SN-GLYCEROL-1-PHOSPHATE" "sn-glycerol 1-phosphate" ["D-glycerol 3-phosphate", "L-glycerol 1-phosphate"] "C3H7O6P" 170.058 -2 "C(OP([O-])(=O)[O-])[C@@H](O)CO"
"snRNA-Adenines" "an adenine in snRNA" ["an snRNA adenine"] null null -2 "C(OP(=O)([O-])O[a small nuclear RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a small nuclear RNA])[O-])3)"
"SO3" "sulfite" ["SO₃", "SO₃^-2"] "O3S" 80.058 -2 "[O-]S([O-])=O"
"Soluble-Heteroglycans" "a plant soluble heteroglycan" ["SHG"] null null 0 null
"Soluble-Heteroglycans-LI" "SHG_LI" ["a soluble heteroglycan fraction LI (plants)", "a soluble heteroglycan LI"] null null 0 null
"Sophorosyloxy-FAs-O-6-Acet" "a sophorosyloxyfatty acid O(6'')-acetate" [] null null 0 null
"Sophorosyloxy-FAs-O-6-Diacet" "a sophorosyloxyfatty acid 6',6''-diacetate" [] null null 0 null
"Sophorosyloxy-Fatty-Acids" "a sophorosyloxyfatty acid" [] null null 0 null
"SORBITOL" "D-sorbitol" ["L-gulitol", "D-glucitol", "iso-sorbide", "(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol"] "C6H14O6" 182.173 0 "C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O"
"SORBOSE" "sorbose" [] null null 0 null
"Sorbose-phosphates" "sorbose 1-phosphate" [] null null 0 null
"SoxY-S-Thiocysteine" "a [SoxY protein]-S-sulfanyl-L-cysteine" ["a [SoxY protein]-S-thiocysteine"] null null 0 "C(=O)([[a SoxY protein]])[C@@H](N[[a SoxY protein]])CSS"
"SoxY-Systeine-Sulfinate" "[a SoxY protein]-S-sulfinyl-L-cysteine" [] null null -1 "C(=O)([[a SoxY protein]])[C@@H](N[[a SoxY protein]])CSS(=O)[O-]"
"SoxY-Thiocysteine-Sulfate" "a [SoxY protein]-S-sulfosulfanyl-L-cysteine" [] null null -1 "C(=O)([[a SoxY protein]])[C@H](CSSS([O-])(=O)=O)N[[a SoxY protein]]"
"SoxZY-L-Cysteine" "a [SoxY protein]-L-cysteine" [] null null 0 "C(=O)([[a SoxY protein]])[C@@H](N[[a SoxY protein]])CS"
"Soyasapogenol-B-glycosides" "a soyasapogenol B glycoside" [] null null 0 null
"Soyasapogenol-B-Monoglucosides" "a soyasapogenol B monoglucoside" [] null null 0 null
"Soyasapogenol-B-Monoglucuronides" "a soyasapogenol B monoglucuronide" [] null null 0 null
"Soyasapogenol-E-Monoglucosides" "a soyasapogenol E monoglucoside" [] null null 0 null
"Soyasapogenols" "a soyasapogenol" [] null null 0 "C[C@@]4(CC5(C2(\[C@]([C@@]1(CCC3([C@]([C@H](CC[C@](C1C\C=2)3C)O)(CO)C))C)(CC[C@@]([C@@H]([C@H]([R1])4)[R2])5C)C)))C"
"Soyasaponins" "a soyasaponin" [] null null 0 null
"SPERMIDINE" "spermidine" ["N-(3-aminopropyl)butane-1,4-diamine"] "C7H22N3" 148.271 3 "C([NH3+])CC[NH2+]CCCC[NH3+]"
"SPERMINE" "spermine" ["gerontine", "musculamine", "neuridine", "diaminopropyl-tetramethylenediamine"] "C10H30N4" 206.374 4 "C(CCC[NH2+]CCC[NH3+])[NH2+]CCC[NH3+]"
"Sphing-4-8-10-trienine-ceramides" "a (4E,8E,10E)-sphinga-4,8,10-trienine ceramide" [] null null 0 "CCCCCCC/C=C/C=C/CC/C=C/[C@H]([C@@H](NC(=O)[R])CO)O"
"Sphing-8-enine-ceramides" "a sphing-8-enine-ceramide" [] null null 0 "CCCCCCCCC/C=C/CCCC[C@@H](O)[C@@H](NC(=O)[R])CO"
"Sphing-8E-enine-ceramides" "a sphing-8(E)-enine-ceramide" [] null null 0 "CCCCCCCCC/C=C/CCCC[C@@H](O)[C@@H](NC(=O)[R])CO"
"Sphing-8Z-enine-ceramides" "a sphing-8(Z)-enine-ceramide" [] null null 0 "CCCCCCCCC\C=C/CCCC[C@@H](O)[C@@H](NC(=O)[R])CO"
"Sphinga-4-8-dienine-18-O-Ceramides" "an N-(stearoyl)-sphinga-4,8-dienine" ["an octadecanoyl-4,8-sphingadienine", "a 4,8-sphingadienine-stearic acid", "an N-octadecanoyl-4,8-sphingadienine", "a 4,8-sphingadienine-octadecanoate", "a 4,8-sphingadienine-octadecanoic acid", "a 4,8-sphingadienine-18:0", "a sphinga-4,8-dienine-18:0-ceramide", "a 4,8-sphingadienine-18:0, ceramide", "an N-(octadecanoyl)-sphinga-4,8-dienine"] "C36H69NO3" 563.946 0 "CCCCCCCCCCCCCCCCCC(N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)=O"
"Sphinga-4-8-dienine-Ceramides" "a (4E)-4-sphinga-4,8-dienine ceramide" ["a 4,8-sphingadienine ceramide", "a sphinga-4,8-dienine ceramide"] null null 0 "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](NC(=O)[R])CO"
"Sphinga-4E-8E-dienine-Ceramides" "a (4E,8E)-sphinga-4,8-dienine ceramide" [] null null 0 "CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](NC(=O)[R])CO"
"Sphinga-4E-8Z-dienine-Ceramides" "a (4E,8Z)-4-sphinga-4,8-dienine ceramide" [] null null 0 "CCCCCCCCC\C=C/CC/C=C/[C@@H](O)[C@@H](NC(=O)[R])CO"
"Sphingoid-1-phosphates" "a sphingoid 1-phosphate" ["a long chain base 1-phosphate", "a LCB-P"] null null -1 "[C@H](O)([R])[C@@H]([NH3+])COP([O-])(=O)[O-]"
"Sphingoids" "a sphingoid base" ["a sphingolipid long chain base", "LCB"] null null 1 "[C@H](O)([R])[C@@H]([NH3+])CO"
"SPHINGOLIPIDS" "a sphingolipid" [] null null 0 null
"Sphingomyelins" "a sphingomyelin" [] null null 0 "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)[R2])[C@H](O)[R1]"
"SQNYPIVQ-Cleavage-Sites" "an authentic SQNY-PIVQ cleavage site" [] null null 0 null
"SS-DIMETHYL-BETA-PROPIOTHETIN" "dimethylsulfoniopropanoate" ["S,S-dimethyl-β-propiothetin", "DMPT", "dimethylpropiothetin", "S-dimethylsulfonium propionic acid", "dimethylsulfoniopropionate", "3-(dimethylsulfaniumyl)propanoate"] "C5H10O2S" 134.193 0 "C[S+](C)CCC(=O)[O-]"
"SS-Oligodeoxyribonucleotides" "a single-stranded oligodeoxyribonucleotide" [] null null -3 "C(OP(O[C@H]2(C[C@H]([a nucleobase])O[C@H](COP(O[C@H]1(C[C@H]([a nucleobase])O[C@H](COP(O[R1])([O-])=O)1))([O-])=O)2))([O-])=O)[C@H]3(O[C@@H]([a nucleobase])C[C@H](O[R2])3)"
"SS-Oligoribonucleotides" "a single-stranded oligoribonucleotide" [] null null -3 "C(OP([O-])(O[a ribonucleic acid])=O)[C@H]3(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(OC[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP([O-])(OC[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(O)(O[a ribonucleic acid])=O)1))=O)2))([O-])=O)3)"
"ssDNA-Holder" "a single-stranded DNA" ["a ssDNA"] null null -4 "C(OP(=O)([O-])O[a deoxyribonucleic acid])[C@H]3(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]2(O[C@@H]([a nucleobase])C[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])C[C@H](OP(O[a deoxyribonucleic acid])(=O)[O-])1))(=O)[O-])2))(=O)[O-])3)"
"Stabilized-RecA-Filament-DNA-Complex" "a stabilized RecA filament-DNA complex" [] null null 0 null
"Starch" "starch" [] null null 0 null
"STEARIC_ACID" "stearate" ["octadecanoate", "stearic acid", "octadecanoic acid", "n-C18:0"] "C18H35O2" 283.473 -1 "CCCCCCCCCCCCCCCCCC(=O)[O-]"
"STEAROYL-COA" "stearoyl-CoA" ["n-C18:0CoA", "stearyl-CoA", "stearyl coenzyme A", "octadecanoyl-CoA"] "C39H66N7O17P3S" 1029.968 -4 "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1([C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O1)n3(cnc2(c(N)ncnc23))))=O"
"Stearoyl-lipid" "a [glycerolipid]-stearate" [] null null 0 "CCCCCCCCCCCCCCCCCC([a glycerolipid])=O"
"Steroid-Acids" "a steroid acid" [] null null 0 null
"Steroid-Hormones" "a steroid hormone" [] null null 0 null
"STEROID-O-SULFATE" "a steroid sulfate" [] "C18H23O4S" 335.437 -1 "CC24(CCCC(C3(CCc1(cc(ccc1C(CC2)3)OS(=O)(=O)[O-])))4)"
"Steroidal-Estrogens" "a steroidal estrogen" [] null null 0 null
"Steroids" "a steroid" [] null null 0 "CC34(CCC2(C(CCC1(CCCCC(C)12))C(CCC([R])3)4))"
"Sterols" "a sterol" [] null null 0 "CC34(CCC2(C(CCC1(CC(O)CCC(C)12))C(CCC([R])3)4))"
"STERONE-RING" "sterone-ring" [] "C17H28" 232.408 0 "C3(CCC2(C4(CCC1(CCCC1C(CCC2C3)4))))"
"Steryl-Esters" "a steryl-ester" ["a steroid ester", "a sterol ester"] null null 0 "CC34(CCC2(C(CCC1(CC(CCC(C)12)OC(=O)[R]))C(CCC([R])3)4))"
"Stilbenoids" "a stilbenoid" [] null null 0 null
"Straight-Chain-234-Sat-FA" "a straight chain 2,3,4-saturated fatty acid" [] null null -1 "C([R])CCC([O-])=O"
"Straight-Chain-234-Sat-FA-CoA" "a straight chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C([R])CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Straight-Chain-234-Sat-FALD" "a straight chain 2,3,4-saturated fatty aldehyde" [] null null 0 "C([R])CC=O"
"STREPTOMYCIN" "streptomycin" [] "C21H42N7O12" 584.602 3 "C[C@@H]3(O[C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@H](NC(N)=[NH2+])1))[C@H](O[C@@H]2(O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]([NH2+]C)2))[C@@](O)(C=O)3)"
"Strigolactones" "a strigolactone" [] null null 0 null
"Structural-Polysaccharides" "a structural polysaccharide" [] null null 0 null
"SUC" "succinate" ["succinic acid", "suc", "succ", "butanedioic acid", "ethylenesuccinic acid"] "C4H4O4" 116.073 -2 "C(C([O-])=O)CC([O-])=O"
"SUC-COA" "succinyl-CoA" ["succ-coenzyme-A", "succ-S-coenzyme-A", "succinyl-S-coenzyme-A", "succ-S-CoA", "succinylcoenzyme-A", "succ-CoA", "suc-CoA", "succinyl-S-CoA", "succinyl-coenzyme A"] "C25H35N7O19P3S" 862.568 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-])COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"SUCC-S-ALD" "succinate semialdehyde" ["succinyl semialdehyde", "succ-S-ald", "succinic semialdehyde"] "C4H5O3" 101.082 -1 "C(C=O)CC(=O)[O-]"
"SUCCINYL-OH-CYCLOHEXADIENE-COOH" "(1S,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate" ["2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate", "SHCHC", "(1S,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate"] "C11H10O6" 238.196 -2 "C1(\C=C([C@H](C(=O)[O-])[C@H](O)\C=1)\C(=O)CCC(=O)[O-])"
"SUCROSE" "sucrose" ["saccharose", "Glc(α1->2β)Fru", "β-D-fructofuranosyl-(2↔1)-α-D-glucopyranoside", "β-D-Fruf-(2→1)-α-D-Glcp", "1-α-D-Glucopyranosyl-2-β-D-fructofuranoside", "α-D-Glc-(1->2)-β-D-Fru"] "C12H22O11" 342.299 0 "C(O)[C@H]2(O[C@H](O[C@]1(CO)(O[C@H](CO)[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"SUCROSE-6P" "sucrose 6^F-phosphate" ["sucrose-6F-P", "6-O-phosphonato-β-D-fructofuranosyl α-D-glucopyranoside"] "C12H21O14P" 420.263 -2 "C(O)[C@H]2(O[C@H](O[C@]1(CO)(O[C@H](COP([O-])(=O)[O-])[C@@H](O)[C@H](O)1))[C@H](O)[C@@H](O)[C@H](O)2)"
"SufB-L-cysteine" "a [SufB Fe-S cluster scaffold protein]-L-cysteine" [] null null 0 "C(=O)([a SufB Fe-S cluster scaffold protein])[C@@H](N[a SufB Fe-S cluster scaffold protein])CS"
"SufB-L-cysteine-Persulfide" "a [SufB Fe-S cluster scaffold protein]-S-sulfanyl-L-cysteine" ["a [SufB Fe-S cluster scaffold protein] persulfide"] null null 0 "C(=O)([a SufB Fe-S cluster scaffold protein])[C@@H](N[a SufB Fe-S cluster scaffold protein])CSS"
"SufE-L-cysteine" "a [SufE sulfur-carrier protein]-L-cysteine" [] null null 0 "C(=O)([a SufE sulfur-carrier protein])[C@@H](N[a SufE sulfur-carrier protein])CS"
"SufE-L-cysteine-Persulfide" "a [SufE sulfur-carrier protein]-S-sulfanyl-L-cysteine" ["a [SufE sulfur-carrier protein] persulfide"] null null 0 "C(=O)([a SufE sulfur-carrier protein])[C@@H](N[a SufE sulfur-carrier protein])CSS"
"SufS-L-cysteine" "a [SufS]-L-cysteine" [] null null 0 "C(=O)([a SufS L-cysteine desulfurase])[C@@H](N[a SufS L-cysteine desulfurase])CS"
"SufS-L-cysteine-Persulfide" "a [SufS L-cysteine desulfurase]-S-sulfanyl-L-cysteine" ["a [SufS L-cysteine desulfurase] persulfide"] null null 0 "C(=O)([a SufS L-cysteine desulfurase])[C@@H](N[a SufS L-cysteine desulfurase])CSS"
"Sugar" "a sugar" [] null null 0 null
"Sugar-1-Phosphate" "a sugar 1-phosphate" [] null null -2 "[O-]P(=O)(O[R1])[O-]"
"SUGAR-5-PHOSPHATES" "a sugar 5-phosphate" [] null null 0 null
"SUGAR-6-PHOSPHATES" "a sugar 6-phosphate" [] null null 0 null
"Sugar-alcohols" "an alditol" ["a glycitol", "a sugar alcohol", "a polyalcohol", "a polyhydric alcohol"] null null 0 "C(O)C(O)[R]"
"Sugar-bisphosphates" "a sugar bisphosphate" [] null null 0 null
"Sugar-Group" "a sugar" [] null null 0 null
"Sugar-Phosphate" "a sugar phosphate" ["a phospho sugar"] null null 0 null
"Sugar-Phosphate-Derivatives" "a sugar phosphate derivative" [] null null 0 null
"Sulfamates" "a sulfamate" [] null null -1 "C([R])NS([O-])(=O)=O"
"Sulfatase-L-cysteine" "a [sulfatase]-L-cysteine" [] null null 0 "C(=O)([a sulfatase])[C@@H](N[a sulfatase])CS"
"Sulfatase-L-Serine" "a [sulfatase] L-serine" [] null null 0 "C(=O)([a sulfatase])[C@@H](N[a sulfatase])CO"
"SULFATE" "sulfate" ["sulfuric acid", "H2SO4", "sulphate", "SO₄^-2", "SO₄^2-", "SO₄^--"] "O4S" 96.058 -2 "O=S(=O)([O-])[O-]"
"Sulfated-Polysaccharides" "a sulfated polysaccharide" [] null null 0 null
"Sulfhydryl-Groups" "a sulfhydryl group" ["mercapto group", "thiol group"] null null 0 "S[R]"
"Sulfhydryl-Reagents" "a sulfhydryl reagent" [] null null 0 null
"Sulfhydryls" "R'C(R)SH" ["a sulfhydryls"] null null 0 "C([R2])([R1])S"
"Sulfines" "a sulfine" [] null null 0 "C([R])=[S+][O-]"
"SULFO-CYSTEINE" "S-sulfo-L-cysteine" ["S-sulfocysteine"] "C3H6NO5S2" 200.204 -1 "C([C@H]([NH3+])C(=O)[O-])SS([O-])(=O)=O"
"Sulfolipids" "a sulfolipid" [] null null 0 null
"Sulfonamides" "a sulfonamide" [] null null 0 "N([R2])([R3])S(=O)(=O)[R1]"
"SULFONATES" "a sulfonate" ["an organosulfonate", "a sulfonic acid"] null null -1 "O=S([R])(=O)[O-]"
"Sulfones" "a sulfone" [] null null 0 "O=S([R1])([R2])=O"
"SULFOQUINOVOSYLDIACYLGLYCEROL" "a 1,2-diacyl-3-(6-sulfo-α-D-quinovosyl)-sn-glycerol" ["a 6-sulfo-α-D-quinovosyl diacylglycerol", "SQDG"] null null -1 "C(OC(=O)[R1])[C@@H](OC(=O)[R2])CO[C@@H]1([C@H](O)[C@H]([C@H](O)[C@@H](CS(=O)(=O)[O-])O1)O)"
"Sulfur-Containing-Carboxylates" "a sulfur-containing carboxylate" ["S-containing carboxylic acid", "S-containing carboxylic acids", "sulfur-containing carboxylic acids"] null null 0 null
"SULFUR-DIOXIDE" "sulfur dioxide" ["SO2", "sulphur dioxide"] "O2S" 64.059 0 "O=S=O"
"Sulfur-Molecular-Entities" "a sulfur molecular entity" [] null null 0 null
"SUPER-OXIDE" "superoxide" ["superoxide anion", "peroxide radical"] "O2" 31.999 -1 "[O-]O"
"Syringyl-Monolignols" "a syringyl-type monolignol" [] null null 0 "COc1(cc([R])cc(OC)c(O)1)"
"T2-C4-DECADIENYL-COA" "(2E,4Z)-deca-2,4-dienoyl-CoA" ["trans-Δ², cis-Δ⁴-decadienoyl-CoA"] "C31H46N7O17P3S" 913.722 -4 "CCCCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"T2-DECENOYL-COA" "(2E)-dec-2-enoyl-CoA" ["2E-decenoyl-CoA", "2-trans-decenoyl-CoA", "trans-Δ²-decenoyl-CoA", "trans-dec-2-enoyl-CoA"] "C31H48N7O17P3S" 915.738 -4 "CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"TAG-18-2-32-0s" "a TAG(18:2/32:0)" ["an 18:2/32:0-TAG", "a triacylglyceride(18:2/32:0)", "a TAG(50:2)"] null null 0 "C([C@H](OC([R2])=O)COC(=O)[R1])OC([R3])=O"
"TAG-18-2-32-1s" "a TAG(18:2/32:1)" ["an 18:2/32:1-TAG", "a triacylglyceride(18:2/32:1)", "a TAG(50:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-32-2s" "a TAG(18:2/32:2)" ["an 18:2/32:2-TAG", "a triacylglyceride(18:2/32:2)", "a TAG(50:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-34-0s" "a TAG(18:2/34:0)" ["an 18:2/34:0-TAG", "a triacylglyceride(18:2/34:0)", "a TAG(52:2)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-34-1s" "a TAG(18:2/34:1)" ["an 18:2/34:1-TAG", "a triacylglyceride(18:2/34:1)", "a TAG(52:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-34-2s" "a TAG(18:2/34:2)" ["an 18:2/34:2-TAG", "a triacylglyceride(18:2/34:2)", "a TAG(52:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-34-3s" "a TAG(18:2/34:3)" ["an 18:2/34:3-TAG", "a triacylglyceride(18:2/34:3)", "a TAG(52:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-34-4s" "a TAG(18:2/34:4)" ["an 18:2/34:4-TAG", "a triacylglyceride(18:2/34:4)", "a TAG(52:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-0s" "a TAG(18:2/36:0)" ["an 18:2/36:0-TAG", "a triacylglyceride(18:2/36:0)", "a TAG(54:2)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-1s" "a TAG(18:2/36:1)" ["an 18:2/36:1-TAG", "a triacylglyceride(18:2/36:1)", "a TAG(54:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-2s" "a TAG(18:2/36:2)" ["an 18:2/36:2-TAG", "a triacylglyceride(18:2/36:2)", "a TAG(54:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-3s" "a TAG(18:2/36:3)" ["an 18:2/36:3-TAG", "a triacylglyceride(18:2/36:3)", "a TAG(54:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-4s" "a TAG(18:2/36:4)" ["an 18:2/36:4-TAG", "a triacylglyceride(18:2/36:4)", "a TAG(54:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-5s" "a TAG(18:2/36:5)" ["an 18:2/36:5-TAG", "a triacylglyceride(18:2/36:5)", "a TAG(54:7)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-36-6s" "a TAG(18:2/36:6)" ["an 18:2/36:6-TAG", "a triacylglyceride(18:2/36:6)", "a TAG(54:8)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-38-0s" "a TAG(18:2/38:0)" ["an 18:2/38:0-TAG", "a triacylglyceride(18:2/38:0)", "a TAG(56:2)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-38-1s" "a TAG(18:2/38:1)" ["an 18:2/38:1-TAG", "a triacylglyceride(18:2/38:1)", "a TAG(56:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-38-2s" "a TAG(18:2/38:2)" ["an 18:2/38:2-TAG", "a triacylglyceride(18:2/38:2)", "a TAG(56:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-38-3s" "a TAG(18:2/38:3)" ["an 18:2/38:3-TAG", "a triacylglyceride(18:2/38:3)", "a TAG(56:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-38-5s" "a TAG(18:2/38:5)" ["an 18:2/38:5-TAG", "a triacylglyceride(18:2/38:5)", "a TAG(56:7)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-40-0s" "a TAG(18:2/40:0)" ["an 18:2/40:0-TAG", "a triacylglyceride(18:2/40:0)", "a TAG(58:2)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-40-1s" "a TAG(18:2/40:1)" ["an 18:2/40:1-TAG", "a triacylglyceride(18:2/40:1)", "a TAG(58:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-40-2s" "a TAG(18:2/40:2)" ["an 18:2/40:2-TAG", "a triacylglyceride(18:2/40:2)", "a TAG(58:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-40-3s" "a TAG(18:2/40:3)" ["an 18:2/40:3-TAG", "a triacylglyceride(18:2/40:3)", "a TAG(58:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-2-40-4s" "a TAG(18:2/40:4)" ["an 18:2/40:4-TAG", "a triacylglyceride(18:2/40:4)", "a TAG(58:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-32-0s" "a TAG(18:3/32:0)" ["an 18:3/32:0-TAG", "a triacylglyceride(18:3/32:0)", "a TAG(50:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-32-1s" "a TAG(18:3/32:1)" ["an 18:3/32:1-TAG", "a triacylglyceride(18:3/32:1)", "a TAG(50:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-32-2s" "a TAG(18:3/32:2)" ["an 18:3/32:2-TAG", "a triacylglyceride(18:3/32:2)", "a TAG(50:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-34-0s" "a TAG(18:3/34:0)" ["an 18:3/34:0-TAG", "a triacylglyceride(18:3/34:0)", "a TAG(52:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-34-1" "a TAG(18:3/34:1)" ["an 18:3/34:1-TAG", "a triacylglyceride(18:3/34:1)", "a TAG(52:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-34-2s" "a TAG(18:3/34:2)" ["an 18:3/34:2-TAG", "a triacylglyceride(18:3/34:2)", "a TAG(52:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-34-3s" "a TAG(18:3/34:3)" ["an 18:3/34:3-TAG", "a triacylglyceride(18:3/34:3)", "a TAG(52:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-36-0s" "a TAG(18:3/36:0)" ["an 18:3/36:0-TAG", "a triacylglyceride(18:3/36:0)", "a TAG(54:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-36-1s" "a TAG(18:3/36:1)" ["an 18:3/36:1-TAG", "a triacylglyceride(18:3/36:1)", "a TAG(54:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-36-3s" "a TAG(18:3/36:3)" ["an 18:3/36:3-TAG", "a triacylglyceride(18:3/36:3)", "a TAG(54:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-36-4s" "a TAG(18:3/36:4)" ["an 18:3/36:4-TAG", "a triacylglyceride(18:3/36:4)", "a TAG(54:7)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-36-5s" "a TAG(18:3/36:5)" ["an 18:3/36:5-TAG", "a triacylglyceride(18:3/36:5)", "a TAG(54:8)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-36-6s" "a TAG(18:3/36:6)" ["an 18:3/36:6-TAG", "a triacylglyceride(18:3/36:6)", "a TAG(54:9)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-38-0s" "a TAG(18:3/38:0)" ["an 18:3/38:0-TAG", "a triacylglyceride(18:3/38:0)", "a TAG(56:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-38-1s" "a TAG(18:3/38:1)" ["an 18:3/38:1-TAG", "a triacylglyceride(18:3/38:1)", "a TAG(56:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-38-2s" "a TAG(18:3/38:2)" ["an 18:3/38:2-TAG", "a triacylglyceride(18:3/38:2)", "a TAG(56:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-38-3s" "a TAG(18:3/38:3)" ["an 18:3/38:3-TAG", "a triacylglyceride(18:3/38:3)", "a TAG(56:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-38-4s" "a TAG(18:3/38:4)" ["an 18:3/38:4-TAG", "a triacylglyceride(18:3/38:4)", "a TAG(56:7)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-38-5s" "a TAG(18:3/38:5)" ["an 18:3/38:5-TAG", "a triacylglyceride(18:3/38:5)", "a TAG(56:8)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-40-0s" "a TAG(18:3/40:0)" ["an 18:3/40:0-TAG", "a triacylglyceride(18:3/40:0)", "a TAG(58:3)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-40-1s" "a TAG(18:3/40:1)" ["an 18:3/40:1-TAG", "a triacylglyceride(18:3/40:1)", "a TAG(58:4)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-40-2s" "a TAG(18:3/40:2)" ["an 18:3/40:2-TAG", "a triacylglyceride(18:3/40:2)", "a TAG(58:5)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-40-3s" "a TAG(18:3/40:3)" ["an 18:3/40:3-TAG", "a triacylglyceride(18:3/40:3)", "a TAG(58:6)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"TAG-18-3-40-4s" "a TAG(18:3/40:4)" ["an 18:3/40:4-TAG", "a triacylglyceride(18:3/40:4)", "a TAG(58:7)"] null null 0 "C(OC([R3])=O)[C@H](OC([R2])=O)COC([R1])=O"
"Tagatose" "tagatose" [] null null 0 null
"TAGATOSE-1-6-DIPHOSPHATE" "D-tagatofuranose 1,6-bisphosphate" ["D-tagatofuranose 1,6-diphosphate"] "C6H10O12P2" 336.085 -4 "C(OP([O-])(=O)[O-])[C@H]1(OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O)"
"TAGATOSE-6-PHOSPHATE" "D-tagatofuranose 6-phosphate" [] "C6H11O9P" 258.121 -2 "C([C@H]1(OC([C@H]([C@H]1O)O)(O)CO))OP([O-])([O-])=O"
"TARTRATE" "L-tartrate" ["weinsaeure", "(+)-tartrate", "tartrate", "tartaric acid", "(R,R)-tartrate", "L-tartaric acid", "L(+)-tartaric acid", "(2R,3R)-tartaric acid", "(2R,3R)-tartrate", "L-tartarate", "L-threarate"] "C4H4O6" 148.072 -2 "C([C@@H]([C@H](C([O-])=O)O)O)([O-])=O"
"TARTRONATE-S-ALD" "tartronate semialdehyde" ["2-hydroxy-3-oxopropanoate", "tartronic semialdehyde", "hydroxymalonaldehydic acid", "tartronate-S-ald"] "C3H3O4" 103.054 -1 "C(=O)C(O)C(=O)[O-]"
"TAURINE" "taurine" ["2-aminoethanesulfonate", "tauphon", "taufon", "2-aminoethanesulfonic acid", "aminoetylsulphonic acid", "ethylaminesulphonic acid"] "C2H7NO3S" 125.142 0 "C(S(=O)(=O)[O-])C[NH3+]"
"TDP" "dTDP" ["TDP", "thymidine 5'-(trihydrogen diphosphate) (9CI)", "deoxy-TDP", "thymidine-5'-diphosphate", "thymidine-diphosphate"] "C10H13N2O11P2" 399.167 -3 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]2(C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2))"
"TDP-D-FUCOSAMINE" "dTDP-4-amino-4,6-dideoxy-α-D-galactose" ["TDP-fucosamine (misleading)", "TDP-D-fucosamine (misleading)", "dTDP-thomosamine", "dTDP-α-D-fucosamine (misleading)"] "C16H26N3O14P2" 546.341 -1 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(O[C@@H]2([C@@H]([C@H]([C@@H]([NH3+])[C@H](O2)C)O)O))(=O)[O-])O3))"
"TDP-FUC4NAC" "dTDP-4-acetamido-α-D-fucose" ["TDP-Fuc4NAc", "dTDP-N-acetylthomosamine", "TDP-4N-acetyl-α-D-fucosamine", "dTDP-4-acetamido-4,6-dideoxy-α-D-galactose"] "C18H27N3O15P2" 587.37 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]3(C[C@H](O)[C@@H](COP(=O)([O-])OP(O[C@H]2(O[C@H](C)[C@H](NC(=O)C)[C@H](O)[C@@H](O)2))(=O)[O-])O3))"
"Teichoic-Acid" "a polyisoprenyl-teichoic acid" [] null null -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@@H]1([C@@H]([C@H](C([C@H](O1)CO)O[C@@H]2(O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@@H](CO[R])O)[C@H](O)[C@H](NC(=O)C)2))O)NC(C)=O)"
"Teichoic-acid-components" "a teichoic acid component" [] null null 0 null
"Teichoic-Acids" "a teichoic acid" [] null null 0 null
"Teichoic-P-Gro" "(Gro-P)_n-Gro-P-ManNAc-GlcNAc-PP-undecaprenol" ["4-O-{poly[(2R)-glycerophospho]-(2R)-glycerophospho}-N-acetyl-β-D-mannosaminyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol"] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2(O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO[R])[C@H](O)[C@H](NC(=O)C)2))O)NC(C)=O)"
"Teichoic-P-Gro-Glc" "[(2-Glc)-Gro-P]_n-Gro-P-ManNAc-GlcNAc-PP-undecaprenol" ["4-O-{poly[(2R)-2-α-D-glucosyl-1-glycerophospho]-(2R)-glycerophospho}-N-acetyl-β-D-mannosaminyl-(1→4)-N-acetyl-α-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol"] null null -4 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP([O-])(=O)O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]3(O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@H]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)2))CO[R])[C@H](O)[C@H](NC(=O)C)3))O)NC(C)=O)"
"TEREPHTHALATE" "terephthalate" ["1,4-bezenedicarboxylic acid", "p-phthalic acid", "terephthalic acid", "1,4-dicarboxybenzene", "TPA"] "C8H4O4" 164.117 -2 "C(c1(ccc(cc1)C([O-])=O))([O-])=O"
"Terminal-Olefins" "a terminal olefin" ["an α olefin"] null null 0 "C=C[R]"
"Terpene-ketones" "a terpene ketone" [] null null 0 null
"Terpenes" "a terpene" ["terpenes"] null null 0 null
"Terpenoid-Derivatives" "a terpenoid derivative" [] null null 0 null
"Terpenoids" "a terpenoid" ["terpenes", "a terpene"] null null 0 null
"Terpenols" "a terpenol" [] null null 0 null
"Terpenophenolics" "a terpenophenolic" [] null null 0 null
"Tertiary-Alcohols" "a tertiary alcohol" [] null null 0 "C([R1])([R3])([R2])O"
"Tertiary-Amines" "a tertiary amine" [] null null 1 "[NH+]([R3])([R2])[R1]"
"TESTOSTERONE" "testosterone" [] "C19H28O2" 288.429 0 "C[C@@]34([C@H]2([C@H]([C@H]1([C@@](C)([C@@H](O)CC1)CC2))CCC/3=C\C(=O)CC4))"
"TETRA-H-BIOPTERIN" "5,6,7,8-tetrahydrobiopterin" ["a 5,6,7,8-tetrahydrobiopterin", "phenylalanine hydroxylase cofactor", "tetrahydrobiopterin", "5,6,7,8-tetra-H-biopterin", "tetra-H-biopterin", "tetra-hydro-biopterin", "(6R)-5,6,7,8-tetrahydrobiopterin"] "C9H15N5O3" 241.249 0 "CC(O)C(O)[C@H]1(CNc2(nc(N)[nH]c(c(N1)2)=O))"
"Tetracyclines" "a tetracycline" [] null null 0 null
"TETRADECANOYL-COA" "myristoyl-CoA" ["n-C14:0CoA", "tetradecanoyl-CoA"] "C35H58N7O17P3S" 973.861 -4 "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"TETRADEHYDROACYL-COA" "a (2E,4E)-2,4-dienoyl-CoA" ["a trans-2,trans-4-dienoyl-CoA", "a trans,trans-Δ²-Δ⁴-dienoyl-CoA", "a (2E,4E)-alka-2,4-dienoyl-CoA"] null null -4 "C([R])/C=C/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Tetragalactosyldiacylglycerol" "a tetragalactosyldiacylglycerol" ["a (β-D-galactosyl-(1->6)-(β-D-galactosyl-(1->6)-β-D-galactosyl-(1->6)-β-D-galactosyl)-1,2-diacyl-sn-glycerol", "TetGDG"] null null 0 "C(O)[C@H]4(O[C@@H](OC[C@H]1(O[C@H]([C@H](O)[C@@H](O)[C@@H](O)1)OC[C@H]2(O[C@H]([C@H](O)[C@@H](O)[C@@H](O)2)OC[C@H]3(O[C@@H](OC[C@@H](COC(=O)[R1])OC(=O)[R2])[C@H](O)[C@@H](O)[C@@H](O)3))))[C@H](O)[C@@H](O)[C@@H](O)4)"
"Tetrahydropterins" "a 5,6,7,8-tetrahydropterin" ["a tetrahydropterin"] null null 0 null
"Tetrahydropyridines" "a tetrahydropyridine" [] null null 0 null
"TETRAHYDROTHIOPHENE" "tetrahydrothiophene" [] "C4H8S" 88.167 0 "C1(SCCC1)"
"TETRAHYDROTHIOPHENE-1-OXIDE" "tetrahydrothiophene 1-oxide" ["tetramethylene sulfoxide", "TMSO"] "C4H8OS" 104.167 0 "C1(CCS(C1)=O)"
"Tetramethylated-Mycocerosic-Acids" "a tetramethylated mycocerosate" ["a tetramethylated mycocerosic acid"] null null -1 "C(CCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O)[R]"
"TETRANITROMETHANE" "tetranitromethane" [] "CN4O8" 196.033 0 "C([N+]([O-])=O)([N+]([O-])=O)([N+](=O)[O-])[N+]([O-])=O"
"Tetrapeptides" "a tetrapeptide" [] null null 0 "C(C(NC(C(NC(C(NC(C(=O)[O-])[R4])=O)[R3])=O)[R2])=O)([NH3+])[R1]"
"Tetrapyrroles" "a tetrapyrrole" [] null null 0 null
"Tetraric-Acids" "a tetrarate" ["a tetraric acid"] null null 0 null
"Tetrasaccharides" "a tetrasaccharide" [] null null 0 null
"Tetraterpenes" "a tetraterpenoid" ["a tetraterpene"] null null 0 null
"Tetritols" "a tetritol" [] null null 0 null
"Tetronic-Acids" "a tetronate" ["a tetronic acid"] null null 0 null
"Tetroses" "a tetrose" [] null null 0 null
"theta-Carrageenan" "θ-carrageenose" ["θ-carrageenan"] null null -4 "C(O)[C@H]6(O[C@@H](O[C@@H]5([C@@H]4(OC[C@H](O[C@H](O[C@@H]3([C@@H](OS([O-])(=O)=O)[C@H](O[C@@H]2([C@@H]1(OC[C@H](O[C@H](O[R2])[C@H](OS([O-])(=O)=O)1)2)))O[C@H](CO)[C@H](O)3))[C@H](OS([O-])(=O)=O)4)5)))[C@H](OS([O-])(=O)=O)[C@@H](O[R1])[C@@H](O)6)"
"THF" "5,6,7,8-tetrahydrofolate" ["H4PteGlu", "5,6,7,8-tetrahydrofolic acid", "tetrahydrofolic acid", "(6S)-tetrahydrofolate", "H₄PteGlu₁", "tetrahydrofolate", "tetrahydrafolate", "tetrahydropteroyl mono-L-glutamate", "THF", "tetra-H-folate", "th-folate", "FH4", "folate-H4", "tetrahydropteroylglutamate", "H4F", "vitamin B9"] "C19H21N7O6" 443.418 -2 "C(Nc1(ccc(C(=O)N[C@H](C(=O)[O-])CCC([O-])=O)cc1))[C@H]3(CNc2(c(c(=O)[nH]c(N)n2)N3))"
"THF-Derivatives" "a tetrahydrofolate derivative" ["a tetrahydropteroate-glutamate derivative"] null null 0 null
"THF-GLU-N" "a tetrahydrofolate" ["tetrahydropteroyl polyglutamate", "THF(glu)_n", "H₄PteGlu_n", "a tetrahydrofolate-glutamate", "THF", "THF polyglutamate"] null null -1 "C([C@@H]2(Nc1(c([nH]c(nc1NC2)N)=O)))Nc3(ccc(C(N[C@H](C(=O)[O-])CCC([R])=O)=O)cc3)"
"THI5-L-histidine" "[an HMP-P synthase]-L-histidine" ["[a 4-amino-2-methyl-5-phosphomethylpyrimidine synthase]-L-histidine", "a [THI5]-L-histidine"] null null 0 "C([C@H](Cc1(nc[nH]c1))N[a 4-amino-2-methyl-5-phosphomethylpyrimidine synthase])([a 4-amino-2-methyl-5-phosphomethylpyrimidine synthase])=O"
"Thia-Fatty-Acids" "a thia fatty acid" ["sulfur-containing fatty acid", "sulfur-containing fatty acids", "thia fatty acids"] null null 0 null
"THIABENDAZOLE" "thiabendazole" [] "C10H7N3S" 201.245 0 "c3(nc(c1([nH]c2(ccccc(n1)2)))cs3)"
"Thiabicycloalkanes" "a thiabicycloalkane" [] null null 0 null
"THIAMINE" "thiamine" ["thiamin", "vitamin B₁"] "C12H17N4OS" 265.352 1 "Cc2([n+](Cc1(c(N)nc(C)nc1))csc(CCO)2)"
"THIAMINE-P" "thiamine phosphate" ["TMP", "thiamin monophosphate", "thiamin phosphate", "thiamin-P", "thiamine-Pi", "ThP", "thiamine monophosphate"] "C12H16N4O4PS" 343.316 -1 "Cc2([n+](Cc1(c(N)nc(C)nc1))csc(CCOP([O-])(=O)[O-])2)"
"THIAMINE-PYROPHOSPHATE" "thiamine diphosphate" ["thiamin diphosphate", "TDP", "thiamine pyrophosphate", "TPP", "thiamin-PPi", "thiamin pyrophosphate", "thiamine-PPi", "ThPP"] "C12H16N4O7P2S" 422.288 -2 "Cc2([n+](Cc1(c(N)nc(C)nc1))csc(CCOP([O-])(=O)OP([O-])(=O)[O-])2)"
"Thiarsahydroxy-ArsC" "thiarsahydroxy-[arsenate reductase]" [] null null -1 "C(=O)([an arsenate reductase])[C@@H](N[an arsenate reductase])CS[As](=O)(O)[O-]"
"Thiarsahydroxy-SG-ArsC" "S-glutathionyl-thiarsahydroxy-[arsenate reductase]" [] null null -1 "C(=O)([an arsenate reductase])[C@H](CS[As](SC[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O)(=O)O)N[an arsenate reductase]"
"Thiazoles" "a thiazole" [] "C3H3NS" 85.123 0 "c1(ncsc1)"
"Thiazoline-siderophores" "a thiazoline siderophore" [] null null 0 "C1(SC(/[a siderophore])=N\C1)"
"ThiI-L-cysteine" "a [ThiI sulfur-carrier protein]-L-cysteine" [] null null 0 "C(S)[C@@H](C([a [ThiI sulfur-carrier protein]-L-cysteine])=O)N[a [ThiI sulfur-carrier protein]-L-cysteine]"
"ThiI-S-sulfanylcysteine" "a [ThiI sulfur-carrier protein]-S-sulfanylcysteine" ["a ThiI persulfide", "a sulfurylated sulfur-carrier protein ThiI"] null null 0 "C([a [ThiI sulfur-carrier protein]-L-cysteine])([C@@H](N[a [ThiI sulfur-carrier protein]-L-cysteine])CSS)=O"
"Thio-Ethers" "a thioether" [] null null 0 "S([R])[R]"
"Thioarsenicals" "an organic thioarsenocal compound" [] null null 0 null
"Thioesters" "a thioester" [] null null 0 null
"Thioglucosides" "a thioglucoside" [] null null 0 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H](O)C(S[R])O1)"
"THIOGLYCOLATE" "thioglycolate" ["mercaptoacetate", "thioglycolic acid", "mercaptoacetic acid"] "C2H3O2S" 91.104 -1 "C(C([O-])=O)S"
"THIOHYDROXIMATE-O-SULFATES" "an N-(sulfonatooxy)alkanimidothioic acid" ["a thiohydroximate-O-sulfate"] null null -1 "C(S)([R])=NOS(=O)(=O)[O-]"
"THIOL-GROUP" "a thiol group" [] null null 0 "[R]S"
"Thiols" "a thiol" ["a mercaptan"] null null 0 "S[R]"
"Thiophenes" "a thiophene" [] null null 0 null
"Thiopurine-Methylethers" "a thiopurine S-methylether" [] "C6H6N4S" 166.2 0 "CSc2(ncnc1(nc[nH]c12))"
"Thiopurines" "a thiopurine" [] "C5H4N4S" 152.173 0 "c1([nH]c2(c(n1)ncnc(S)2))"
"THR" "L-threonine" ["T", "L-thr", "(2S,3R)-2-amino-3-hydroxybutyric acid", "(2S,3R)-2-amino-3-hydroxybutanoate"] "C4H9NO3" 119.12 0 "C[C@@H](O)[C@H]([NH3+])C(=O)[O-]"
"Threitols" "a threitol" ["threo-tetritol"] null null 0 null
"THREO-DS-ISO-CITRATE" "D-threo-isocitrate" ["(1R, 2S)-1-hydroxypropane-1,2,3-tricarboxylate", "D-threo-isocitric acid", "threo-D_s-isocitrate", "D-isocitrate"] "C6H5O7" 189.101 -3 "C(=O)([C@@H](CC([O-])=O)[C@@H](O)C([O-])=O)[O-]"
"Threo-GGE" "threo-guaiacylglycerol-β-guaiacyl ether" ["threo-GGE"] "C17H20O6" 320.341 0 "COc1(ccccc1OC(CO)C(O)c2(cc(OC)c(O)cc2))"
"THRYROXINE" "thyroxine" ["DL-thyroxine", "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid", "O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine", "Thx"] "C15H11NO4I4" 776.874 0 "C(=O)([O-])C([NH3+])Cc1(cc(I)c(c(I)c1)Oc2(cc(I)c(O)c(I)c2))"
"THYMIDINE" "thymidine" ["deoxythymidine", "thymine 2'-deoxyriboside"] "C10H14N2O5" 242.231 0 "Cc1(c(=O)[nH]c(n(c1)[C@H]2(C[C@H](O)[C@@H](CO)O2))=O)"
"THYMINE" "thymine" ["5-methyluracil", "5-methyl-2,4(1H,3H)-pyrimidinedione", "T"] "C5H6N2O2" 126.115 0 "Cc1(c(=O)[nH]c([nH]c1)=O)"
"Thyroglobulin-3-5-diiodotyrosines" "a [thyroglobulin]-3,5-diiodotyrosine" [] null null 0 "C(c1(cc(I)c(O)c(I)c1))[C@H](N[a thyroglobulin])C(=O)[a thyroglobulin]"
"Thyroglobulin-3-iodotyrosines" "a [thyroglobulin]-3-iodotyrosine" [] null null 0 "c1(cc(O)c(I)cc1C[C@H](N[a thyroglobulin])C(=O)[a thyroglobulin])"
"Thyroglobulin-aminoacrylates" "a [thyroglobulin]-aminoacrylate" ["a [thyroglobulin]-dehydroalanine"] null null 0 "C=C(N[a thyroglobulin])C(=O)[a thyroglobulin]"
"Thyroglobulin-L-thyroxines" "a [thyroglobulin]-L-thyroxine" ["a [thyroglobulin] 3,5,3'5'-tetraiodo-L-thyronine"] null null 0 "C(c2(cc(I)c(Oc1(cc(I)c(O)c(I)c1))c(I)c2))[C@H](N[a thyroglobulin])C(=O)[a thyroglobulin]"
"Thyroglobulin-L-tyrosines" "a [thyroglobulin]-L-tyrosine" [] null null 0 "c1(cc(O)ccc1C[C@H](N[a thyroglobulin])C(=O)[a thyroglobulin])"
"Thyroglobulin-triiodothyronines" "a [thyroglobulin]-triiodothyronine" ["a [thyroglobulin] L-3,5,3'-triiodothyronine"] null null 0 "c1(cc(O)c(I)cc1Oc2(c(I)cc(cc(I)2)C[C@H](N[a thyroglobulin])C(=O)[a thyroglobulin]))"
"THZ" "5-(2-hydroxyethyl)-4-methylthiazole" ["4-methyl-5-(2-hydroxyethyl)-thiazole", "THZ", "4-methyl-5-(β-hydroxyethyl)thiazole", "HET"] "C6H9NOS" 143.203 0 "Cc1(ncsc(CCO)1)"
"THZ-P" "4-methyl-5-(2-phosphooxyethyl)thiazole" ["4-4-methyl-5-(2-phosphonooxyethyl)-thiazole", "4-methyl-5-(2-phosphoethyl)-thiazole", "THZ-P", "4-methyl-5-(β-hydroxyethyl)thiazole phosphate", "HET-P"] "C6H8NO4PS" 221.167 -2 "Cc1(ncsc(CCOP(=O)([O-])[O-])1)"
"Tirandamycins" "a tirandamycin" [] null null 0 null
"TMP" "dTMP" ["thymidylic acid", "thymidine monophosphate", "deoxythymidylate", "TMP", "thymidine 5'-monophosphate", "thymidine-phosphate", "thymidine 5'-phosphate", "deoxythymidine 5'-phosphate", "5'-thymidylic acid", "deoxythymidylic acid", "thymidylate"] "C10H13N2O8P" 320.195 -2 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]2(C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2))"
"toluates" "toluate" ["toluic acid"] null null 0 null
"TOLUENECISDHDIOL" "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" ["toluene-cis-dihydrodiol", "toluene-cis-1,2-dihydrodiol", "(+)-cis-1S,2R-dihydroxy-3-methyl-cyclohexa-3,5-diene"] "C7H10O2" 126.155 0 "CC1(\[C@H]([C@H](\C=C/C=1)O)O)"
"Toluenes" "a toluene" [] null null 0 null
"TOPAQUINONE" "topaquinone" ["6-hydroxydopa quinone"] null null -1 "C(c1(cc(=O)c([O-])cc(=O)1))[C@H](N[a protein])C(=O)[a protein]"
"trans-2-cis-5-dienoyl-CoA" "a (2E,5Z)-alka-2,5-dienoyl-CoA" ["a trans2,cis-5-dienoyl-CoA"] null null -4 "C(\[R])=C\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"TRANS-2-HEXENAL" "(E)-2-hexenal" ["trans-2-hexenal"] "C6H10O" 98.144 0 "CCC/C=C/C=O"
"TRANS-23-DEHYDROADIPYL-COA" "(2E)-5-carboxy-2-pentenoyl-CoA" ["cis-2,3-didehydroadipyl-CoA", "2,3-didehydroadipyl-CoA", "trans-2,3-dehydroadipyl-coA"] "C27H37N7O19P3S" 888.606 -5 "CC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/CCC(=O)[O-])=O)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-]"
"Trans-23-dihydro-3-hydroxyanthranilate" "trans-2,3-dihydro-3-hydroxyanthranilate" ["trans-2,3-dihydro-3-hydroxyanthranilic acid", "DHHA", "6-amino-5-hydroxycyclohexane-1,3-diene-1-carboxylate"] "C7H9NO3" 155.153 0 "C([O-])(=O)C1(\C([NH3+])C(O)\C=C/C=1)"
"trans-3-cis-5-dienoyl-CoA" "a (3E,5Z)-alka-3,5-dienoyl-CoA" ["a trans3,cis-5-dienoyl-CoA", "a (3E,5Z)-dienoyl-CoA"] null null -4 "C(\[R])=C\C=C\CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Trans-3-enoyl-CoAs" "a (3E)-3-enoyl-CoA" ["a trans-3-enoyl-CoA", "a (3E)-alk-3-enoyl-CoA"] null null -4 "C(/[R])=C\CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"TRANS-CIS-UNDECAPRENYL-GROUP" "di-trans,octa-cis-undecaprenyl group" ["di-trans, poly-cis-undecaprenyl", "di-trans, poly-cis-undecaprenyl group", "ditrans,octacis-undecaprenyl group"] "C55H90" 751.316 0 "C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"
"TRANS-D2-ENOYL-COA" "a (2E)-2-enoyl-CoA" ["a trans-didehydroacyl-CoA", "a trans-Δ²-enoyl-CoA", "a trans-2,3-didehydroacyl-CoA", "a trans-2,3-dehydroacyl-CoA", "trans-2,3-didehydroacyl-CoA", "trans-2,3-dehydroacyl-CoA", "trans-Δ²-enoyl-CoA", "trans-2,3-didehydroacyl-CoA", "trans-2,3-dehydroacyl-CoA", "trans-Δ²-enoyl-CoA", "trans-didehydroacyl-CoA", "a trans-2-enoyl-CoA", "a (2E)-alk-2-enoyl-CoA"] null null -4 "C([R])/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Trans-Delta-11-acyl-CoAs" "an (11E)-enoyl-CoA" ["a trans Δ¹¹ acyl-CoA"] null null -4 "C(/[R])=C\CCCCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"TRANS-POLYISOPRENYL-P" "an all-trans-isoprenoid phosphate" ["a trans-polyisoprenyl_n-P", "an all-trans-polyisoprenyl phosphate"] null null 0 null
"TRANS-POLYISOPRENYL-PP" "an all-trans-polyprenyl diphosphate" ["a trans-polyisoprenyl_n-PP", "an all-trans-polyisoprenyl diphosphate"] null null -3 "CC(/C[R])=C\COP(=O)([O-])OP(=O)([O-])[O-]"
"Trans-Shisool" "trans-shisool" [] "C10H18O" 154.252 0 "C=C(C1(CCC(CC1)CO))C"
"Transition-Metal-Cations" "a transition metal cation" ["a transition element cation"] null null 0 null
"TREHALOSE" "α,α-trehalose" ["α-D-glucopyranosyl α-D-glucopyranoside", "α-D-Glcp-(1↔1)-α-D-Glcp", "D-(+)-trehalose"] "C12H22O11" 342.299 0 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)))O"
"TREHALOSE-6P" "α,α-trehalose 6-phosphate" ["α,α-D-trehalose 6-phosphate"] "C12H21O14P" 420.263 -2 "C([C@H]1(O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]2([C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)))O"
"Trehalose-phosphate-synthase-L-Cys" "a [trehalose-phosphate-synthase]-L-cysteine" [] null null 0 "C(=O)([an α,α-trehalose-phosphate synthase])[C@@H](N[an α,α-trehalose-phosphate synthase])CS"
"TRI-N-ACETYL-BETA-D-GLUCOSAMINYL" "N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3-(N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,6)-(N-acetyl-β-D-glucosaminyl-1,4)-β-D-mannosyl-1,4-N-acetyl-β-D-glucosaminyl-R" [] null null 0 "CC(N[C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]2([C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3([C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)))O[C@H]5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C))O[C@@H]6([C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7([C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)))O))CO)O[a glycoprotein]))=O"
"Tri-trans-polycis-polyprenyl-PPs" "a tri-trans,poly-cis-polyprenyl diphosphate" [] null null 0 null
"Triacylglycerides" "a triglyceride" [] null null 0 "C(C(OC([R2])=O)COC(=O)[R3])OC([R1])=O"
"Triacylglycerols" "a triacyl-sn-glycerol" ["triacylglycerol"] null null 0 "C([C@H](OC([R2])=O)COC(=O)[R1])OC([R3])=O"
"Triazines" "a triazine" [] null null 0 null
"Tricarboxylates" "a tricarboxylate" ["a tripartite tricarboxylate"] null null 0 null
"TRIMETHYLAMINE" "trimethylamine" ["(CH3)3NH", "(CH3)3NH+", "TMA"] "C3H10N" 60.119 1 "C[NH+](C)C"
"TRIMETHYLAMINE-N-O" "trimethylamine N-oxide" ["TMAO"] "C3H9NO" 75.11 0 "CN(=O)(C)C"
"Trimethylated-Mycocerosic-Acids" "a trimethylated mycocerosate" ["a trimethylated mycocerosic acid"] null null -1 "C(CCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O)[R]"
"TRIMETHYLSULFONIUM" "trimethyl sulfonium" [] "C3H9S" 77.164 1 "C[S+](C)C"
"Trinucleotides" "a trinucleotide" [] null null 0 null
"Trionic-Acids" "a trionate" ["a trionic acid"] null null 0 null
"TRIPEPTIDES" "a tripeptide" [] null null 0 "[C@@H](C(N[C@H](C(N[C@H](C([O-])=O)[R3])=O)[R2])=O)([NH3+])[R1]"
"TRIS" "tris" ["tris(hydroxymethyl)amino methane", "tris hydrochloride"] "C4H12NO3" 122.144 1 "C(O)C([NH3+])(CO)CO"
"TRIS-HYDROCHLORIDE" "tris-hydrochloride" ["tris-HCl"] "(HCl)(C4NH12O3)" 158.605 0 null
"Trisaccharides" "a trisaccharide" [] null null 0 null
"Triterpenes" "a triterpenoid" ["a triterpene"] null null 0 null
"tRNA-2-thiouridine" "a 2-thiouridine in tRNA" ["a tRNA 2-thiouridine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(\C=C/C(=O)NC(=S)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-2-thiouridine34" "a 2-thiouridine³⁴ in tRNA" ["a tRNA 2-thiouridine³⁴"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(\C=C/C(=O)NC(=S)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-2methyladenine-37" "a 2-methyladenine³⁷ in tRNA" [] null null -2 "Cc1(nc2(n(cnc(c(N)n1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-4-thiouridine" "a 4-thiouracil in tRNA" ["a tRNA 4-thioracil"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(\C=C/C(=S)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-Adenine-22" "an adenine²² in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-adenine-37" "an adenine³⁷ in tRNA" ["an adenosine³⁷ in tRNA"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Adenine-58" "an adenine⁵⁸ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Adenine-9" "an adenine⁹ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Adenines" "an adenine in tRNA" ["a tRNA adenine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Adenosines" "an adenosine in tRNA" ["a tRNA adenosine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-archaeosine" "archaeosine at position 15 of an archaeal tRNA" ["G* tRNA", "7-amidino-7-deazaguanosine"] null null -1 "c1(n(c2(c(c(C(N)=[NH2+])1)c(=O)[nH]c(N)n2))[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3))"
"tRNA-Arg-adenosine34" "an adenosine³⁴ in [tRNA^Arg2]" ["[tRNA^Arg2]-adenosine³⁴"] null null -2 "C(OP(=O)([O-])O[a tRNA^Arg])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^Arg])[O-])3)"
"tRNA-Arg-inosine34" "an inosine³⁴ in [tRNA^Arg2]" ["[tRNA^Arg2]-inosine³⁴"] null null -2 "C(OP(=O)([O-])O[a tRNA^Arg])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^Arg])[O-])3)"
"tRNA-Containing-2-O-Methylcytidines" "a 2'-O-methylcytidine in tRNA" ["a tRNA containing 2'-O-methylcytidine"] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(N)nc(=O)1))2)"
"tRNA-Containing-2-O-Methylguanosine" "a 2'-O-methylguanosine in tRNA" ["a tRNA containing 2'-O-methylguanosine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Containing-2-O-Methyluridines" "a 2'-O-methyluridine in tRNA" ["a tRNA containing 2'-O-methyluridine"] null null -2 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(ccc(=O)[nH]c(=O)1))2)"
"tRNA-containing-5-2-Meoxy-2-OxEt-uridine" "a 5-(2-methoxy-2-oxoethyl)uridine in tRNA" ["a tRNA containing 5-(2-methoxy-2-oxoethyl)uridine", "an mcm⁵U in tRNA", "a 5-methoxycarbonylmethyl-uridine in tRNA"] null null -2 "COC(=O)Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-containing-5-CarbMeAminome-2-methUr" "a 5-carboxymethylaminomethyl-2'-O-methyluridine in tRNA" [] null null -3 "CO[C@@H]2([C@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](COP(=O)([O-])O[a transfer RNA])O[C@@H](n1(cc(CNCC([O-])=O)c(=O)[nH]c(=O)1))2)"
"tRNA-containing-5-CarbMeAminome-2-ThioU" "a 5-carboxymethylaminomethyl-2-thiouridine³⁴ in tRNA" ["a tRNA containing 5-carboxymethylaminomethyl-2-thiouridine³⁴", "cmnm⁵s²U in tRNA"] null null -2 "C([NH2+]CC([O-])=O)C1(\C(=O)NC(=S)N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-containing-5-CarbMeAminome-uridine" "a 5-carboxymethylaminomethyluridine³⁴ in tRNA" ["a tRNA containing 5-carboxymethylaminomethyluridine³⁴", "cmnm⁵U in tRNA"] null null -2 "C([NH2+]CC([O-])=O)c1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-Containing-5-Methylcytosine" "a 5-methylcytosine in tRNA" ["tRNA containing 5-methylcytidine", "tRNA containing 5-methylcytosine"] null null -2 "Cc1(c(N)nc(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-containing-5-taurinomethyluridine" "a 5-taurinomethyluridine in tRNA" ["a tRNA containing 5-taurinomethyluridine"] null null -2 "C(S(=O)(=O)[O-])C[NH2+]Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-Containing-5AminoMe-2-ThioUrdines" "a 5-(aminomethyl)-2-thiouridine³⁴ in tRNA" ["a tRNA containing 5-(aminomethyl)-2-thiouridine³⁴", "nm⁵s²U in tRNA"] null null -1 "C([NH3+])C1(\C(=O)NC(=S)N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-containing-5Me-uridine" "a 5-methyluracil in tRNA" ["a tRNA containing 5-methyluracil"] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-containing-5Me-uridine54" "a 5-methyluracil⁵⁴ in tRNA" ["a tRNA containing 5-methyluracil⁵⁴"] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-Containing-5MeAminoMe-2-ThioU" "a 5-[(methylamino)methyl]-2-thiouridine³⁴ in tRNA" ["a 5-[(methylamino)methyl]-2-thiouridylate³⁴ in tRNA", "mnm5S2U"] null null -1 "C[NH2+]CC1(\C(=O)NC(=S)N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-containing-CarbMe-uridine" "a carboxymethyluridine in tRNA" ["a tRNA containing carboxymethyluridine"] null null -3 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(cc(CC([O-])=O)c(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-Containing-N1-Methyladenine" "an N¹-methyladenine in tRNA" ["tRNA containing N¹-methyladenine"] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))=N)"
"tRNA-Containing-N1-MethylAdenine-22" "N¹-methyladenine²² in tRNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))=N)"
"tRNA-Containing-N1-MethylAdenine-58" "an N¹-methyladenine⁵⁸ in tRNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))=N)"
"tRNA-Containing-N1-MethylAdenine-9" "N¹-methyladenine⁹ in tRNA" [] null null -2 "CN2(C(c1(ncn(c1\N=C/2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))=N)"
"tRNA-Containing-N1-Methylguanine" "an N¹-methylguanine in tRNA" ["a tRNA containing N¹-methylguanine"] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N1-Methylguanine-37" "an N¹-methylguanine³⁷ in tRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N1-Methylguanine-9" "an N¹-methylguanine⁹ in tRNA" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-DiMeGua-26-DiMeGua27" "an N²-dimethylguanine²⁶/N²-dimethylguanine²⁷" [] null null -3 "CN(C)c6(nc5(c(ncn([C@@H]1(O[C@@H]([C@@H](OP([O-])(=O)O[a transfer RNA])[C@@H](O)1)COP([O-])(=O)O[C@H]4([C@@H](O)[C@H](n2(cnc3(c2nc(N(C)C)[nH]c(=O)3)))O[C@H](COP(=O)([O-])O[a transfer RNA])4)))5)c(=O)[nH]6))"
"tRNA-Containing-N2-Dimetgua-26-MeGua27" "an N²-dimethylguanine²⁶/N²-methylguanine²⁷" [] null null -3 "CNc6(nc5(c(ncn([C@@H]1(O[C@@H]([C@@H](OP([O-])(=O)O[a transfer RNA])[C@@H](O)1)COP([O-])(=O)O[C@H]4([C@@H](O)[C@H](n2(cnc3(c2nc(N(C)C)[nH]c(=O)3)))O[C@H](COP(=O)([O-])O[a transfer RNA])4)))5)c(=O)[nH]6))"
"tRNA-Containing-N2-Dimethylgua-26-Gua27" "an N² dimethylguanine²⁶/guanine²⁷ in tRNA" [] null null -3 "CN(C)c6(nc5(c(ncn([C@@H]4(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP([O-])(=O)OC[C@H]3(O[C@@H](n1(cnc2(c1nc(N)[nH]c(=O)2)))[C@H](O)[C@H](OP([O-])(=O)O[a transfer RNA])3))[C@@H](O)4))5)c(=O)[nH]6))"
"tRNA-Containing-N2-dimethylguanine-10" "an N²-dimethylguanine¹⁰ in tRNA" [] null null -2 "CN(C)c1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-dimethylguanine-26" "an N²dimethylguanine²⁶ in tRNA" [] null null -2 "CN(C)c1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-Dimethylguanines" "an N² dimethylguanine in tRNA" ["a tRNA containing N² dimethylguanine"] null null -2 "CN(C)c1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-Methylgua-26-Gua27" "an N²-methylguanine²⁶/guanine²⁷ in tRNA" [] null null -3 "CNc6(nc5(c(ncn([C@@H]4(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP([O-])(=O)OC[C@H]3(O[C@@H](n1(cnc2(c1nc(N)[nH]c(=O)2)))[C@H](O)[C@H](OP([O-])(=O)O[a transfer RNA])3))[C@@H](O)4))5)c(=O)[nH]6))"
"tRNA-Containing-N2-Methylguanine" "an N²-methylguanine in tRNA" ["a tRNA containing N²-methylguanine"] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-Methylguanine-10" "an N²-methylguanine¹⁰ in tRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-Methylguanine-26" "an N²-methylguanine²⁶ in tRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N2-Methylguanine-6" "an N²-methylguanine⁶ in tRNA" [] null null -2 "CNc1(nc2(n(cnc(c(=O)[nH]1)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNA-Containing-N7-Methylguanine-46" "an N⁷-methylguanine⁴⁶ in tRNA" [] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))3))"
"tRNA-Cytosines" "a cytosine in tRNA" ["a tRNA cytosine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(c(nc(cc1)N)=O))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-Dihydrouridines" "a 5,6-dihydrouridine in tRNA" ["a tRNA containing 5,6-dihydrouridine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](N1(CCC(=O)NC(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-Epoxyqueuosines" "a tRNA epoxyqueuosine" [] null null -2 "C(NC2([C@@H](O)[C@@H](O)[C@@H]1(O[C@@H]12)))c4(cn([C@@H]3(O[C@H](COP(O[a transfer RNA])(=O)[O-])[C@@H](OP([O-])(=O)O[a transfer RNA])[C@@H](O)3))c5(c4c(=O)[nH]c(N)n5))"
"tRNA-Guanines" "a guanine in tRNA" ["a tRNA containing guanine", "a tRNA guanine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-guanosine18" "a guanosine¹⁸ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Guanosines" "a guanosine in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-Holder" "a tRNA" [] null null -3 "C(OP(=O)([O-])O[a ribonucleic acid])[C@H]2(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(OC[C@H]1(O[C@@H]([a nucleobase])[C@H](O)[C@H](OP(=O)(O[a ribonucleic acid])[O-])1))(=O)[O-])2)"
"tRNA-Inosines" "an inosine in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNA-N1-methylpseudouridine-54" "an N¹-methylpseudouridine⁵⁴ in tRNA" ["a tRNA containing N¹-methylpseudouridine at position 54", "a tRNA N¹-methylpseudouridine⁵⁴"] null null -2 "Cn1(c(=O)[nH]c(=O)c(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-PreQ0" "preQ₀ at position 15 of an archaeal tRNA" ["7-cyano-7-deazaguanine at position 15 in archaeal tRNA", "7-cyano-7-carbaguanine at position 15 in archaeal tRNA", "preQ₀ at position 15 in archaeal tRNA", "7-cyano-7-carbaguanine¹⁵ in archaeal tRNA", "7-cyano-7-deazaguanine¹⁵ in archaeal tRNA", "preQ₀¹⁵ in archaeal tRNA"] null null -2 "C(#N)c1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))3))"
"tRNA-pseudouridine-31" "a pseudouridine³¹ in tRNA" ["a tRNA pseudouridine³¹"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine-38-39" "a pseudouridine^38/39 in tRNA" ["a tRNA pseudouridine^38/39"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine-38-40" "a pseudouridine^38-40 in tRNA" ["a tRNA pseudouridine^38-40"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine-54" "a pseudouridine⁵⁴ in tRNA" ["a tRNA containing pseudouridine at position 54", "a tRNA pseudouridine⁵⁴"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine13" "a pseudouridine¹³ in tRNA" ["a tRNA pseudouridine¹³"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine32" "a pseudouridine³² in tRNA" ["a tRNA pseudouridine³²"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine35" "a pseudouridine³⁵ in tRNA" [] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine55" "a pseudouridine⁵⁵ in tRNA" [] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-pseudouridine65" "a pseudouridine⁶⁵ in tRNA" [] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-Pseudouridines" "a pseudouridine in tRNA" ["a tRNA pseudouridine"] null null -2 "c1(c(c(=O)[nH]c(=O)[nH]1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-Queuines" "a tRNA queuine" [] null null 0 null
"tRNA-Ribothymidines" "a ribothymidine in tRNA" ["a tRNA ribothymidine"] null null -2 "Cc1(c(=O)[nH]c(=O)n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-uridine-38-39" "a uridine^38/39 in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridine-38-40" "a uridine^38-40 in tRNA" ["a tRNA uridine^38-40"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridine13" "a uridine¹³ in tRNA" ["a tRNA uridine¹³"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridine34" "a uridine³⁴ in tRNA" ["a tRNA uridine³⁴"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridine35" "a uridine³⁵ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridine55" "a uridine⁵⁵ in tRNA" ["a tRNA uridine⁵⁵"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridine65" "a uridine⁶⁵ in tRNA" ["a tRNA uridine⁶⁵"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-uridines" "a uridine in tRNA" ["a tRNA containing uridine", "a tRNA uridine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNA-with-5-taurinomethyl-2-thiouridine" "a 5-taurinomethyl-2-thiouridine in tRNA" ["a tRNA containing 5-taurinomethyl-2-thiouridine"] null null -2 "C(S(=O)(=O)[O-])C[NH2+]CC1(\C(=O)NC(=S)N(\C=1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))"
"tRNA-with-7-aminomethyl-7-deazaguanine" "a 7-aminomethyl-7-deazaguanosine³⁴ in tRNA" ["a 7-aminomethyl-7-deazaguanine at position 34 of a tRNA containing GUN anticodon"] null null -1 "C([NH3+])c1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))3))"
"tRNA-with-uridine-54" "a uridine⁵⁴ in tRNA" ["a tRNA containing uridine at position 54", "a tRNA uridine⁵⁴"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNAPhe-Containing-4-demethylwyosine-37" "4-demethylwyosine³⁷ in tRNA^Phe" ["imG-14³⁷ in tRNA^Phe"] null null -2 "Cc1(nc3(n(c1)c(=O)c2(ncn(c2[nH]3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"tRNAPhe-Containing-isowyosine-37" "isowyosine³⁷ in tRNA^Phe" ["imG2³⁷ in tRNA^Phe"] null null -2 "Cc1(nc3(n(c(C)1)c(=O)c2(ncn(c2[nH]3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"tRNAPhe-Containing-methylwyosine-37" "7-methylwyosine³⁷ in tRNA^Phe" ["mimG³⁷ in tRNA^Phe"] null null -2 "Cc1(nc3(n(c(C)1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"tRNAPhe-Containing-N1-Methylguanine-37" "an N¹-methylguanine³⁷ in tRNA^Phe" [] null null -2 "Cn2(c(=O)c1(ncn(c1nc(N)2)[C@@H]3(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)3)))"
"tRNAPhe-Containing-wyosine-37" "wyosine³⁷ in tRNA^Phe" ["imG³⁷ in tRNA^Phe"] null null -2 "Cc1(nc4(n(c1)c(=O)c3(ncn([C@@H]2(O[C@H](COP(O[a tRNA^Phe])(=O)[O-])[C@@H](OP([O-])(=O)O[a tRNA^Phe])[C@@H](O)2))c3n(C)4)))"
"tRNAPhe-wybutosine" "wybutosine³⁷ in tRNA^Phe" [] null null -2 "Cc1(nc3(n(c(CC[C@H](NC(=O)OC)C(=O)OC)1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"tRNAs-containing-epoxy-quenosine" "an epoxyqueuosine³⁴ in tRNA" ["an epoxyqueuosine at position 34 of a tRNA containing GUN anticodon"] null null -1 "C([NH2+]C1([C@H]2(O[C@@H]([C@H](O)[C@H](O)1)2)))c3(c5(c(=O)[nH]c(N)nc(n(c3)[C@@H]4(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)4))5))"
"tRNAs-Containing-N6-Methyladenine" "an N⁶-methyladenine in tRNA" ["a tRNA containing N⁶-methyladenine"] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3)))"
"tRNAs-Hypoxanthines" "a hypoxanthine in tRNA" ["a tRNA hypoxanthine"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]cn2)))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])3)"
"tRNAs-with-cytidines" "a cytidine in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(N)nc(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"tRNAs-with-glutamylated-queuosine" "glutamyl-queuosine³⁴ in tRNA^Asp" ["a tRNA containing glutamylated queuosine", "glutamylated queuosine at position 34 of a tRNA^Asp", "glutamyl-queuosine at position 34 of a tRNA^Asp"] null null -3 "C([NH2+]C1(\C=C/[C@H](N[C@@H](CCC([O-])=O)C([O-])=O)[C@H](O)1))c2(c4(c(=O)[nH]c(N)nc(n(c2)[C@@H]3(O[C@H](COP(=O)([O-])O[tRNA^asp])[C@@H](OP(=O)(O[tRNA^asp])[O-])[C@@H](O)3))4))"
"TRNAS-WITH-N3-METHYLCYTOSINE" "an N³-methylcytosine in tRNA" [] null null -1 "C[n+]1(c(ccn(c1=O)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))N)"
"tRNAs-with-N7-methyl-guanine" "an N⁷-methylguanine in tRNA" ["a tRNA containing N⁷-methylguanine"] null null -1 "C[n+]1(c3(c(=O)[nH]c(N)nc(n(c1)[C@@H]2(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)2))3))"
"tRNAs-with-O-methyl-C-or-U" "a tRNA containing 2'-O-methylcytosine or 2'-O-methyluridine" [] null null 0 null
"tRNAs-with-queuine" "a queuosine in tRNA" ["a tRNA containing queuosine"] null null -1 "C([NH2+]C1(\C=C/[C@H](O)[C@H](O)1))c2(c4(c(=O)[nH]c(N)nc(n(c2)[C@@H]3(O[C@H](COP(=O)([O-])O[a transfer RNA])[C@@H](OP(=O)(O[a transfer RNA])[O-])[C@@H](O)3))4))"
"TRP" "L-tryptophan" ["W", "tryptacin", "trofan", "tryptophan", "2-amino-3-indolylpropanic acid", "L-trp", "trp"] "C11H12N2O2" 204.228 0 "c2([nH]c1(ccccc1c(C[C@H]([NH3+])C(=O)[O-])2))"
"Truncated-Limit-Dextrins" "a α-limit dextrin with short branches" [] null null 0 "C([C@H]%12(O[C@H](OC[C@H]1(O[C@@H]([C@@H]([C@@H](O)[C@@H]1O[C@H]2(O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[R1])CO))O)O[C@@H]3([C@H](O[C@@H]([C@@H]([C@@H](O)3)O)O[C@@H]4([C@H](O[C@@H]([C@@H]([C@@H](O)4)O)O[C@@H]5([C@H](O[C@@H]([C@@H]([C@@H](O)5)O)O[C@@H]6([C@H](O[C@@H]([C@@H]([C@@H](O)6)O)O[C@@H]%11([C@H](O[C@H](O[C@@H]%10([C@H](O[C@H](O[C@@H]8([C@H](O[C@H](O[C@@H]7([C@H](OC(O[R2])[C@@H]([C@H]7O)O)CO))[C@@H]([C@H]8O)O)CO[C@H]9(O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)))[C@@H]([C@H]%10O)O)CO))[C@@H]([C@@H](O)%11)O)CO))CO))CO))CO))CO)))[C@@H]([C@@H](O)[C@@H]%12O)O))O"
"TTP" "dTTP" ["thymidine triphosphate", "thymidine 5'-triphosphate", "TTP"] "C10H13N2O14P3" 478.139 -4 "Cc1(cn(c(=O)[nH]c(=O)1)[C@H]2(C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2))"
"TtuD-S-sulfanyl-L-cysteine" "a [TtuD protein]-S-sulfanyl-L-cysteine" [] null null 0 "C([a TtuD sulfur-carrier protein])([C@@H](N[a TtuD sulfur-carrier protein])CSS)=O"
"TUM1-L-cysteine" "a [3-mercaptopyruvate sulfurtransferase]-L-cysteine" ["a [TUM1 protein]-L-cysteine"] null null 0 "C(=O)([a 3-mercaptopyruvate sulfurtransferase])[C@@H](N[a 3-mercaptopyruvate sulfurtransferase])CS"
"TUM1-S-sulfanylcysteine" "a [3-mercaptopyruvate sulfurtransferase]-S-sulfanyl-L-cysteine" ["a [TUM1] persulfide", "a sulfurylated [TUM1] protein", "a [TUM1]-S-sulfanyl-L-cysteine"] null null 0 "C([a 3-mercaptopyruvate sulfurtransferase])([C@@H](N[a 3-mercaptopyruvate sulfurtransferase])CSS)=O"
"TUNGSTATE" "tungstate" ["wolframate"] "O4W" 247.848 -2 "O=[W](=O)([O-])[O-]"
"TusA-L-cysteine" "a [TusA]-L-cysteine" [] null null 0 "C(=O)([a TusA sulfur-carrier protein])[C@@H](N[a TusA sulfur-carrier protein])CS"
"TusA-L-cysteine-S-thiosulfonates" "a [TusA]-L-cysteine-S-thiosulfonate" [] null null -1 "C(=O)([a TusA sulfur-carrier protein])[C@H](CSSS([O-])(=O)=O)N[a TusA sulfur-carrier protein]"
"TusA-Persulfides" "a [TusA sulfur-carrier protein]-S-sulfanyl-L-cysteine" ["a [TusA sulfur-carrier protein] persulfide"] null null 0 "C(=O)([a TusA sulfur-carrier protein])[C@@H](N[a TusA sulfur-carrier protein])CSS"
"TusD-L-cysteine" "a [TusD]-L-cysteine" [] null null 0 "C(=O)([a TusD sulfur-carrier protein])[C@@H](N[a TusD sulfur-carrier protein])CS"
"TusD-Persulfides" "a [TusD sulfur-carrier protein]-S-sulfanyl-L-cysteine" ["a [TusD sulfur-carrier protein] persulfide"] null null 0 "C(=O)([a TusD sulfur-carrier protein])[C@@H](N[a TusD sulfur-carrier protein])CSS"
"TusE-L-cysteine" "a [TusE sulfur carrier protein]-L-cysteine" [] null null 0 "C(=O)([a TusE sulfur-carrier protein])[C@@H](N[a TusE sulfur-carrier protein])CS"
"TusE-S-sulfanylcysteine" "a [TusE sulfur carrier protein]-S-sulfanylcysteine" [] null null 0 "C(=O)([a TusE sulfur-carrier protein])[C@@H](N[a TusE sulfur-carrier protein])CSS"
"TYLOSIN" "tylosin" ["tylosin A"] "C46H78NO17" 917.119 1 "CC[C@@H]1([C@H](/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]([C@@H](C)[C@H](O)CC(=O)O1)O[C@@H]3(O[C@H](C)[C@@H](O[C@@H]2(O[C@H]([C@H](O)[C@@](O)(C)C2)C))[C@H]([NH+](C)C)[C@@H](O)3))CO[C@@H]4(O[C@@H]([C@@H](O)[C@@H](OC)[C@@H](OC)4)C))"
"Type-ALeb-antigen" "an N-acetyl-α-D-galactosaminyl-(1,3)[α-L-fucosyl-(1,2)]-β-D-galactosyl-(1,3)-[α-L-fucosyl-(1,4)]-N-acetyl-β-D-glucosamine-(1→protein]" ["an A (Lewis b) histo-blood group epitope", "an ALe^b epitope"] null null 0 "C[C@H]5([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]4([C@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@H]1(O[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)1)CO))[C@@H](O[C@@H]2(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)2))3))[C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)4))O5)"
"Type-BLeb-antigen" "a B (Lewis b) histo-blood group epitope" ["an α-D-galactosaminyl-(1,4)[α-L-fucosyl-(1,2)]-β-D-galactosyl-(1,3)-[α-L-fucosyl-(1,4)]-N-acetyl-β-D-glucosamine-(1→protein]", "a BLe^b histo-blood group antigen"] null null 0 "C[C@H]5([C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]4([C@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O[C@H]1(O[C@@H]([C@H](O)[C@H](O)[C@@H](O)1)CO))[C@@H](O[C@@H]2(O[C@@H](C)[C@@H](O)[C@@H](O)[C@H](O)2))3))[C@@H](NC(=O)C)[C@H](O[R])O[C@H](CO)4))O5)"
"TYR" "L-tyrosine" ["Y", "tyrosine", "L-tyr", "tyr"] "C9H11NO3" 181.191 0 "C([C@H](Cc1(ccc(O)cc1))[NH3+])(=O)[O-]"
"TYR-tRNA-Containing-2O-MeGuanosine" "a 2'-O-methylguanosine in tRNA^tyr" ["tRNA^tyr-containing-2'-O-methylguanosine"] null null -2 "CO[C@@H]3([C@H](OP(=O)(O[a tRNA^Tyr])[O-])[C@@H](COP(=O)([O-])O[a tRNA^Tyr])O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(N)n2)))3)"
"TYRAMINE" "tyramine" ["tyrosamine", "4-(2-aminoethyl)phenol", "p-hydroxyphenethylamine", "2-(p-hydroxyphenyl)ethylamine", "para-tyramine", "p-tyramine"] "C8H12NO" 138.189 1 "c1(cc(O)ccc(CC[NH3+])1)"
"U6-snRNA-Adenines" "an adenine in a U6 snRNA" [] null null -2 "C(OP(=O)([O-])O[a U6 snRNA])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a U6 snRNA])[O-])3)"
"Ubiquinol-Analogues" "a ubiquinol analogue" [] null null 0 null
"Ubiquinols" "a ubiquinol" ["a reduced ubiquinone", "a dihydroubiquinone", "a QH₂"] null null 0 "C([R])C(\C)=C/Cc1(c(C)c(O)c(OC)c(OC)c(O)1)"
"UBIQUINONE-10" "ubiquinone-10" ["coenzyme-Q₁₀", "ubiquinone(10)"] "C59H90O4" 863.358 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(c(OC)c(OC)c(=O)c(C)1)=O)"
"UBIQUINONE-2" "ubiquinone-2" [] "C19H26O4" 318.412 0 "CC(C)=CCCC(\C)=C/Cc1(c(c(OC)c(OC)c(=O)c(C)1)=O)"
"UBIQUINONE-8" "ubiquinone-8" ["ubiquinone(8)", "coenzyme-Q₈"] "C49H74O4" 727.121 0 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/Cc1(c(c(OC)c(OC)c(=O)c(C)1)=O)"
"Ubiquinones" "a ubiquinone" ["coenzyme-Q_n", "ubiquinone", "Q"] null null 0 "C([R])C(\C)=C/Cc1(c(C)c(=O)c(OC)c(OC)c(=O)1)"
"Ubiquitin-activating-protein-E1-L-cys" "an [E1 ubiquitin-activating enzyme]-L-cysteine" ["a [ubiquitin-activating enzyme E1]-L-cysteine"] null null 0 "C(=O)([E1 ubiquitin-activating enzyme])[C@@H](N[E1 ubiquitin-activating enzyme])CS"
"Ubiquitin-C-Terminal-Glycine" "a [ubiquitin] C-terminal glycine" ["a C-terminal [ubiquitin]-glycine"] null null -1 "C(N[a ubiquitin])C(=O)[O-]"
"UBIQUITIN-CALMODULIN" "an N⁶-ubiquitinyl-[calmodulin]-L-lysine²²" [] null null 0 "C(NC(=O)CN[a ubiquitin])CCC[C@@H](C([a calmodulin])=O)N[a calmodulin]"
"Ubiquitin-carrier-protein-E2-L-cysteine" "an [E2 ubiquitin-conjugating enzyme]-L-cysteine" ["a [ubiquitin-conjugating enzyme E2]-L-cysteine"] null null 0 "C(=O)([ubiquitin-conjugating enzyme E2])[C@@H](N[ubiquitin-conjugating enzyme E2])CS"
"UDP" "UDP" ["uridine-diphosphate", "uridine-5'-diphosphate"] "C9H11N2O12P2" 401.14 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"UDP-2N-3R-hydroxyacyl-3O-3R-hydroxyacyl-GlcN" "UDP-2-N,3-O-bis[(3R)-3-hydroxyacyl]-α-D-glucosamine" ["UDP-2-N-[(3R)-3-hydroxyacyl]-3-O-[(3R)-3-hydroxyacyl]-α-D-glucosamine"] null null -2 "C(OP([O-])(=O)OP(O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(C[C@@H](C[R1])O)=O)NC(C[C@@H](C[R2])O)=O))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-3R-hydroxyacyl-GlcN" "UDP-3-O-[(3R)-3-hydroxyacyl]-α-D-glucosamine" [] null null -1 "C(OP(=O)([O-])OP(O[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(C[C@@H](C[R])O)=O)[NH3+]))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-3R-hydroxyacyl-GlcNAc" "UDP-3-O-[(3R)-3-hydroxyacyl]-N-acetyl-α-D-glucosamine" [] null null -2 "C([R])[C@H](CC(O[C@@H]3([C@H]([C@@H](OP(=O)([O-])OP(=O)(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))[O-])O[C@@H]([C@H]3O)CO)NC(=O)C))=O)O"
"UDP-4-AMINO-4-DEOXY-L-ARABINOSE" "UDP-4-amino-4-deoxy-β-L-arabinopyranose" ["uridine 5''-diphospho-{β}-4-deoxy-4-amino-L-arabinose", "UDP-4-amino-4-deoxy-L-arabinose"] "C14H22N3O15P2" 534.286 -1 "C(OP(=O)([O-])OP(O[C@H]1(OC[C@H]([NH3+])[C@H](O)[C@@H](O)1))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-4-amino-sugars" "a UDP-4-amino-4-deoxy sugar" [] null null 0 null
"UDP-4R-amino-sugars" "a UDP-4(R)-amino-4-deoxy sugar" [] null null -1 "C(OP(=O)([O-])OP(O[C@H]1(OC([R3])[C@H]([NH3+])C([R2])C([R1])1))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-4S-amino-sugars" "a UDP-4(S)-amino-4-deoxy sugar" [] null null -1 "C(OP(=O)([O-])OP(O[C@H]1(OC([R3])[C@@H]([NH3+])C([R2])C([R1])1))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-AA-GLUTAMATE" "UDP-N-acetyl-α-D-muramoyl-L-alanyl-D-glutamate" ["UDP-MurNAc-L-ala-D-Glu"] "C28H39N5O23P2" 875.583 -4 "C[C@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C(N[C@H](CCC(=O)[O-])C(=O)[O-])=O"
"UDP-AAGM-DIAMINOHEPTANEDIOATE" "UDP-MurNAc-L-Ala-γ-D-Glu-meso-DAP" ["UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate", "UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-diaminopimelate", "UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimelate", "UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate", "UDP-MurNAc-L-Ala-γ-D-Glu-meso-A₂pm"] "C35H51N7O26P2" 1047.767 -4 "C[C@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)C(=O)[O-])=O"
"UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE" "UDP-N-acetyl-α-D-glucosamine-enolpyruvate" ["UDP-N-acetyl-3-O-(1-carboxyvinyl)-α-D-glucosamine", "UDP-N-acetyl-α-D-glucosamine-3-O-pyruvate ether", "UDP-N-acetyl-3-(1-carboxyvinyl)-α-D-glucosamine", "UDP-GlcNAc-pyruvate enol ether", "UDP-GlcNAc-enolpyruvate"] "C20H26N3O19P2" 674.382 -3 "C=C(O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C(=O)[O-]"
"UDP-D-GALACTO-14-FURANOSE" "UDP-α-D-galactofuranose" ["UDP-Galf", "UDP-D-galactofuranose", "UDP-α-D-galacto-1,4-furanose"] "C15H22N2O17P2" 564.289 -2 "C(O)[C@@H](O)[C@@H]3(O[C@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](O)[C@@H](O)3)"
"UDP-D-GLUCOSAMINE" "UDP-α-D-glucosamine" ["UDP-glucosamine", "UDP-D-glucosamine"] "C15H24N3O16P2" 564.313 -1 "C(O)[C@@H]1([C@@H](O)[C@H](O)[C@@H]([NH3+])[C@H](O1)OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"UDP-GLUCURONATE" "UDP-α-D-glucuronate" ["UDP-D-glucuronic acid", "UDP-glucuronic acid", "UDP-glucuronate", "uridine diphosphate glucuronate", "uridine diphosphate glucuronic acid", "UDP-D-glucuronate", "UDP-GlcA"] "C15H19N2O18P2" 577.265 -3 "C(OP(=O)([O-])OP(O[C@H]1(O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)1))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-GROUP" "UDP group" [] "C9H12N2O12P2" 402.148 -2 "C(OP(=O)([O-])OP(=O)([O-])O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"UDP-hex4-ulose" "a UDP-hex4-ulose" ["a UDP-4-dehydro-sugar"] null null -2 "C(OP(=O)([O-])OP(O[C@@H]1(C(C(C(C(O1)[R3])=O)[R2])[R1]))(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-L-ARA4-FORMYL-N" "UDP-4-deoxy-4-formamido-β-L-arabinopyranose" ["UDP-L-Ara4FN", "UDP-β-L-Ara4FN", "UDP-L-Ara4-Formyl-N", "UDP-β-(4-deoxy-4-formamido-L-arabinose)", "uridine 5''-diphospho-{beta}-4-deoxy-4-formamido-L-arabinose"] "C15H21N3O16P2" 561.289 -2 "C(OP(OP(O[C@H]1(OC[C@H](NC=O)[C@H](O)[C@@H](O)1))(=O)[O-])(=O)[O-])[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O)"
"UDP-L-arabinofuranose" "UDP-L-arabinofuranose" [] "C14H20N2O16P2" 534.263 -2 "C(O)[C@H]1([C@H](O)[C@@H](O)C(O1)OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"UDP-L-arabinopyranose" "UDP-L-arabinopyranose" [] "C14H20N2O16P2" 534.263 -2 "C3(OC(OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)3)"
"UDP-L-ARABINOSE" "UDP-L-arabinose" ["UDP-arabinose", "UDP-β-L-arabinose"] "C14H20N2O16P2" 534.263 -2 "C3(OC(OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)3)"
"UDP-MANNAC" "UDP-N-acetyl-α-D-mannosamine" ["uridine diphosphate N-acetylmannosamine", "uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-α-D-mannopyranosyl) ester", "UDP-acetylmannosamine", "UDP-ManNAc"] "C17H25N3O17P2" 605.342 -2 "CC(=O)N[C@H]3([C@@H](O)[C@H](O)[C@@H](CO)O[C@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])3)"
"UDP-MANNACA" "UDP-N-acetyl-α-D-mannosaminuronate" ["UDP-ManNAcA"] "C17H22N3O18P2" 618.318 -3 "CC(=O)N[C@H]1([C@@H](O)[C@@H]([C@@H](C([O-])=O)O[C@@H]1OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])O)"
"UDP-MURNAC-TETRAPEPTIDE" "UDP-MurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala" ["UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine", "UDP-MurNAc-tetrapeptide", "uridine 5'-pyrophosphoryl N-acetylmuramoyl-tetrapeptide"] "C38H56N8O27P2" 1118.845 -4 "C[C@H](NC([C@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C)=O)C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C([O-])=O)[NH3+])C(N[C@H](C)C(=O)[O-])=O)C(=O)[O-])=O"
"UDP-N-ACETYL-D-GLUCOSAMINE" "UDP-N-acetyl-α-D-glucosamine" ["UDP-2-acetamido-2-deoxy-D-glucose", "UDP-acetyl-D-glucosamine", "UDP-N-acetyl-glucosamine", "uridine diphosphate N-acetylglucosamine", "N-[2-[[[5-[(2,4-dioxo-1H-pyrimidin-1-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide", "UDP-2-acetamido-2-deoxy-α-D-glucose", "UDP-N-acetyl-D-glucosamine", "UDP-α-N-acetyl-D-glucosamine", "uridine 5'-diphospho-N--acetylglucosamine"] "C17H25N3O17P2" 605.342 -2 "CC(=O)N[C@H]3([C@@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])O[C@@H]([C@H]([C@@H]3O)O)CO)"
"UDP-N-ACETYL-GALACTOSAMINE" "UDP-N-acetyl-D-galactosamine" ["UDP-N-acetylgalactosamine", "uridine diphosphate N-acetylgalactosamine"] "C17H25N3O17P2" 605.342 -2 "CC(N[C@H]3(C(OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])O[C@@H]([C@@H]([C@@H]3O)O)CO))=O"
"UDP-N-ACETYLMURAMATE" "UDP-N-acetyl-α-D-muramate" ["dihydro-UDP-MurNAc", "dihydro-UDP-N-acetylmuramic acid", "dihydro-UDP-N-acetylmuramate", "uridine diphosphate N-acetylmuramic acid", "UDP-N-acetylmuramic acid", "UDP-N-acetyl-D-muramate", "UDP-MurNAc", "UDP-N-acetylmuramoyl", "-O-[(1R)-1-carboxyethyl]-2-acetoxy-2-deoxy-D-glucopyranose"] "C20H28N3O19P2" 676.397 -3 "C[C@@H](O[C@@H]3([C@@H](NC(=O)C)[C@@H](OP([O-])(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])=O)O[C@H](CO)[C@@H](O)3))C(=O)[O-]"
"UDP-N-acetylmuramoyl-Tripeptide" "a UDP-N-acetylmuramoyl-tripeptide" [] null null -3 "C[C@@H](C(=O)N[C@@H](C(=O)[O-])CCC(=O)N[C@@H](CCC[C@@H]([NH3+])[R])C([O-])=O)NC(=O)[C@@H](C)O[C@H]1([C@H](O)[C@@H](CO)O[C@@H]([C@H](NC(=O)C)1)OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"UDP-NAC-MANNOS" "UDP-N-acetyl-D-mannosaminouronate" ["UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate", "UDP-N-acetyl-D-mannosaminuronic acid"] "C17H22N3O18P2" 618.318 -3 "CC(=O)N[C@H]1([C@@H](O)[C@H](O)[C@@H](C([O-])=O)OC1OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"UDP-NAcMur-Peptides" "a UDP-N-acetylmuramoyl-pentapeptide" ["a UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-X- D-alanyl-D-alanine"] null null -3 "C[C@H](C(=O)N[C@H](C)C([O-])=O)NC(=O)[C@H](CCC[C@@H]([NH3+])[R])NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1([C@H](O)[C@@H](CO)O[C@@H]([C@H](NC(C)=O)1)OP(OP(OC[C@@H]3([C@H]([C@H]([C@H](n2(ccc(=O)[nH]c2=O))O3)O)O))(=O)[O-])(=O)[O-])"
"UDP-NAcMur-Tetrapeptides" "a UDP-N-acetylmuramoyl-tetrapeptide" ["a UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-X- D-D-alanine"] null null -3 "C[C@H](NC(=O)[C@@H](C)O[C@H]3([C@H](O)[C@@H](CO)O[C@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])[C@H](NC(C)=O)3))C(=O)N[C@H](CCC(N[C@@H](CCCC([R])[NH3+])C(=O)N[C@H](C)C([O-])=O)=O)C([O-])=O"
"UDP-OHMYR-ACETYLGLUCOSAMINE" "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetyl-α-D-glucosamine" ["UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine", "UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine"] "C31H51N3O19P2" 831.7 -2 "CCCCCCCCCCC[C@H](CC(O[C@@H]3([C@H]([C@@H](OP(=O)([O-])OP(=O)(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))[O-])O[C@@H]([C@H]3O)CO)NC(=O)C))=O)O"
"UDP-OHMYR-GLUCOSAMINE" "UDP-3-O-[(3R)-3-hydroxymyristoyl]-α-D-glucosamine" ["UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine", "UDP-3-O-(3-hydroxytetradecanoyl)glucosamine", "UDP-3-O-(3-hydroxymyristoyl)-α-D-glucosamine"] "C29H50N3O18P2" 790.671 -1 "CCCCCCCCCCC[C@H](CC(O[C@@H]3([C@H]([C@@H](OP(OP(OC[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O))(=O)[O-])(=O)[O-])O[C@@H]([C@H]3O)CO)[NH3+]))=O)O"
"UDP-sugar" "a UDP-sugar" [] null null -2 "C(OP(OP(O[R])([O-])=O)([O-])=O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"UMP" "UMP" ["uridylate", "5'-UMP", "uridine 5'-phosphate", "5'-uridylic acid (8CI)(9CI)", "uridine monophosphate", "uridine 5'-monophosphate", "uracil ribotide"] "C9H11N2O9P" 322.168 -2 "C(OP(=O)([O-])[O-])[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"Unbranched-1-6-Mannan" "an unbranched α-(1,6)-D-mannan" ["a fungal cell wall mannan backbone"] null null 0 "C(O)[C@H]1(O[C@H]([C@@H](O)[C@@H](O)[C@H](O[R1])1)OC[C@H]2(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)2)OC[C@H]3(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)3)OC[C@H]4(O[C@H]([C@@H](O)[C@@H](O)[C@H](O)4)O[R2]))))"
"Uncharged-polar-amino-acids" "an uncharged polar amino acid" [] null null 0 null
"undecaprenyl" "all-trans-undecaprenyl group" [] "C55H90" 751.316 0 "C/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C"
"UNDECAPRENYL-DIPHOSPHATE" "di-trans,octa-cis-undecaprenyl diphosphate" ["di-trans-poly-cis-undecaprenyl diphosphate", "undecaprenyl-PP (ambiguous)", "bactoprenyl pyrophosphate", "undecaprenyl pyrophosphate (ambiguous)", "UPP (ambiguous)", "C₅₅-PP (ambiguous)", "Und-PP"] "C55H89O7P2" 924.251 -3 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/COP(=O)([O-])OP(=O)([O-])[O-]"
"UNDECAPRENYL-P" "all-trans-undecaprenyl phosphate" [] "C55H89O4P" 845.279 -2 "CC(C)=CCCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/COP([O-])([O-])=O"
"UNKNOWN" "an unknown compound" ["unknown"] null null 0 null
"Unknown-Inducers" null ["an unknown inducer", "unknown inducer"] null null 0 null
"Unknown-Quinols" "an unknown quinol" [] null null 0 null
"Unknown-Quinones" "an unknown quinone" [] null null 0 null
"Unsaturated-aldehydes" "an α,β-unsaturated aldehyde" [] null null 0 "C(=O)/C=C/[R]"
"Unsaturated-carbonyl-compounds" "an α,β-unsaturated carbonyl compound" [] null null 0 "C(=O)([R1])/C=C/[R2]"
"Unsaturated-Fatty-Acids" "an unsaturated fatty acid" [] null null 0 null
"Unsaturated-Fatty-Acyl-CoAs" "an unsaturated fatty acyl-CoA" [] null null 0 null
"Unsaturated-Pyranuronate" "a 4,5-unsaturated pyranuronate" [] "C6H7O6" 175.118 -1 "C(C1(\OC(C(C(\C=1)O)O)O))([O-])=O"
"Unspecified-Degradation-Products" "[unspecified degradation products]" [] null null 0 null
"Unspecified-Ion-Or-Solute" "non-specific ion/solute" [] null null 0 null
"Unstable-RecA-Filament-DNA-Complex" "an unstable RecA filament-DNA complex" [] null null 0 null
"Upper-case-I-antigens" "an I antigen" ["an N-acetyl-β-D-galactosyl-1,4-[β-D-galactosyl-1,4-N-acetyl-β-D-glucosyl-1,6]-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-[glycoprotein]", "an N-acetyl-β-D-galactosyl-(1,4)-[β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosyl-(1,6)]-N-acetyl-β-D-glucosaminyl-(1,3)-β-D-galactosyl-(1,4)-N-acetyl-β-D-glucosaminyl-R", "an I histo-blood group antigen", "a β-D-Gal-(1→4)-β-D-GlcNAc-(1→3)-[β-D-Gal-(11→4)-β-D-GlcNAc-(1->6)]-β-D-Gal-(1→4)-β-D-GlcNAc-R"] null null 0 "CC(=O)N[C@H]6([C@H](O[R])O[C@H](CO)[C@@H](O[C@@H]5(O[C@H](CO[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)1))[C@H](O)[C@@H](NC(C)=O)2))[C@H](O)[C@H](O[C@@H]4(O[C@H](CO)[C@@H](O[C@@H]3(O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)3))[C@H](O)[C@@H](NC(C)=O)4))[C@@H](O)5))[C@H](O)6)"
"URACIL" "uracil" ["U", "2,4-(1H,3H)-pyrimidinedione"] "C4H4N2O2" 112.088 0 "c1(cc([nH]c(=O)[nH]1)=O)"
"Uracil-54-in-tRNA" "a uracil⁵⁴ in tRNA" ["a tRNA containing uracil at position 54", "a tRNA uracil⁵⁴"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil-6666-apolipoprotein-B-mRNAs" "a uracil⁶⁶⁶⁶ in apolipoprotein B mRNA" [] null null -2 "C(OP(=O)([O-])O[an apolipoprotein B mRNA])[C@H]2(O[C@@H](n1(c([nH]c(cc1)=O)=O))[C@H](O)[C@H](OP(=O)(O[an apolipoprotein B mRNA])[O-])2)"
"Uracil-8-In-tRNAs" "a uracil⁸ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil-Analogues" "a uracil analogue" [] null null 0 null
"Uracil-In-Single-Stranded-DNAs" "a uracil in single-stranded DNA" [] null null -2 "C(OP(=O)([O-])O[a single stranded DNA])[C@H]2(O[C@@H](n1(c([nH]c(cc1)=O)=O))[C@H](O)[C@H](OP(=O)(O[a single stranded DNA])[O-])2)"
"Uracil-Nucleotides" "a uracil nucleotide" [] null null 0 null
"Uracil-tRNAs" "a uracil in tRNA" ["tRNA containing uracil"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil16-in-tRNAs" "a uracil¹⁶ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil17-in-tRNAs" "a uracil¹⁷ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil20-in-tRNAs" "a uracil²⁰ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil20a-in-tRNAs" "a uracil^20a in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil20b-in-tRNAs" "a uracil^20b in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uracil47-in-tRNAs" "a uracil⁴⁷ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"URATE" "urate" ["2,6,8-trioxypurine", "purine-2,6,8-(1H,3H,9H)-trione", "7,9-dihydro-1H-purine-2,6,8(3H)-trione"] "C5H4N4O3" 168.112 0 "c12([nH]c(=O)[nH]c1c(=O)[nH]c(=O)[nH]2)"
"UREA" "urea" ["bromisovalum", "carmol", "basodexan", "carbamide"] "CH4N2O" 60.055 0 "C(=O)(N)N"
"Ureido-Compounds" "a ureido compound" ["a (carbamoylamino) compound"] null null 0 null
"Ureidocarboxylates" "an ureidocarboxylate" ["a (carbamoylamino)carboxylate"] null null 0 null
"URIDINE" "uridine" [] "C9H12N2O6" 244.204 0 "C(O)[C@@H]2([C@H]([C@H]([C@H](n1(ccc(=O)[nH]c1=O))O2)O)O)"
"Uridine-Nucleotides" "a uridine nucleotide" [] null null 0 null
"Uridine2479-in-23S-rRNA" "a uridine²⁴⁷⁹ in 23S rRNA" [] null null -2 "C(OP(=O)([O-])O[a 23S rRNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a 23S rRNA])[O-])2)"
"Uridine31-in-tRNA" "a uridine³¹ in tRNA" [] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uridine32-in-tRNA" "a uridine³² in tRNA" ["a tRNA uridine³²"] null null -2 "C(OP(=O)([O-])O[a transfer RNA])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a transfer RNA])[O-])2)"
"Uridine44-in-tRNA-Ser" "a uridine⁴⁴ in tRNA^ser" [] null null -2 "C(OP(=O)([O-])O[a tRNA^ser])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a tRNA^ser])[O-])2)"
"Uridine47-in-tRNAPhe" "a uridine⁴⁷ in tRNA^Phe" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Phe])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c(=O)1))[C@H](O)[C@H](OP(=O)(O[a tRNA^Phe])[O-])2)"
"Uronate-Phosphate" "a uronate phosphate" ["a uronic acid phosphate"] null null 0 null
"Uronates" "a uronate" ["a uronic acid"] null null 0 null
"UROPORPHYRINOGEN-III" "uroporphyrinogen-III" ["uroporphyrinogen III"] "C40H36N4O16" 828.742 -8 "C(=O)([O-])CCc3(c(c2(Cc5([nH]c(Cc4([nH]c(Cc1([nH]c(c(c1CC(=O)[O-])CCC(=O)[O-])Cc([nH]2)3))c(CC(=O)[O-])c4CCC(=O)[O-]))c(CC([O-])=O)c(CCC(=O)[O-])5)))CC(=O)[O-])"
"UROPORPHYRIN_III" "uroporphyrin III" [] "C40H30N4O16" 822.694 -8 "C([O-])(=O)CCC3(\C4(/C=c1(c(CCC([O-])=O)c(CC([O-])=O)c(\[nH]1)=C\C2(\C(/CCC([O-])=O)=C(CC([O-])=O)/C(/N=2)=C/c5(c(CCC([O-])=O)c(CC([O-])=O)c(\C=C(C(/CC([O-])=O)=3)/N=4)[nH]5)))))"
"Urushiol" "an urushiol" [] null null 0 "c1(cc([R])c(O)c(O)c1)"
"UTP" "UTP" ["uridine-triphosphate", "uridine-5'-triphosphate", "uridylate"] "C9H11N2O15P3" 480.112 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2(O[C@@H](n1(ccc(=O)[nH]c1=O))[C@H](O)[C@H](O)2)"
"V+5" "V⁵⁺" ["vanadium(5+)", "vanadium", "vanadium (5+)", "vanadium 5+", "vanadium ion (V5+)"] "V" 50.94 5 "[V+5]"
"Vaccenate" "a vaccenate" ["octadec-11-enoate", "11-octadecenoate", "a vaccenic acid"] "C18H33O2" 281.457 -1 "CCCCCC/C=C/CCCCCCCCCC([O-])=O"
"Vaccenoyl-Lipid" "a [glycerolipid]-vaccenate" [] null null 0 "CCCCCC\C=C/CCCCCCCCCC([a glycerolipid])=O"
"VAL" "L-valine" ["V", "valine", "L-val"] "C5H11NO2" 117.147 0 "CC(C)[C@H]([NH3+])C([O-])=O"
"Val-tRNA1-Adenine37" "adenine³⁷ in tRNA₁^val" [] null null -2 "C(OP(=O)([O-])O[a tRNA^Val])[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](OP(=O)(O[a tRNA^Val])[O-])3)"
"Val-tRNA1-N6-MeAdenine37" "an N⁶-methyladenine³⁷ in tRNA₁^val" [] null null -2 "CNc1(ncnc2(n(cnc12)[C@@H]3(O[C@H](COP(=O)([O-])O[a tRNA^Val])[C@@H](OP(=O)(O[a tRNA^Val])[O-])[C@@H](O)3)))"
"VANILLATE" "vanillate" ["4-hydroxy-3-methoxybenzoate", "vanillic acid", "4-hydroxy-3-methoxybenzoic acid"] "C8H7O4" 167.141 -1 "COc1(cc(ccc(O)1)C(=O)[O-])"
"VANILLIN" "vanillin" ["4-hydroxy-3-methoxybenzaldehyde"] "C8H8O3" 152.149 0 "COc1(c(ccc(C=O)c1)O)"
"Vernolates" "vernolate" ["12,13-epoxy-9-cis-octadecenoic acid", "12,13-epoxy-9-cis-octadecenoate", "vernolic acid", "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid", "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acids", "12(13)-EpOME", "(9Z)-12,13-epoxyoctadecenoic acid", "12,13-cis-epoxyoctadecenoic acid", "cis-12,13-ep, 9c-18:1", "cis-12,13-epoxy-9-octadecenoic acid", "isoleukotoxin", "(±)12(13)-EpOME", "(±)vernolate"] "C18H31O3" 295.441 -1 "CCCCCC1(OC(C\C=C/CCCCCCCC(=O)[O-])1)"
"Very-long-Chain-234-Saturated-acyl-CoAs" "a very-long-chain 2,3,4-saturated fatty acyl CoA" [] null null -4 "C(CCCCCCCCCCCCCCCCCCCCCC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Very-Long-Chain-234-Saturated-FAs" "a very-long-chain 2,3,4-saturated fatty acid" [] null null -1 "C(CCCCCCCCCCCCCCCCCCCCCC([O-])=O)[R]"
"Very-Long-Chain-3-Hydroxy-Fatty-Acyl-CoAs" "a very-long-chain 3-hydroxy fatty acyl-CoA" [] null null -4 "C(CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])[R]"
"Very-Long-Chain-3-Hydroxyacyl-CoAs" "a very-long-chain (3R)-3-hydroxyacyl-CoA" [] null null -4 "C(CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Very-Long-Chain-3-Oxo-fatty-Acids" "a very long chain 3-oxo-fatty acid" ["a 3-oxo-very long chain-fatty acid"] null null -1 "C(CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-])[R]"
"Very-Long-Chain-3S-Hydroxyacyl-CoAs" "a very-long-chain (3S)-3-hydroxyacyl-CoA" [] null null -4 "C([R])[C@H](O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O"
"Very-Long-Chain-Alcohols" "a very-long-chain fatty alcohol" [] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCCO)[R]"
"Very-Long-Chain-Aldehydes" "a very-long-chain fatty aldehyde" ["a very-long-chain aldehyde"] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCC=O)[R]"
"Very-Long-Chain-Alkanes" "a very long-chain alkane" [] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCC)[R]"
"Very-long-chain-fatty-acids" "a very-long-chain fatty acid" ["VLCFA"] null null -1 "C(CCCCCCCCCCCCCCCCCCCCCC([O-])=O)[R]"
"VERY-LONG-CHAIN-FATTY-ACYL-AMPs" "a very long chain fatty-acyl adenylate ester" [] null null -1 "C(CCCCCCCCCCCCCCCCCCCCCC(OP(OC[C@H]3(O[C@@H](n1(c2(c(nc1)c(N)ncn2)))[C@H](O)[C@H](O)3))([O-])=O)=O)[R]"
"VERY-LONG-CHAIN-FATTY-ACYL-COA" "a very-long-chain fatty acyl-CoA" ["a very-long-chain fatty acyl-coenzyme A", "a very-long-chain acyl-CoA"] null null -4 "C(CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@@H]1([C@@H](OP([O-])(=O)[O-])[C@@H](O)[C@@H](O1)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])[R]"
"Very-Long-Chain-oxoacyl-CoAs" "a very-long-chain 3-oxoacyl-CoA" [] null null -4 "C(CCCCCCCCCCCCCCCCCCCC(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"Very-Long-Chain-Trans-23-Dehydroacyl-CoA" "a very-long-chain (2E)-2-enoyl-CoA" ["a very-long-chain trans-2,3-didehydroacyl-CoA", "a very-long-chain trans-2-enoyl-CoA", "a very-long-chain trans-Δ²-enoyl-CoA", "a very-long-chain trans-didehydroacyl-CoA", "a very-long-chain trans-2,3-dehydroacyl-CoA"] null null -4 "C(CCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OP(=O)(OC[C@H]1(O[C@H]([C@@H]([C@@H]1OP([O-])(=O)[O-])O)n3(c2(c(c(N)ncn2)nc3))))[O-])[O-])=O)[R]"
"VIM-2" "a VIM-2 epitope" ["αNeuNAc-(2→3)-βGal-(1→4)-βGlcNAc-(1→3)-βGal-(1→4)-[αFuc-(1→3)-βGlcNAc]-R", "NeuNAca2→3Galβl→4GlcNAcβ1→3Galβl→4[Fuca(l→3)GlcNAc]-R"] null null -1 "C[C@@H]6(O[C@@H](O[C@@H]5([C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@@H](O[C@H]4([C@H](O)[C@@H](O[C@@H]3(O[C@H](CO)[C@@H](O[C@@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@]1(C(=O)[O-])(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO))[C@@H](O)2))[C@H](O)[C@@H](NC(C)=O)3))[C@@H](O)[C@@H](CO)O4))5)O[R]))[C@H]([C@@H]([C@@H]6O)O)O)"
"Vitamin-A" "an A vitamin" ["a vitamin A"] null null 0 null
"Vitamin-E" "an E vitamin" ["a tocochromenol", "a vitamin E"] null null 0 "C[C@@]1(Oc2(c(CC1)c(c(c(c2[R2])[R3])O)[R1]))C[R4]"
"Vitamins-B6" "a vitamin B6" [] null null 0 null
"VLC-alcohol-LC-acyl-ester" "a very-long-chain alcohol--long-chain acyl wax ester" [] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[R2])[R]"
"VLC-alcohol-VLC-acyl-ester" "a very-long-chain alcohol--very-long-chain acyl wax ester" [] null null 0 "C(CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC[R])[R]"
"WATER" "H₂O" ["H2O", "hydrogen oxide", "water"] "H2O" 18.015 0 "O"
"Wax-Esters" "a wax ester" [] null null 0 "C([R1])CCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[R2]"
"Wnt-Protein-L-serine" "a [Wnt protein]-L-serine" [] null null 0 "C([C@@H](N[a Wnt protein])CO)([a Wnt protein])=O"
"Wnt-Protein-O-9Z-hexadecenoyl-L-serine" "a [Wnt protein]-O-palmitoleoyl-L-serine" ["a [Wnt protein]-O-(9Z)-hexadecenoyl-L-serine"] null null 0 "CCCCCC\C=C/CCCCCCCC(OC[C@@H](C([a Wnt protein])=O)N[a Wnt protein])=O"
"X-DARA-HEX-2:5_2:KETO" "x-dara-HEX-2:5|2:keto" ["D-Fruf"] null null 0 null
"X-DARA-PEN-1:4" "x-dara-PEN-1:4" ["D-Araf"] null null 0 null
"X-DGAL-HEX-1:5" "x-dgal-HEX-1:5" ["D-Galp"] null null 0 null
"X-DGAL-HEX-1:5_6:A" "x-dgal-HEX-1:5|6:a" ["D-GalA"] null null 0 null
"X-DGLC-HEX-1:4" "x-dglc-HEX-1:4" ["Glcf"] null null 0 null
"X-DGLC-HEX-1:5" "x-dglc-HEX-1:5" ["D-Glcp"] null null 0 null
"X-DGLC-HEX-1:5_6:A" "x-dglc-HEX-1:5|6:a" ["D-GlcA"] null null 0 null
"X-DGLC-HEX-1:5_6:D" "x-dglc-HEX-1:5|6:d" ["D-Quip"] null null 0 null
"X-DGLC-HEX-X:X" "x-dglc-HEX-x:x" [] null null 0 null
"X-DGRO-DGAL-NON-2:6_1:A_2:KETO_3:D" "x-dgro-dgal-NON-2:6|1:a|2:keto|3:d" [] null null 0 null
"X-DMAN-HEX-1:4" "x-dman-HEX-1:4" [] null null 0 null
"X-DMAN-HEX-1:5" "x-dman-HEX-1:5" ["D-Manp"] null null 0 null
"X-DMAN-HEX-X:X" "x-dman-HEX-x:x" [] null null 0 null
"X-DXYL-PEN-1:5" "x-dxyl-PEN-1:5" ["D-Xylp"] null null 0 null
"X-HEP-1:5" "x-HEP-1:5" [] null null 0 null
"X-HEP-X:X" "x-HEP-x:x" [] null null 0 null
"X-HEX-1:5" "x-HEX-1:5" [] null null 0 null
"X-LARA-PEN-1:4" "x-lara-PEN-1:4" ["L-Araf"] null null 0 null
"X-LGAL-HEX-1:5" "x-lgal-HEX-1:5" ["L-Galp"] null null 0 null
"X-LGAL-HEX-1:5_6:D" "x-lgal-HEX-1:5|6:d" ["L-Fucp"] null null 0 null
"X-LIDO-HEX-1:5_6:A" "x-lido-HEX-1:5|6:a" ["L-IdoA"] null null 0 null
"X-LMAN-HEX-1:5_6:D" "x-lman-HEX-1:5|6:d" ["L-Rhap"] null null 0 null
"X-PEN-1:4" "x-PEN-1:4" ["Pen"] null null 0 null
"Xanthan" "xanthan" ["xanthan gum"] null null -4 "CC(=O)OC[C@H]4(O[C@@H]([C@@H](O[C@@H]3(O[C@H](C([O-])=O)[C@@H](O[C@@H]1(O[C@@H]2(COC(C)(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)1)2)))[C@H](O)[C@@H](O)3))[C@@H](O)[C@H](O)4)O[C@H]5([C@H]([R2])[C@@H](CO)O[C@H]([C@H](O)5)O[C@H]6([C@H](O)[C@@H](O)[C@H](O[C@H](CO)6)O[C@H]%11([C@H](O[C@H]%10(O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H](O[C@@H]9(O[C@H](C([O-])=O)[C@@H](O[C@@H]7(O[C@@H]8(COC(C)(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)7)8)))[C@H](O)[C@@H](O)9))%10))[C@@H](O)[C@@H](O[C@H](CO)%11)O[C@H]%12([C@H](O)[C@@H](O)[C@H](O[C@H](CO)%12)[R1])))))"
"XANTHINE" "xanthine" ["2,6-dioxopurine"] "C5H4N4O2" 152.112 0 "c12([nH]c(=O)[nH]c(c1nc[nH]2)=O)"
"Xanthophylls" "a xanthophyll" [] null null 0 null
"XANTHOSINE" "xanthosine" ["9 β-D-ribofuranosylxanthine", "xanthine riboside"] "C10H12N4O6" 284.228 0 "C(O)[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(=O)[nH]2)))[C@H](O)[C@H](O)3)"
"XANTHOSINE-5-PHOSPHATE" "XMP" ["(9-D-ribosylxanthine) 5'-phosphate", "xanthosine 5-phosphate", "xanthosine 5'-phosphate", "xanthosine-5-P", "xanthosine-5'-P", "9-(5-phospho-β-D-ribosyl)xanthine", "xanthine ribotide", "xanthosine 5'-monophosphate"] "C10H11N4O9P" 362.192 -2 "C(OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(=O)[nH]2)))[C@H](O)[C@H](O)3)"
"XDP" "XDP" ["xanthosine diphosphate"] "C10H11N4O12P2" 441.164 -3 "C(OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(=O)[nH]2)))[C@H](O)[C@H](O)3)"
"XLFG-Xyloglucans" "an XLFG xylogulcan" ["a xyloglucan modified with galactose and fucose side chains"] null null 0 "C[C@@H]%10([C@H](O)[C@H](O)[C@@H](O)[C@H](O[C@H]9([C@H](O[C@@H]1([C@@H](O)[C@H](O)CO[C@@H]1OC[C@H]3(O[C@@H](O[C@H]2([C@H](O)[C@@H](O)[C@H](O[R2])O[C@H](CO)2))[C@H](O)[C@@H](O)[C@@H]3O[C@@H]6(O[C@H](CO[C@H]5(OC[C@@H](O)[C@H](O)[C@@H](O[C@@H]4(O[C@H](O)[C@H](O)[C@H](O)[C@@H](O)4))5))[C@H]([C@H](O)[C@@H](O)6)O[C@@H]8(O[C@H](CO[C@H]7(OC[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O[R1])[C@H](O)[C@@H](O)8)))))O[C@H](O)[C@H](O)[C@H](O)9))O%10)"
"XTP" "XTP" ["xanthosine 5' triphosphate"] "C10H11N4O15P3" 520.136 -4 "C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]3(O[C@@H](n1(c2(c(nc1)c(=O)[nH]c(=O)[nH]2)))[C@H](O)[C@H](O)3)"
"Xyl-Glc-EGF-like-domain" "a [protein with EGF-like domain]-3-O-[α-D-xylosyl-(1→3)-β-D-glucosyl]-L-serine" ["Xyl-α(1-3)-Glc-β-[EGF-like domain protein]"] null null 0 "C([C@@H](N[a protein with EGF-like domain])CO[C@@H]2(O[C@H](CO)[C@@H](O)[C@H](O[C@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)2))([a protein with EGF-like domain])=O"
"Xyl-Xyl-Glc-EGF-like-domain" "a [protein with EGF-like domain]-3-O-[α-D-xylosyl-(1→3)-α-D-xylosyl-(1→3)-β-D-glucosyl]-L-serine" [] null null 0 "C([C@@H](N[a protein with EGF-like domain])CO[C@@H]3(O[C@H](CO)[C@@H](O)[C@H](O[C@H]2(OC[C@@H](O)[C@H](O[C@H]1(OC[C@@H](O)[C@H](O)[C@@H](O)1))[C@@H](O)2))[C@@H](O)3))([a protein with EGF-like domain])=O"
"Xylans" "a xylan" [] null null 0 null
"Xylarates" "a xylarate" [] null null 0 null
"XYLITOL" "xylitol" ["(2R,3R,4S)-pentane-1,2,3,4,5-pentaol"] "C5H12O5" 152.147 0 "C(O)[C@H](O)[C@@H](O)[C@H](O)CO"
"Xylogalacturonan" "a xylogalacturonan" [] null null -3 "C([C@H]2(O[C@@H]([C@@H]([C@@H](O[C@H]1([C@H](O)[C@@H](O)[C@H](O)CO1))[C@H]2[R1])O)O[C@H]3([C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]4([C@H](O[C@@H]([C@@H]([C@H]4O[C@H]5([C@H](O)[C@@H](O)[C@H](O)CO5))O)[R2])C([O-])=O))C([O-])=O)))(=O)[O-]"
"Xyloglucan" "a xyloglucan" [] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3(O[C@H](CO[C@H]2(OC[C@@H](O)[C@H](O)[C@@H](O[R5])2))[C@H]([C@H](O)[C@@H](O)3)O[C@@H]5(O[C@H](CO[C@H]4(OC[C@@H](O)[C@H](O)[C@@H](O[R4])4))[C@H]([C@H](O)[C@@H](O)5)O[C@@H]7(O[C@H](CO[C@H]6(OC[C@@H](O)[C@H](O)[C@@H](O[R3])6))[C@@H](O[R1])[C@H](O)[C@@H](O)7))))"
"Xyloglucan-oligosaccharides" "a xyloglucan oligosaccharide" ["an oligoxyloglucan"] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3(O[C@H](CO[C@H]2(OC[C@@H](O)[C@H](O)[C@@H](O[R5])2))[C@H]([C@H](O)[C@@H](O)3)O[C@@H]5(O[C@H](CO[C@H]4(OC[C@@H](O)[C@H](O)[C@@H](O[R4])4))[C@H]([C@H](O)[C@@H](O)5)O[C@@H]7(O[C@H](CO[C@H]6(OC[C@@H](O)[C@H](O)[C@@H](O[R3])6))[C@@H](O[R1])[C@H](O)[C@@H](O)7))))"
"Xyloglucan-tetraose" "a xyloglucan cellotetraose" [] null null 0 "C(O)[C@H]1(O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3(O[C@H](CO[C@H]2(OC[C@@H](O)[C@H](O)[C@@H](O[R3])2))[C@H]([C@H](O)[C@@H](O)3)O[C@@H]5(O[C@H](CO[C@H]4(OC[C@@H](O)[C@H](O)[C@@H](O[R2])4))[C@H]([C@H](O)[C@@H](O)5)O[C@@H]7(O[C@H](CO[C@H]6(OC[C@@H](O)[C@H](O)[C@@H](O[R1])6))[C@@H](O)[C@H](O)[C@@H](O)7))))"
"Xyloglucans-Galactose-2" "an XLXG xylogulcan" ["a xyloglucan with galactose side chain at position 2"] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3(O[C@H](CO[C@H]2(OC[C@@H](O)[C@H](O)[C@@H](O)2))[C@H]([C@H](O)[C@@H](O)3)O[C@@H]6(O[C@H](CO[C@H]5(OC[C@@H](O)[C@H](O)[C@@H](O[C@@H]4(O[C@H](O)[C@H](O)[C@H](O)[C@@H](O)4))5))[C@H]([C@H](O)[C@@H](O)6)O[C@@H]8(O[C@H](CO[C@H]7(OC[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O[R1])[C@H](O)[C@@H](O)8))))"
"Xyloglucans-Galactose-23" "an XLLG xylogulcan" ["a xyloglucan with galactose side chain at positions 2 and 3"] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]4(O[C@H](CO[C@H]3(OC[C@@H](O)[C@H](O)[C@@H](O[C@@H]2(O[C@H](O)[C@H](O)[C@H](O)[C@@H](O)2))3))[C@H]([C@H](O)[C@@H](O)4)O[C@@H]7(O[C@H](CO[C@H]6(OC[C@@H](O)[C@H](O)[C@@H](O[C@@H]5(O[C@H](O)[C@H](O)[C@H](O)[C@@H](O)5))6))[C@H]([C@H](O)[C@@H](O)7)O[C@@H]9(O[C@H](CO[C@H]8(OC[C@@H](O)[C@H](O)[C@@H](O)8))[C@@H](O[R1])[C@H](O)[C@@H](O)9))))"
"Xyloglucans-Galactose-3" "an XXLG xylogulcan" ["a xyloglucan with galactose side chain at position 3"] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]4(O[C@H](CO[C@H]3(OC[C@@H](O)[C@H](O)[C@@H](O[C@@H]2(O[C@H](O)[C@H](O)[C@H](O)[C@@H](O)2))3))[C@H]([C@H](O)[C@@H](O)4)O[C@@H]6(O[C@H](CO[C@H]5(OC[C@@H](O)[C@H](O)[C@@H](O)5))[C@H]([C@H](O)[C@@H](O)6)O[C@@H]8(O[C@H](CO[C@H]7(OC[C@@H](O)[C@H](O)[C@@H](O)7))[C@@H](O[R1])[C@H](O)[C@@H](O)8))))"
"Xyloglucans-Xylose" "an XXXG xylogulcan" ["a xylose-only xyloglucan"] null null 0 "C(O)[C@H]1(O[C@@H](O[R2])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3(O[C@H](CO[C@H]2(OC[C@@H](O)[C@H](O)[C@@H](O)2))[C@H]([C@H](O)[C@@H](O)3)O[C@@H]5(O[C@H](CO[C@H]4(OC[C@@H](O)[C@H](O)[C@@H](O)4))[C@H]([C@H](O)[C@@H](O)5)O[C@@H]7(O[C@H](CO[C@H]6(OC[C@@H](O)[C@H](O)[C@@H](O)6))[C@@H](O[R1])[C@H](O)[C@@H](O)7))))"
"Xylosides" "a xyloside" [] null null 0 null
"Xylulose" "xylulose" [] "C5H10O5" 150.131 0 "C(O)C(O)C(O)C(=O)CO"
"XYLULOSE-5-PHOSPHATE" "D-xylulose 5-phosphate" ["xylulose 5-phosphate", "xylulose-phosphate", "D-xylulose-5-P", "xylulose-P"] "C5H9O8P" 228.095 -2 "C(OP([O-])(=O)[O-])[C@@H](O)[C@H](O)C(=O)CO"
"yW-58" "7-[(3S)-4-methoxy-(3-amino-3-carboxypropyl)]-wyosine³⁷ in tRNA^Phe" ["yW-58 in tRNA^Phe", "7-(3-amino-3-methylcarboxypropyl)-wyosine³⁷ in tRNA^Phe"] null null -1 "Cc1(nc3(n(c(CC[C@H]([NH3+])C(=O)OC)1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"yW-72" "7-[(3S)-(3-amino-3-carboxypropyl)]-wyosine³⁷ in tRNA^Phe" ["yW-72 in tRNA^Phe"] null null -2 "Cc1(nc3(n(c(CC[C@H]([NH3+])C(=O)[O-])1)c(=O)c2(ncn(c2n(C)3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"yW-86" "7-[(3S)-3-amino-3-carboxypropyl]-4-demethylwyosine³⁷ in tRNA^Phe" ["yW86 in tRNA^Phe", "4-demethyl-7-(3-amino-3-carboxypropyl)wyosine³⁷ in tRNA^Phe"] null null -2 "Cc1(nc3(n(c(CC[C@H]([NH3+])C(=O)[O-])1)c(=O)c2(ncn(c2[nH]3)[C@@H]4(O[C@H](COP(=O)([O-])O[a tRNA^Phe])[C@@H](OP(=O)(O[a tRNA^Phe])[O-])[C@@H](O)4))))"
"Zealexins" "a zealexin" [] null null 0 null
"ZN+2" "Zn²⁺" ["zinc(II)", "Zn(II) (incorrect)", "Zn^II"] "Zn" 65.38 2 "[Zn+2]"
"Zymosan" "zymosan" [] null null 0 "C([C@H]3(O[C@@H](O[C@@H]2([C@H]([C@H](O[C@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[R2])CO)O))O[C@@H]([C@H]2O)CO)O))[C@@H]([C@H]([C@@H]3O)O[R1])O))O"}