format-version: 1.2 data-version: releases/2022-05-16 date: 12:05:2020 14:21 saved-by: midori auto-generated-by: OBO-Edit 2.3.1 subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" subsetdef: abnormal_slim "" subsetdef: absent_slim "" subsetdef: added_for_HCA "" subsetdef: Alliance_of_Genome_Resources "" subsetdef: attribute_slim "" subsetdef: biosapiens "" subsetdef: cell_quality "" subsetdef: cumbo "" subsetdef: developmental_classification "" subsetdef: disposition_slim "" subsetdef: early_development "" subsetdef: efo_slim "" subsetdef: emapa_ehdaa2 "" subsetdef: functional_classification "" subsetdef: gocheck_do_not_annotate "" subsetdef: gocheck_do_not_manually_annotate "" subsetdef: goslim_agr "" subsetdef: goslim_aspergillus "" subsetdef: goslim_candida "" subsetdef: goslim_chembl "" subsetdef: goslim_drosophila "" subsetdef: goslim_flybase_ribbon "" subsetdef: goslim_generic "" subsetdef: goslim_metagenomics "" subsetdef: goslim_mouse "" subsetdef: goslim_pir "" subsetdef: goslim_plant "" subsetdef: goslim_pombe "" subsetdef: goslim_synapse "" subsetdef: goslim_yeast "" subsetdef: grouping_class "" subsetdef: hpo_slim "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_gp2term "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_ontology "" subsetdef: http://purl.obolibrary.org/obo/valid_for_gocam "" subsetdef: inconsistent_with_fma "" subsetdef: major_organ "" subsetdef: mpath_slim "" subsetdef: non_informative "" subsetdef: organ_slim "" subsetdef: pheno_slim "" subsetdef: phenotype_rcn "" subsetdef: qc_do_not_annotate "Term not to be used for direct annotation" subsetdef: qc_do_not_manually_annotate "Term not to be used for direct manual annotation" subsetdef: relational_slim "" subsetdef: ro-eco "" subsetdef: RO:0002259 "" subsetdef: scalar_slim "" subsetdef: SOFA "" subsetdef: uberon_slim "" subsetdef: ubprop:upper_level "" subsetdef: upper_level "" subsetdef: value_slim "" subsetdef: vertebrate_core "" default-namespace: fission_yeast_phenotype remark: svn version: $Revision: 303 $ ontology: fypo property_value: http://purl.org/dc/elements/1.1/description "A formal ontology of phenotypes observed in fission yeast." xsd:string property_value: http://purl.org/dc/elements/1.1/title "Fission Yeast Phenotype Ontology (FYPO)" xsd:string property_value: http://purl.org/dc/terms/license https://creativecommons.org/licenses/by/4.0/ property_value: IAO:0000700 FYPO:0000001 property_value: owl:versionInfo "2022-05-16" xsd:string [Term] id: BFO:0000001 name: entity property_value: BFO:0000179 "entity" xsd:string property_value: BFO:0000180 "Entity" xsd:string property_value: editor_note "BFO 2 Reference: In all areas of empirical inquiry we encounter general terms of two sorts. First are general terms which refer to universals or types:animaltuberculosissurgical procedurediseaseSecond, are general terms used to refer to groups of entities which instantiate a given universal but do not correspond to the extension of any subuniversal of that universal because there is nothing intrinsic to the entities in question by virtue of which they – and only they – are counted as belonging to the given group. Examples are: animal purchased by the Emperortuberculosis diagnosed on a Wednesdaysurgical procedure performed on a patient from Stockholmperson identified as candidate for clinical trial #2056-555person who is signatory of Form 656-PPVpainting by Leonardo da VinciSuch terms, which represent what are called ‘specializations’ in [81" xsd:string property_value: editor_note "Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000004", comment="per discussion with Barry Smith", http://www.w3.org/2000/01/rdf-schema#seeAlso="http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf"} property_value: IAO:0000112 "Julius Caesar" xsd:string property_value: IAO:0000112 "the Second World War" xsd:string property_value: IAO:0000112 "Verdi’s Requiem" xsd:string property_value: IAO:0000112 "your body mass index" xsd:string property_value: IAO:0000600 "An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/001-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000002 name: continuant def: "An entity that exists in full at any time in which it exists at all, persists through time while maintaining its identity and has no temporal parts." [] is_a: BFO:0000001 ! entity disjoint_from: BFO:0000003 ! occurrent relationship: part_of BFO:0000002 ! continuant property_value: BFO:0000179 "continuant" xsd:string property_value: BFO:0000180 "Continuant" xsd:string property_value: editor_note "BFO 2 Reference: Continuant entities are entities which can be sliced to yield parts only along the spatial dimension, yielding for example the parts of your table which we call its legs, its top, its nails. ‘My desk stretches from the window to the door. It has spatial parts, and can be sliced (in space) in two. With respect to time, however, a thing is a continuant.’ [60, p. 240" xsd:string property_value: editor_note "Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000007"} property_value: IAO:0000600 "A continuant is an entity that persists, endures, or continues to exist through time while maintaining its identity. (axiom label in BFO2 Reference: [008-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/008-002"} property_value: IAO:0000601 "if b is a continuant and if, for some t, c has_continuant_part b at t, then c is a continuant. (axiom label in BFO2 Reference: [126-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/126-001"} property_value: IAO:0000601 "if b is a continuant and if, for some t, cis continuant_part of b at t, then c is a continuant. (axiom label in BFO2 Reference: [009-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/009-002"} property_value: IAO:0000601 "if b is a material entity, then there is some temporal interval (referred to below as a one-dimensional temporal region) during which b exists. (axiom label in BFO2 Reference: [011-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/011-002"} property_value: IAO:0000602 "(forall (x y) (if (and (Continuant x) (exists (t) (continuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [009-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/009-002"} property_value: IAO:0000602 "(forall (x y) (if (and (Continuant x) (exists (t) (hasContinuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [126-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/126-001"} property_value: IAO:0000602 "(forall (x) (if (Continuant x) (Entity x))) // axiom label in BFO2 CLIF: [008-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/008-002"} property_value: IAO:0000602 "(forall (x) (if (Material Entity x) (exists (t) (and (TemporalRegion t) (existsAt x t))))) // axiom label in BFO2 CLIF: [011-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/011-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000003 name: occurrent def: "An entity that has temporal parts and that happens, unfolds or develops through time." [] is_a: BFO:0000001 ! entity relationship: part_of BFO:0000003 ! occurrent property_value: BFO:0000179 "occurrent" xsd:string property_value: BFO:0000180 "Occurrent" xsd:string property_value: editor_note "BFO 2 Reference: every occurrent that is not a temporal or spatiotemporal region is s-dependent on some independent continuant that is not a spatial region" xsd:string property_value: editor_note "BFO 2 Reference: s-dependence obtains between every process and its participants in the sense that, as a matter of necessity, this process could not have existed unless these or those participants existed also. A process may have a succession of participants at different phases of its unfolding. Thus there may be different players on the field at different times during the course of a football game; but the process which is the entire game s-depends_on all of these players nonetheless. Some temporal parts of this process will s-depend_on on only some of the players." xsd:string property_value: editor_note "Occurrent doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the sum of a process and the process boundary of another process." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000006", comment="per discussion with Barry Smith"} property_value: editor_note "Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000012"} property_value: IAO:0000600 "An occurrent is an entity that unfolds itself in time or it is the instantaneous boundary of such an entity (for example a beginning or an ending) or it is a temporal or spatiotemporal region which such an entity occupies_temporal_region or occupies_spatiotemporal_region. (axiom label in BFO2 Reference: [077-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/077-002"} property_value: IAO:0000601 "b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/079-001"} property_value: IAO:0000601 "Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/108-001"} property_value: IAO:0000602 "(forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/108-001"} property_value: IAO:0000602 "(forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/079-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000004 name: independent continuant def: "A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything." [] def: "b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/017-002"} is_a: BFO:0000002 ! continuant disjoint_from: BFO:0000020 ! specifically dependent continuant disjoint_from: BFO:0000031 ! generically dependent continuant relationship: part_of BFO:0000004 ! independent continuant property_value: BFO:0000179 "ic" xsd:string property_value: BFO:0000180 "IndependentContinuant" xsd:string property_value: IAO:0000112 "a chair" xsd:string property_value: IAO:0000112 "a heart" xsd:string property_value: IAO:0000112 "a leg" xsd:string property_value: IAO:0000112 "a molecule" xsd:string property_value: IAO:0000112 "a spatial region" xsd:string property_value: IAO:0000112 "an atom" xsd:string property_value: IAO:0000112 "an orchestra." xsd:string property_value: IAO:0000112 "an organism" xsd:string property_value: IAO:0000112 "the bottom right portion of a human torso" xsd:string property_value: IAO:0000112 "the interior of your mouth" xsd:string property_value: IAO:0000601 "For any independent continuant b and any time t there is some spatial region r such that b is located_in r at t. (axiom label in BFO2 Reference: [134-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/134-001"} property_value: IAO:0000601 "For every independent continuant b and time t during the region of time spanned by its life, there are entities which s-depends_on b during t. (axiom label in BFO2 Reference: [018-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/018-002"} property_value: IAO:0000602 "(forall (x t) (if (and (IndependentContinuant x) (existsAt x t)) (exists (y) (and (Entity y) (specificallyDependsOnAt y x t))))) // axiom label in BFO2 CLIF: [018-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/018-002"} property_value: IAO:0000602 "(forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/134-001"} property_value: IAO:0000602 "(iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/017-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000006 name: spatial region is_a: BFO:0000141 ! immaterial entity property_value: BFO:0000179 "s-region" xsd:string property_value: BFO:0000180 "SpatialRegion" xsd:string property_value: editor_note "BFO 2 Reference: Spatial regions do not participate in processes." xsd:string property_value: editor_note "Spatial region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the union of a spatial point and a spatial line that doesn't overlap the point, or two spatial lines that intersect at a single point. In both cases the resultant spatial region is neither 0-dimensional, 1-dimensional, 2-dimensional, or 3-dimensional." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000002", comment="per discussion with Barry Smith"} property_value: IAO:0000600 "A spatial region is a continuant entity that is a continuant_part_of spaceR as defined relative to some frame R. (axiom label in BFO2 Reference: [035-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/035-001"} property_value: IAO:0000601 "All continuant parts of spatial regions are spatial regions. (axiom label in BFO2 Reference: [036-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/036-001"} property_value: IAO:0000602 "(forall (x y t) (if (and (SpatialRegion x) (continuantPartOfAt y x t)) (SpatialRegion y))) // axiom label in BFO2 CLIF: [036-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/036-001"} property_value: IAO:0000602 "(forall (x) (if (SpatialRegion x) (Continuant x))) // axiom label in BFO2 CLIF: [035-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/035-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000015 name: process def: "An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t." [] is_a: BFO:0000003 ! occurrent [Term] id: BFO:0000016 name: disposition is_a: BFO:0000017 ! realizable entity disjoint_from: BFO:0000023 ! role [Term] id: BFO:0000017 name: realizable entity def: "A specifically dependent continuant that inheres in continuant entities and are not exhibited in full at every time in which it inheres in an entity or group of entities. The exhibition or actualization of a realizable entity is a particular manifestation, functioning or process that occurs under certain circumstances." [] is_a: BFO:0000020 ! specifically dependent continuant disjoint_from: BFO:0000019 ! quality relationship: part_of BFO:0000017 ! realizable entity [Term] id: BFO:0000019 name: quality namespace: bfo is_a: BFO:0000020 ! specifically dependent continuant relationship: part_of BFO:0000019 ! quality property_value: BFO:0000179 "quality" xsd:string property_value: BFO:0000180 "Quality" xsd:string property_value: IAO:0000112 "the ambient temperature of this portion of air" xsd:string property_value: IAO:0000112 "the color of a tomato" xsd:string property_value: IAO:0000112 "the length of the circumference of your waist" xsd:string property_value: IAO:0000112 "the mass of this piece of gold." xsd:string property_value: IAO:0000112 "the shape of your nose" xsd:string property_value: IAO:0000112 "the shape of your nostril" xsd:string property_value: IAO:0000600 "a quality is a specifically dependent continuant that, in contrast to roles and dispositions, does not require any further process in order to be realized. (axiom label in BFO2 Reference: [055-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/055-001"} property_value: IAO:0000601 "If an entity is a quality at any time that it exists, then it is a quality at every time that it exists. (axiom label in BFO2 Reference: [105-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/105-001"} property_value: IAO:0000602 "(forall (x) (if (exists (t) (and (existsAt x t) (Quality x))) (forall (t_1) (if (existsAt x t_1) (Quality x))))) // axiom label in BFO2 CLIF: [105-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/105-001"} property_value: IAO:0000602 "(forall (x) (if (Quality x) (SpecificallyDependentContinuant x))) // axiom label in BFO2 CLIF: [055-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/055-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000020 name: specifically dependent continuant def: "A continuant that inheres in or is borne by other entities. Every instance of A requires some specific instance of B which must always be the same." [] def: "b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} is_a: BFO:0000002 ! continuant disjoint_from: BFO:0000031 ! generically dependent continuant relationship: part_of BFO:0000020 ! specifically dependent continuant property_value: BFO:0000179 "sdc" xsd:string property_value: BFO:0000180 "SpecificallyDependentContinuant" xsd:string property_value: editor_note "Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000005", comment="per discussion with Barry Smith"} property_value: IAO:0000112 "of one-sided specifically dependent continuants: the mass of this tomato" xsd:string property_value: IAO:0000112 "of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates." xsd:string property_value: IAO:0000112 "Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key" xsd:string property_value: IAO:0000112 "the disposition of this fish to decay" xsd:string property_value: IAO:0000112 "the function of this heart: to pump blood" xsd:string property_value: IAO:0000112 "the mutual dependence of proton donors and acceptors in chemical reactions [79" xsd:string property_value: IAO:0000112 "the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction" xsd:string property_value: IAO:0000112 "the pink color of a medium rare piece of grilled filet mignon at its center" xsd:string property_value: IAO:0000112 "the role of being a doctor" xsd:string property_value: IAO:0000112 "the shape of this hole." xsd:string property_value: IAO:0000112 "the smell of this portion of mozzarella" xsd:string property_value: IAO:0000602 "(iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000023 name: role def: "A realizable entity the manifestation of which brings about some result or end that is not essential to a continuant in virtue of the kind of thing that it is but that can be served or participated in by that kind of continuant in some kinds of natural, social or institutional contexts." [] is_a: CHEBI:50906 ! role equivalent_to: CHEBI:50906 ! role [Term] id: BFO:0000030 name: object namespace: bfo is_a: BFO:0000040 ! material entity [Term] id: BFO:0000031 name: generically dependent continuant def: "A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time." [] def: "b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} is_a: BFO:0000002 ! continuant property_value: BFO:0000179 "gdc" xsd:string property_value: BFO:0000180 "GenericallyDependentContinuant" xsd:string property_value: IAO:0000112 "The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity." xsd:string property_value: IAO:0000112 "the pdf file on your laptop, the pdf file that is a copy thereof on my laptop" xsd:string property_value: IAO:0000112 "the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule." xsd:string property_value: IAO:0000602 "(iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000034 name: function is_a: BFO:0000016 ! disposition [Term] id: BFO:0000040 name: material entity namespace: bfo def: "An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." [] is_a: BFO:0000004 ! independent continuant disjoint_from: BFO:0000141 ! immaterial entity [Term] id: BFO:0000141 name: immaterial entity is_a: BFO:0000004 ! independent continuant property_value: BFO:0000179 "immaterial" xsd:string property_value: BFO:0000180 "ImmaterialEntity" xsd:string property_value: editor_note "BFO 2 Reference: Immaterial entities are divided into two subgroups:boundaries and sites, which bound, or are demarcated in relation, to material entities, and which can thus change location, shape and size and as their material hosts move or change shape or size (for example: your nasal passage; the hold of a ship; the boundary of Wales (which moves with the rotation of the Earth) [38, 7, 10" xsd:string property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BTO:0000000 name: tissues, cell types and enzyme sources namespace: BrendaTissueOBO def: "A structured controlled vocabulary for the source of an enzyme. It comprises terms of tissues, cell lines, cell types and cell cultures from uni- and multicellular organisms." [curators:mgr] [Term] id: BTO:0000001 name: culture condition:-induced cell namespace: BrendaTissueOBO is_a: BTO:0000216 ! culture condition [Term] id: BTO:0000002 name: culture condition:1,4-dichlorobenzene-grown cell namespace: BrendaTissueOBO is_a: BTO:0001479 ! culture condition:-grown cell [Term] id: BTO:0000214 name: cell culture namespace: BrendaTissueOBO def: "Cells taken from a living organism and grown under controlled conditions (in culture). Methods used to maintain cell lines or strains." [Glossary_of_Fermentation_&_Cell_Culture_Terms:http\://www.nbsc.com/files/papers/bp0600_gloss_36-44.pdf] is_a: BTO:0001490 ! other source [Term] id: BTO:0000216 name: culture condition namespace: BrendaTissueOBO relationship: part_of BTO:0000214 ! cell culture [Term] id: BTO:0000316 name: culture medium namespace: BrendaTissueOBO def: "A substance, either solid or liquid, used for the cultivation, isolation, identification, or storage of microorganisms." [Biology-Online_Dictionary:http\://www.biology-online.org/dictionary/] comment: Added as synonym to culture fluid. synonym: "growth medium" RELATED [] synonym: "medium" RELATED [] synonym: "nutrient medium" RELATED [] is_obsolete: true [Term] id: BTO:0001479 name: culture condition:-grown cell namespace: BrendaTissueOBO is_a: BTO:0000216 ! culture condition [Term] id: BTO:0001490 name: other source namespace: BrendaTissueOBO def: "Other sources of an enzyme as cell culture or commercial preparation, not related to a specific tissue." [curators:mgr] is_a: BTO:0000000 ! tissues, cell types and enzyme sources [Term] id: CARO:0000000 name: anatomical entity is_a: CARO:0030000 ! biological entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000003 name: connected anatomical structure is_a: CARO:0000006 ! material anatomical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000006 name: material anatomical entity is_a: BFO:0000040 ! material entity is_a: CARO:0000000 ! anatomical entity relationship: drains CARO:0000003 ! connected anatomical structure property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0030000 name: biological entity is_a: BFO:0000004 ! independent continuant [Term] id: CHEBI:100147 name: nalidixic acid namespace: chebi_ontology alt_id: CHEBI:7456 def: "A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species." [] subset: 3_STAR synonym: "1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure" RELATED [ChemIDplus] synonym: "1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL] synonym: "3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one" RELATED [ChemIDplus] synonym: "acide nalidixique" RELATED INN [ChemIDplus] synonym: "acido nalidixico" RELATED INN [ChemIDplus] synonym: "acidum nalidixicum" RELATED INN [ChemIDplus] synonym: "NALIDIXIC ACID" EXACT [ChEMBL] synonym: "Nalidixic acid" EXACT [KEGG_COMPOUND] synonym: "nalidixic acid" RELATED INN [ChemIDplus] xref: CAS:389-08-2 {source="ChemIDplus"} xref: CAS:389-08-2 {source="KEGG COMPOUND"} xref: Drug_Central:1875 {source="DrugCentral"} xref: DrugBank:DB00779 xref: KEGG:C05079 xref: KEGG:D00183 xref: LINCS:LSM-5590 xref: Patent:BE612258 xref: Patent:US3590036 xref: PDBeChem:NIX xref: PMID:11321869 {source="Europe PMC"} xref: PMID:12002106 {source="Europe PMC"} xref: PMID:12399485 {source="Europe PMC"} xref: PMID:12702698 {source="Europe PMC"} xref: PMID:14107587 {source="Europe PMC"} xref: PMID:16107187 {source="Europe PMC"} xref: PMID:16423473 {source="Europe PMC"} xref: PMID:16667857 {source="Europe PMC"} xref: PMID:16803589 {source="Europe PMC"} xref: PMID:17132068 {source="Europe PMC"} xref: PMID:17631104 {source="Europe PMC"} xref: PMID:18788798 {source="Europe PMC"} xref: PMID:19071706 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:750515 {source="Reaxys"} xref: VSDB:1880 xref: Wikipedia:Nalidixic_Acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:73537 ! 1,8-naphthyridine derivative is_a: CHEBI:86324 ! quinolone antibiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: is_conjugate_acid_of CHEBI:62070 ! nalidixic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H12N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHWLWQUZZRMNGJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.23530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.08479" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12" xsd:string [Term] id: CHEBI:10106 name: zearalenone namespace: chebi_ontology def: "A macrolide comprising a fourteen-membered lactone fused to 1,3-dihydroxybenzene; a potent estrogenic metabolite produced by some Giberella species." [] subset: 3_STAR synonym: "(-)-Zearalenone" RELATED [ChemIDplus] synonym: "(10S)-Zearalenone" RELATED [ChemIDplus] synonym: "(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-Zearalenone" RELATED [ChemIDplus] synonym: "(S)-Zearalenone" RELATED [ChemIDplus] synonym: "(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione" RELATED [ChemIDplus] synonym: "6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone" RELATED [ChemIDplus] synonym: "trans-Zearalenone" RELATED [ChemIDplus] xref: CAS:17924-92-4 {source="ChemIDplus"} xref: CAS:17924-92-4 {source="KEGG COMPOUND"} xref: KEGG:C09981 xref: KNApSAcK:C00003025 xref: LIPID_MAPS_instance:LMPK04000016 {source="LIPID MAPS"} xref: PMID:17339071 {source="Europe PMC"} xref: PMID:18027362 {source="Europe PMC"} xref: PMID:18221829 {source="Europe PMC"} xref: PMID:18280460 {source="Europe PMC"} xref: PMID:18692541 {source="Europe PMC"} xref: PMID:20654554 {source="Europe PMC"} xref: Reaxys:4875541 {source="Reaxys"} is_a: CHEBI:25106 ! macrolide is_a: CHEBI:33572 ! resorcinols relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76990 ! mycoestrogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H22O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBMQEIFVQACCCH-QBODLPLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "318.36430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.14672" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1" xsd:string [Term] id: CHEBI:10432 name: 2-naphthol namespace: chebi_ontology def: "A naphthol carrying a hydroxy group at position 2." [] subset: 3_STAR synonym: "2-hydroxynaphthalene" RELATED [HMDB] synonym: "2-Naftol" RELATED [ChemIDplus] synonym: "2-naftolo" RELATED [ChemIDplus] synonym: "2-naphthalenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Naphthol" EXACT [KEGG_COMPOUND] synonym: "2-naphthol" EXACT [UniProt] synonym: "2-naphtol" RELATED [ChemIDplus] synonym: "Antioxygene BN" RELATED BRAND_NAME [HMDB] synonym: "Azogen Developer A" RELATED BRAND_NAME [HMDB] synonym: "beta-hydroxynaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "beta-hydroxynaphthalene" RELATED [ChemIDplus] synonym: "beta-Naftol" RELATED [ChemIDplus] synonym: "beta-naftolo" RELATED [ChemIDplus] synonym: "beta-Naphthol" RELATED [KEGG_COMPOUND] synonym: "beta-naphthol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-naphthyl alcohol" RELATED [ChemIDplus] synonym: "beta-naphthyl hydroxide" RELATED [ChemIDplus] synonym: "beta-Naphtol" RELATED [ChemIDplus] synonym: "C.I. Azoic Coupling Component 1" RELATED BRAND_NAME [ChemIDplus] synonym: "C.I. Developer 5" RELATED BRAND_NAME [ChemIDplus] synonym: "Developer A" RELATED BRAND_NAME [ChemIDplus] synonym: "Developer AMS" RELATED BRAND_NAME [ChemIDplus] synonym: "Developer BN" RELATED BRAND_NAME [ChemIDplus] synonym: "Isonaphthol" RELATED [ChemIDplus] synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:742134 {source="Beilstein"} xref: CAS:135-19-3 {source="NIST Chemistry WebBook"} xref: CAS:135-19-3 {source="ChemIDplus"} xref: CAS:135-19-3 {source="KEGG COMPOUND"} xref: Drug_Central:3370 {source="DrugCentral"} xref: FooDB:FDB000877 xref: Gmelin:27395 {source="Gmelin"} xref: HMDB:HMDB0012322 xref: KEGG:C11713 xref: MetaCyc:CPD-8131 xref: PDBeChem:03V xref: PMID:13386410 {source="Europe PMC"} xref: PMID:14751800 {source="Europe PMC"} xref: PMID:18515997 {source="Europe PMC"} xref: PMID:18856458 {source="Europe PMC"} xref: PMID:20260560 {source="Europe PMC"} xref: PMID:22069470 {source="Europe PMC"} xref: PMID:22740618 {source="Europe PMC"} xref: PMID:23344974 {source="Europe PMC"} xref: PMID:29987264 {source="Europe PMC"} xref: PMID:30572877 {source="Europe PMC"} xref: PMID:30828382 {source="Europe PMC"} xref: PMID:32206945 {source="Europe PMC"} xref: PMID:33862438 {source="Europe PMC"} xref: PMID:34033865 {source="Europe PMC"} xref: Reaxys:742134 {source="Reaxys"} xref: Wikipedia:2-Naphthol is_a: CHEBI:35682 ! naphthol relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWAZRIHNYRIHIV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC2=CC=CC=C2C=C1" xsd:string [Term] id: CHEBI:10545 name: electron namespace: chebi_ontology def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] subset: 3_STAR synonym: "beta" RELATED [IUPAC] synonym: "beta(-)" RELATED [ChEBI] synonym: "beta-particle" RELATED [IUPAC] synonym: "e" RELATED [IUPAC] synonym: "e(-)" RELATED [UniProt] synonym: "e-" RELATED [KEGG_COMPOUND] synonym: "electron" EXACT [KEGG_COMPOUND] synonym: "electron" EXACT IUPAC_NAME [IUPAC] synonym: "electron" EXACT [ChEBI] synonym: "Elektron" RELATED [ChEBI] synonym: "negatron" RELATED [IUPAC] xref: KEGG:C05359 xref: PMID:21614077 {source="Europe PMC"} xref: Wikipedia:Electron is_a: CHEBI:36338 ! lepton property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.000548579903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.0" xsd:string [Term] id: CHEBI:10642 name: scyllo-inositol namespace: chebi_ontology alt_id: CHEBI:26614 subset: 3_STAR synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC] synonym: "Cocositol" RELATED [NIST_Chemistry_WebBook] synonym: "Quercinitol" RELATED [ChemIDplus] synonym: "Scyllitol" RELATED [ChemIDplus] synonym: "scyllo-Inositol" EXACT [KEGG_COMPOUND] synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "scyllo-inositol" EXACT [UniProt] xref: Beilstein:2206312 {source="Beilstein"} xref: CAS:488-59-5 {source="ChemIDplus"} xref: CAS:488-59-5 {source="NIST Chemistry WebBook"} xref: CAS:488-59-5 {source="KEGG COMPOUND"} xref: Gmelin:561300 {source="Gmelin"} xref: KEGG:C06153 xref: PMID:24352657 {source="Europe PMC"} xref: Reaxys:2206312 {source="Reaxys"} is_a: CHEBI:24848 ! inositol relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-CDRYSYESSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:10986 name: (R)-4'-phosphonatopantothenate(3-) namespace: chebi_ontology def: "An organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3" [] subset: 3_STAR synonym: "(R)-4'-phosphopantothenate" RELATED [UniProt] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:20891 ! (R)-4'-phosphopantothenate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHFVGHPGDLDEQO-ZETCQYMHSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.19110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.05517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" xsd:string [Term] id: CHEBI:11230 name: 1-acylglycerophosphocholine(1+) namespace: chebi_ontology alt_id: CHEBI:53029 def: "A glycerophosphocholine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment." [] subset: 3_STAR synonym: "1-O-acylglycerophosphocholines" RELATED [ChEBI] synonym: "2-lysophosphatidylcholine" RELATED [ChEBI] is_a: CHEBI:60479 ! lysophosphatidylcholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.09774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" xsd:string [Term] id: CHEBI:11502 name: 2-acylglycerophosphocholine namespace: chebi_ontology def: "A glycerophosphocholine having an unspecified acyl group attached at the 2-position." [] subset: 3_STAR synonym: "2-acylglycerophosphocholines" RELATED [ChEBI] synonym: "LPC" RELATED [ChEBI] xref: PMID:15913955 {source="Europe PMC"} is_a: CHEBI:60479 ! lysophosphatidylcholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.23140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.09774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O" xsd:string [Term] id: CHEBI:116509 name: diuron namespace: chebi_ontology def: "A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group." [] subset: 3_STAR synonym: "1,1-dimethyl-3-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus] synonym: "1-(3,4-dichlorophenyl)-3,3-dimethylurea" RELATED [ChemIDplus] synonym: "1-(3,4-dichlorophenyl)-3,3-dimethyluree" RELATED [ChemIDplus] synonym: "3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff" RELATED [ChemIDplus] synonym: "3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea" RELATED [ChEMBL] synonym: "3-(3,4-dichlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC] synonym: "DCMU" RELATED [ChEBI] synonym: "diuron" EXACT [UniProt] synonym: "N'-(3,4-dichlorophenyl)-N,N-dimethylurea" RELATED [ChemIDplus] synonym: "N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus] synonym: "N-(3,4-dichlorophenyl)-N',N'-dimethylurea" RELATED [ChemIDplus] xref: CAS:330-54-1 {source="NIST Chemistry WebBook"} xref: CAS:330-54-1 {source="ChemIDplus"} xref: CAS:330-54-1 {source="KEGG COMPOUND"} xref: KEGG:C18428 xref: LINCS:LSM-25609 xref: MetaCyc:CPD-16775 xref: Patent:CN103120180 xref: Patent:CN103125511 xref: Patent:US2768971 xref: Pesticides:diuron {source="Alan Wood's Pesticides"} xref: PMID:10866370 {source="ChEMBL"} xref: PMID:17142046 {source="ChEMBL"} xref: PMID:17449247 {source="ChEMBL"} xref: PMID:23081760 {source="Europe PMC"} xref: PMID:33400299 {source="Europe PMC"} xref: PPDB:260 xref: Reaxys:2215168 {source="Reaxys"} xref: Wikipedia:Diuron is_a: CHEBI:157693 ! 3-(3,4-substituted-phenyl)-1,1-dimethylurea is_a: CHEBI:23697 ! dichlorobenzene relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:26089 ! photosystem-II inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10Cl2N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMTQQYYKAHVGBJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "233.09500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.01702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" xsd:string [Term] id: CHEBI:11814 name: 3-hydroxy-3-methylglutaryl-CoA namespace: chebi_ontology def: "An alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid." [] subset: 3_STAR synonym: "(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA" RELATED [ChEBI] synonym: "(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A" RELATED [ChEBI] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] synonym: "3-hydroxy-3-methylglutaryl-coenzyme A" RELATED [ChEBI] xref: PMID:20640529 {source="Europe PMC"} xref: PMID:9160173 {source="Europe PMC"} is_a: CHEBI:20060 ! 3-hydroxy fatty acyl-CoA is_a: CHEBI:37555 ! omega-carboxyacyl-CoA relationship: has_functional_parent CHEBI:15524 ! glutaryl-CoA relationship: has_functional_parent CHEBI:16831 ! 3-hydroxy-3-methylglutaric acid relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H44N7O20P3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CABVTRNMFUVUDM-SJBCKIPMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "911.66072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "911.15747" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" xsd:string [Term] id: CHEBI:12164 name: 5-phosphoribosyl diphosphate namespace: chebi_ontology def: "A ribose diphosphate carrying an additional phosphate group at position 5." [] subset: 3_STAR is_a: CHEBI:21080 ! ribose diphosphate is_a: CHEBI:35158 ! ribose bisphosphate [Term] id: CHEBI:12886 name: (R)-4'-phosphopantothenate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: is_conjugate_acid_of CHEBI:20891 ! (R)-4'-phosphopantothenate(2-) relationship: is_conjugate_base_of CHEBI:15905 ! (R)-4'-phosphopantothenic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-1/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHFVGHPGDLDEQO-ZETCQYMHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "298.20698" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.06973" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O" xsd:string [Term] id: CHEBI:12936 name: D-galactose namespace: chebi_ontology subset: 3_STAR synonym: "D-Gal" RELATED [JCBN] synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:28260 ! galactose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:130181 name: calmodulin antagonist namespace: chebi_ontology def: "An antagonist that interferes with the action of the calcium-binding messenger protein calmodulin." [] subset: 3_STAR xref: PMID:26717596 {source="Europe PMC"} is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:131401 name: hexopyranosyl hexopyranoside namespace: chebi_ontology def: "A disaccharide formed by a (1<->1)-glycosidic bond between two hexopyranose units." [] subset: 3_STAR synonym: "hexopyranosyl hexopyranoside" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:131530 name: pyridoxal(1+) namespace: chebi_ontology def: "A pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal." [] subset: 3_STAR synonym: "4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium" EXACT IUPAC_NAME [IUPAC] synonym: "pyridoxal cation" RELATED [ChEBI] is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:50334 ! pyridinium ion relationship: is_conjugate_acid_of CHEBI:17310 ! pyridoxal property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RADKZDMFGJYCBB-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.06552" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O" xsd:string [Term] id: CHEBI:131533 name: pyridoxamine(2+) namespace: chebi_ontology def: "A pyridinium ion obtained by protonation of both nitrogens of pyridoxamine." [] subset: 3_STAR synonym: "4-(azaniumylmethyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium" EXACT IUPAC_NAME [IUPAC] synonym: "pyridoxamine cation" RELATED [ChEBI] synonym: "pyridoxamine dication" RELATED [ChEBI] is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:50334 ! pyridinium ion relationship: is_conjugate_acid_of CHEBI:57761 ! pyridoxaminium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHZMQXZHNVQTQA-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.10443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(O)=C(C)[NH+]=CC(CO)=C1C[NH3+]" xsd:string [Term] id: CHEBI:131604 name: Mycoplasma genitalium metabolite namespace: chebi_ontology def: "Any bacterial metabolite produced during a metabolic reaction in Mycoplasma genitalium." [] subset: 3_STAR synonym: "Mycoplasma genitalium metabolites" RELATED [ChEBI] is_a: CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:131605 name: dicarboxylic acid monoester(1-) namespace: chebi_ontology def: "A carboxylic acid anion resulting from the deprotonation of the carboxy group of a dicarboxylic acid monoester." [] subset: 3_STAR is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:36244 ! dicarboxylic acid monoester [Term] id: CHEBI:131609 name: pneumocandin B0 namespace: chebi_ontology def: "An echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin." [] subset: 3_STAR synonym: "(10R,12S)-N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide" EXACT IUPAC_NAME [IUPAC] synonym: "L 688,786" RELATED [ChemIDplus] synonym: "L-688,786" RELATED [ChemIDplus] synonym: "L-688786" RELATED [ChemIDplus] synonym: "pneumocandin B(0)" RELATED [ChemIDplus] synonym: "pneumocardin B(0)" RELATED [ChemIDplus] xref: CAS:135575-42-7 {source="ChemIDplus"} xref: PMID:24086376 {source="Europe PMC"} xref: PMID:24270605 {source="Europe PMC"} xref: PMID:25527531 {source="Europe PMC"} xref: Reaxys:9316734 {source="Reaxys"} xref: Wikipedia:Pneumocandin_Bo is_a: CHEBI:24613 ! homodetic cyclic peptide is_a: CHEBI:57248 ! echinocandin relationship: has_role CHEBI:76946 ! fungal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H80N8O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DQXPFAADCTZLNL-FXDJFZINSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1065.216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1064.56414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]" xsd:string [Term] id: CHEBI:131738 name: 2-tetradecanoyl-sn-glycero-3-phosphocholine namespace: chebi_ontology def: "A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl)." [] subset: 3_STAR synonym: "(2R)-3-hydroxy-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "2-myristoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI] synonym: "2-tetradecanoyl-sn-glycero-3-phosphocholine" EXACT [UniProt] synonym: "PC(0:0/14:0)" RELATED [LIPID_MAPS] xref: LIPID_MAPS_instance:LMGP01050073 {source="LIPID MAPS"} xref: PMID:21510612 {source="Europe PMC"} xref: PMID:26860358 {source="Europe PMC"} xref: Reaxys:9670780 {source="Reaxys"} is_a: CHEBI:57875 ! 2-acyl-sn-glycero-3-phosphocholine is_a: CHEBI:64483 ! lysophosphatidylcholine 14:0 relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H46NO7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IGZPHNNYPPAPLA-OAQYLSRUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "467.578" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "467.30119" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C" xsd:string [Term] id: CHEBI:131869 name: hydroxy monounsaturated fatty acid namespace: chebi_ontology def: "Any monounsaturated fatty acid carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxy monounsaturated fatty acids" RELATED [ChEBI] synonym: "hydroxy MUFA" RELATED [SUBMITTER] is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid [Term] id: CHEBI:131870 name: hydroxy monounsaturated fatty acid anion namespace: chebi_ontology def: "Any monounsaturated fatty acid anion carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxy monounsaturated fatty acid anions" RELATED [ChEBI] synonym: "hydroxy MUFA anion" RELATED [SUBMITTER] synonym: "hydroxy MUFA anions" RELATED [ChEBI] is_a: CHEBI:59835 ! hydroxy fatty acid anion is_a: CHEBI:82680 ! monounsaturated fatty acid anion [Term] id: CHEBI:131871 name: hydroxy polyunsaturated fatty acid anion namespace: chebi_ontology def: "Any polyunsaturated fatty acid anion carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "a hydroxy polyunsaturated fatty acid" RELATED [UniProt] synonym: "hydroxy polyunsaturated fatty acid anions" RELATED [ChEBI] synonym: "hydroxy PUFA" RELATED [SUBMITTER] is_a: CHEBI:59835 ! hydroxy fatty acid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:140345 ! hydroxy polyunsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.99257" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O*C([O-])=O" xsd:string [Term] id: CHEBI:131927 name: dicarboxylic acids and O-substituted derivatives namespace: chebi_ontology def: "A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens." [] subset: 3_STAR synonym: "dicarboxylic acids and derivatives" RELATED [ChEBI] is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:131982 name: 1-icosenoyl-sn-glycero-3-phosphocholine namespace: chebi_ontology def: "A lysophosphatidylcholine 20:1 in which the acyl group is located at position 1." [] subset: 3_STAR synonym: "1-eicosenoyl-GPC" RELATED [ChEBI] synonym: "1-eicosenoyl-GPC (20:1)" RELATED [ChEBI] synonym: "1-eicosenoyl-sn-glycero-3-phosphocholine" RELATED [ChEBI] synonym: "GPC(20:1)" RELATED [ChEBI] synonym: "GPC(20:1/0:0)" RELATED [ChEBI] synonym: "LPC(20:1/0:0)" RELATED [ChEBI] synonym: "lysophosphatidylcholine (20:1/0:0)" RELATED [ChEBI] synonym: "PC(20:1/0:0)" RELATED [ChEBI] is_a: CHEBI:58168 ! 1-O-acyl-sn-glycero-3-phosphocholine is_a: CHEBI:67057 ! lysophosphatidylcholine 20:1 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H56NO7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "549.722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "549.37944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O" xsd:string [Term] id: CHEBI:132124 name: 1,4-benzoquinones namespace: chebi_ontology def: "Any member of the class of benzoquinones that is 1,4-benzoquinone or its C-substituted derivatives." [] subset: 3_STAR synonym: "a quinone" RELATED [UniProt] synonym: "p-benzoquinones" RELATED [ChEBI] synonym: "para-benzoquinones" RELATED [ChEBI] is_a: CHEBI:22729 ! benzoquinones is_a: CHEBI:25830 ! p-quinones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6O2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1C(*)=C(*)C(=O)C(*)=C1*" xsd:string [Term] id: CHEBI:132130 name: hydroxyquinone namespace: chebi_ontology def: "Any quinone in which one or more of the carbons making up the quinone moiety is substituted by a hydroxy group." [] subset: 3_STAR synonym: "hydroxyquinones" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:132142 name: 1,4-naphthoquinones namespace: chebi_ontology def: "A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring." [] subset: 3_STAR is_a: CHEBI:25481 ! naphthoquinone is_a: CHEBI:25830 ! p-quinones [Term] id: CHEBI:132153 name: hyaluronate namespace: chebi_ontology def: "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "hyaluronan" RELATED [UniProt] synonym: "hyaluronate polyanion" RELATED [ChEBI] is_a: CHEBI:61469 ! polyanionic polymer is_a: CHEBI:63551 ! carbohydrate acid derivative anion relationship: is_conjugate_base_of CHEBI:16336 ! hyaluronic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C14H20NO11)n.H2O" xsd:string [Term] id: CHEBI:132155 name: hydroxynaphthoquinone namespace: chebi_ontology def: "Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxynaphthoquinones" RELATED [ChEBI] xref: Wikipedia:Hydroxynaphthoquinone is_a: CHEBI:132130 ! hydroxyquinone is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:132157 name: hydroxy-1,4-naphthoquinone namespace: chebi_ontology def: "Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy-1,4-naphthoquinones" RELATED [ChEBI] is_a: CHEBI:132142 ! 1,4-naphthoquinones is_a: CHEBI:132155 ! hydroxynaphthoquinone [Term] id: CHEBI:132362 name: citrate(4-) namespace: chebi_ontology def: "A citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid." [] subset: 3_STAR synonym: "2-oxido-1,2,3-propanetricarboxylate" RELATED [ChEBI] synonym: "2-oxidopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "citric acid tetraanion" RELATED [ChEBI] xref: Chemspider:34552020 is_a: CHEBI:133748 ! citrate anion relationship: is_conjugate_base_of CHEBI:16947 ! citrate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)/q-1/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KSXLKRAZYZIYCZ-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "188.092" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "187.99790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]" xsd:string [Term] id: CHEBI:132717 name: bleaching agent namespace: chebi_ontology def: "A reagent that lightens or whitens a substrate through chemical reaction. Bleaching reactions usually involve oxidative or reductive processes that degrade colour systems. Bleaching can occur by destroying one or more of the double bonds in the conjugated chain, by cleaving the conjugated chain, or by oxidation of one of the other moieties in the conjugated chain. Their reactivity results in many bleaches having strong bactericidal, disinfecting, and sterilising properties." [] subset: 3_STAR xref: Wikipedia:Bleach is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:132943 name: aspartate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:22660 ! aspartic acid [Term] id: CHEBI:132944 name: octadec-9-enoate namespace: chebi_ontology def: "An octadecenoate in which the double bond is at C-9." [] subset: 3_STAR synonym: "9-octadecenoate" RELATED [ChEBI] synonym: "C18:1, n-9(1-)" RELATED [ChEBI] synonym: "Delta(9)-octadecenoate" RELATED [ChEBI] synonym: "octadec-9-enoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:78049 ! octadecenoate relationship: is_conjugate_base_of CHEBI:36021 ! octadec-9-enoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H33O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "281.454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.24860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=CCCCCCCCC)CCCCCCCC(=O)[O-]" xsd:string [Term] id: CHEBI:132951 name: maleate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of maleic acid." [] subset: 3_STAR synonym: "maleate anion" RELATED [ChEBI] synonym: "maleate anions" RELATED [ChEBI] synonym: "maleates" RELATED [ChEBI] synonym: "maleic acid anion" RELATED [ChEBI] synonym: "maleic acid anions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18300 ! maleic acid [Term] id: CHEBI:132953 name: suberate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of suberic acid." [] subset: 3_STAR synonym: "octanedioic acid anion" RELATED [ChEBI] synonym: "octanedioic acid anions" RELATED [ChEBI] synonym: "suberate anion" RELATED [ChEBI] synonym: "suberate anions" RELATED [ChEBI] synonym: "suberates" RELATED [ChEBI] synonym: "suberic acid anion" RELATED [ChEBI] synonym: "suberic acid anions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:9300 ! suberic acid [Term] id: CHEBI:132992 name: radiosensitizing agent namespace: chebi_ontology def: "A drug that makes increases the sensitivity of tumour cells to radiation therapy." [] subset: 3_STAR synonym: "radiosensitiser" RELATED [ChEBI] synonym: "radiosensitisers" RELATED [ChEBI] synonym: "radiosensitising agent" RELATED [ChEBI] synonym: "radiosensitising agents" RELATED [ChEBI] synonym: "radiosensitizer" RELATED [ChEBI] synonym: "radiosensitizers" RELATED [ChEBI] synonym: "radiosensitizing agents" RELATED [ChEBI] xref: PMID:12520460 {source="Europe PMC"} xref: Wikipedia:Radiosensitizer is_a: CHEBI:23888 ! drug [Term] id: CHEBI:133092 name: gamma-Glu-Abu namespace: chebi_ontology def: "A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid." [] subset: 3_STAR synonym: "gamma-glutamyl-2-aminobutyric acid" RELATED [ChEBI] synonym: "N-(1-carboxypropyl)glutamine" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:25853400 {source="Reaxys"} is_a: CHEBI:46761 ! dipeptide relationship: is_conjugate_acid_of CHEBI:133093 ! gamma-Glu-Abu(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUZOZPRKGAXGOB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.10592" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(C(O)=O)CCC(=O)NC(C(=O)O)CC" xsd:string [Term] id: CHEBI:133093 name: gamma-Glu-Abu(1-) namespace: chebi_ontology def: "A peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "2-azaniumyl-5-[(1-carboxylatopropyl)amino]-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "gamma-glutamyl-2-aminobutyrate" RELATED [ChEBI] is_a: CHEBI:60334 ! peptide anion relationship: is_conjugate_base_of CHEBI:133092 ! gamma-Glu-Abu property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUZOZPRKGAXGOB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.09865" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(C([O-])=O)CCC(=O)NC(C(=O)[O-])CC" xsd:string [Term] id: CHEBI:133131 name: spiro-epoxide namespace: chebi_ontology def: "An oxaspiro compound in which a carbon atom of an epoxide ring is the only common member of two rings." [] subset: 3_STAR synonym: "spiro-epoxides" RELATED [ChEBI] synonym: "spiroepoxide" RELATED [ChEBI] synonym: "spiroepoxides" RELATED [ChEBI] is_a: CHEBI:32955 ! epoxide is_a: CHEBI:37948 ! oxaspiro compound [Term] id: CHEBI:133135 name: chromenochromene namespace: chebi_ontology def: "Any organic heteroolycyclic compound whose skeleton two ortho-fused chromene rings, and their derivatives." [] subset: 3_STAR synonym: "chromenochromenes" RELATED [ChEBI] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:133241 name: omega-carboxyacyl-CoA(5-) namespace: chebi_ontology def: "An acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any omega-carboxyacyl-CoA; major species at pH 7.3." [] subset: 3_STAR synonym: "omega-dicarboxyl-CoA" RELATED [UniProt] is_a: CHEBI:58946 ! acyl-CoA oxoanion relationship: is_conjugate_base_of CHEBI:37555 ! omega-carboxyacyl-CoA property_value: http://purl.obolibrary.org/obo/chebi/charge "-5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H31N7O19P3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "834.516" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "834.06083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)*C([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:133251 name: 3-hydroxydicarboxylate(2-) namespace: chebi_ontology def: "A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of any 3-hydroxydicarboxylic acid." [] subset: 3_STAR synonym: "3-hydroxydicarboxylic acid dianion(2-)" RELATED [SUBMITTER] synonym: "a 3-hydroxy dicarboxylic acid" RELATED [UniProt] is_a: CHEBI:28965 ! dicarboxylic acid dianion property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O5R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.00587" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*C(CC(=O)[O-])O)([O-])=O" xsd:string [Term] id: CHEBI:133291 name: saturated dicarboxylic acid dianion(2-) namespace: chebi_ontology def: "A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid that contains no carbon-carbon double bonds." [] subset: 3_STAR synonym: "a saturated dicarboxylic acid" RELATED [UniProt] synonym: "saturated dicarboxylate(2-)" RELATED [SUBMITTER] is_a: CHEBI:28965 ! dicarboxylic acid dianion property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.019" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.97966" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(*C([O-])=O)=O" xsd:string [Term] id: CHEBI:133294 name: oxo dicarboxylic acid dianion namespace: chebi_ontology def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of any oxo dicarboxylic acid." [] subset: 3_STAR synonym: "oxo dicarboxylic acid" RELATED [UniProt] synonym: "oxo dicarboxylic acid dianions" RELATED [ChEBI] is_a: CHEBI:28965 ! dicarboxylic acid dianion is_a: CHEBI:35903 ! oxo carboxylic acid anion relationship: is_conjugate_base_of CHEBI:36145 ! oxo dicarboxylic acid [Term] id: CHEBI:133538 name: L-lysine zwitterion namespace: chebi_ontology def: "An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-6-amino-2-azaniumylhexanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-lysine" RELATED [ChEBI] synonym: "Lys" RELATED [ChEBI] synonym: "lysine zwitterion" RELATED [ChEBI] is_a: CHEBI:59869 ! L-alpha-amino acid zwitterion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:32551 ! L-lysinium(1+) relationship: is_tautomer_of CHEBI:18019 ! L-lysine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@H](CCCCN)[NH3+])=O" xsd:string [Term] id: CHEBI:133748 name: citrate anion namespace: chebi_ontology def: "A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of citric acid." [] subset: 3_STAR synonym: "citrate" RELATED [ChEBI] synonym: "citrate anions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30769 ! citric acid [Term] id: CHEBI:133750 name: Cutin-1 namespace: chebi_ontology def: "A phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast." [] subset: 3_STAR synonym: "2-(triphenyl-lambda(5)-phosphanylidene)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-carbamoyl-2-(triphenylphosphoranylidene)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "triphenylphosphonium(carbamoylcarbamoyl)methylylid" RELATED [ChEBI] synonym: "ureidocarbomethylentriphenylphosphoniumylid" RELATED [ChEBI] xref: CAS:53296-08-5 {source="ChEBI"} xref: PMID:26869222 {source="Europe PMC"} xref: Reaxys:2765280 {source="Reaxys"} is_a: CHEBI:51154 ! phosphonium ylide is_a: CHEBI:74266 ! N-acylurea relationship: has_role CHEBI:71476 ! EC 2.3.1.85 (fatty acid synthase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H19N2O2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H19N2O2P/c22-21(25)23-20(24)16-26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H3,22,23,24,25)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HIFJFZSMVLIPEA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "362.362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "362.11841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3" xsd:string [Term] id: CHEBI:134043 name: phenylureas namespace: chebi_ontology def: "Any member of the class of ureas in which at least one of the nitrogens of the urea moiety is substituted by a phenyl or substituted phenyl group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:134179 name: volatile organic compound namespace: chebi_ontology def: "Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa." [] subset: 3_STAR synonym: "VOC" RELATED [ChEBI] synonym: "VOCs" RELATED [ChEBI] synonym: "volatile organic compounds" RELATED [ChEBI] xref: Wikipedia:Volatile_organic_compound is_a: CHEBI:72695 ! organic molecule [Term] id: CHEBI:134249 name: alkanesulfonate oxoanion namespace: chebi_ontology alt_id: CHEBI:22318 def: "An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups." [] subset: 3_STAR synonym: "alkanesulfonate oxoanions" RELATED [ChEBI] synonym: "alkanesulfonates" RELATED [ChEBI] synonym: "an alkanesulfonate" RELATED [UniProt] xref: MetaCyc:Alkanesulfonates is_a: CHEBI:33554 ! organosulfonate oxoanion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.091" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.97246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(S([O-])(=O)=O)*" xsd:string [Term] id: CHEBI:134344 name: ergothioneine(1+) namespace: chebi_ontology def: "An alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.)." [] subset: 3_STAR synonym: "(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-3-ium-4-yl)-2-(trimethylazaniumyl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "ergothioneine" RELATED [UniProt] synonym: "ergothioneine cation" RELATED [ChEBI] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:4828 ! ergothioneine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16N3O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SSISHJJTAXXQAX-ZETCQYMHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "230.309" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "230.09577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C" xsd:string [Term] id: CHEBI:134361 name: allylic alcohol namespace: chebi_ontology def: "An alcohol where the hydroxy group is attached to a saturated carbon atom adjacent to a double bond (R groups may be H, organyl, etc.)." [] subset: 3_STAR synonym: "allylic alcohols" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol is_a: CHEBI:78840 ! olefinic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3HOR5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "53.040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "53.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=C(*)*)*)(O)(*)*" xsd:string [Term] id: CHEBI:134362 name: homoallylic alcohol namespace: chebi_ontology def: "An aliphatic alcohol where the hydroxy carbon is beta to a double bond." [] subset: 3_STAR synonym: "homoallylic alcohols" RELATED [ChEBI] is_a: CHEBI:2571 ! aliphatic alcohol is_a: CHEBI:78840 ! olefinic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4HOR7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "65.050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "65.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=C(*)*)(C(C(O)(*)*)(*)*)*" xsd:string [Term] id: CHEBI:134394 name: primary allylic alcohol namespace: chebi_ontology def: "An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two hydrogens." [] subset: 3_STAR synonym: "primary allylic alcohols" RELATED [ChEBI] is_a: CHEBI:134361 ! allylic alcohol is_a: CHEBI:15734 ! primary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3OR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.055" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.01839" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=C(*)*)*)(O)([H])[H]" xsd:string [Term] id: CHEBI:134396 name: secondary allylic alcohol namespace: chebi_ontology def: "An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to one other carbon and one hydrogen." [] subset: 3_STAR synonym: "secondary allylic alcohols" RELATED [ChEBI] is_a: CHEBI:134361 ! allylic alcohol is_a: CHEBI:35681 ! secondary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2OR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.047" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=C(*)*)*)(O)([H])*" xsd:string [Term] id: CHEBI:134547 name: TOP-53 namespace: chebi_ontology def: "A furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues." [] subset: 3_STAR synonym: "(5R,5aR,8aR,9S)-9-(2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" EXACT IUPAC_NAME [IUPAC] synonym: "4'-demethyl-4beta-(2-{N-[2-(N',N'-dimethylamino)ethyl]-N-methylamino}ethyl)-4-desoxypodophyllotoxin" RELATED [ChEBI] synonym: "TOP 53" RELATED [ChEBI] xref: CAS:148262-19-5 {source="ChemIDplus"} xref: PMID:11106259 {source="Europe PMC"} xref: PMID:11170388 {source="Europe PMC"} xref: PMID:12081147 {source="Europe PMC"} xref: PMID:15892669 {source="Europe PMC"} xref: PMID:15992351 {source="Europe PMC"} xref: PMID:24827545 {source="Europe PMC"} xref: PMID:8665518 {source="Europe PMC"} xref: PMID:9106054 {source="Europe PMC"} xref: Reaxys:6377812 {source="Reaxys"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:50307 ! furonaphthodioxole is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H36N2O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLCCMMSKRMSMKI-QVNMXXJYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "512.596" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "512.25225" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=CC3=C(C=C1[C@H]([C@@]4([C@@]([C@@H]2CCN(CCN(C)C)C)(COC4=O)[H])[H])C=5C=C(C(=C(C5)OC)O)OC)OCO3" xsd:string [Term] id: CHEBI:13497 name: UDP-alpha-D-glucosamine namespace: chebi_ontology def: "A UDP-amino sugar having alpha-D-glucosamine as the amino-sugar component." [] subset: 3_STAR synonym: "UDPglucosamine" RELATED [KEGG_COMPOUND] synonym: "uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C02200 is_a: CHEBI:35262 ! UDP-amino sugar relationship: is_conjugate_acid_of CHEBI:78718 ! UDP-alpha-D-glucosamine(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H25N3O16P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYKLRRKFBPBYEI-NQQHDEILSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "565.31700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "565.07101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:13643 name: glycol namespace: chebi_ontology def: "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent." [] subset: 3_STAR synonym: "glycols" EXACT IUPAC_NAME [IUPAC] synonym: "Glykol" RELATED [ChEBI] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:136505 name: homocysteine derivative namespace: chebi_ontology def: "A non-proteinogenic amino acid derivative resulting from reaction of homocysteine at the amino group, the carboxy group, or the side-chain amino group, or from the replacement of any hydrogen of homocysteine by a heteroatom. The definition normally excludes peptides containing homocysteine residues." [] subset: 3_STAR synonym: "homocysteine derivatives" RELATED [ChEBI] is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:17230 ! homocysteine [Term] id: CHEBI:136622 name: aci-nitro compound namespace: chebi_ontology def: "Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds." [] subset: 3_STAR synonym: "aci-nitro compounds" RELATED [ChEBI] synonym: "oxime N-oxide" RELATED [ChEBI] synonym: "oxime N-oxides" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_functional_parent CHEBI:25750 ! oxime relationship: is_tautomer_of CHEBI:35716 ! C-nitro compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNO2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.00073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=[N+](O)[O-])*" xsd:string [Term] id: CHEBI:136859 name: pro-agent namespace: chebi_ontology def: "A compound that, on administration, undergoes conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the active agent for which it is a pro-agent." [] subset: 3_STAR synonym: "pro-agents" RELATED [ChEBI] synonym: "proagent" RELATED [ChEBI] synonym: "proagents" RELATED [ChEBI] xref: PMID:26449612 {source="Europe PMC"} is_a: CHEBI:33232 ! application [Term] id: CHEBI:137419 name: secondary ammonium ion namespace: chebi_ontology def: "An organic cation obtained by protonation of any secondary amino compound; major species at pH 7.3." [] subset: 3_STAR synonym: "a secondary amine" RELATED [UniProt] synonym: "secondary amine(1+)" RELATED [ChEBI] xref: MetaCyc:Secondary-Amines is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:32863 ! secondary amine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2NR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "16.023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "16.01872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[NH+](*)[H]" xsd:string [Term] id: CHEBI:137626 name: EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor namespace: chebi_ontology def: "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of 11beta-hydroxysteroid dehydrogenase (EC 1.1.1.146)." [] subset: 3_STAR synonym: "11beta-hydroxy steroid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxy steroid dehydrogenase inhibitors" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase inhibitors" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase type 1 inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase type 1 inhibitors" RELATED [ChEBI] synonym: "11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitors" RELATED [ChEBI] synonym: "beta-hydroxysteroid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "beta-hydroxysteroid dehydrogenase inhibitors" RELATED [ChEBI] synonym: "corticosteroid 11-reductase inhibitor" RELATED [ChEBI] synonym: "corticosteroid 11-reductase inhibitors" RELATED [ChEBI] synonym: "corticosteroid 11beta-dehydrogenase inhibitor" RELATED [ChEBI] synonym: "corticosteroid 11beta-dehydrogenase inhibitors" RELATED [ChEBI] synonym: "dehydrogenase, 11beta-hydroxy steroid inhibitor" RELATED [ChEBI] synonym: "dehydrogenase, 11beta-hydroxy steroid inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.146 inhibitor" RELATED [ChEBI] synonym: "EC 1.1.1.146 inhibitors" RELATED [ChEBI] is_a: CHEBI:76835 ! EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor [Term] id: CHEBI:137980 name: metalloid atom namespace: chebi_ontology def: "An atom of an element that exhibits properties that are between those of metals and nonmetals, or that has a mixture of them. The term generally includes boron, silicon, germanium, arsenic, antimony, and tellurium, while carbon, aluminium, selenium, polonium, and astatine are less commonly included." [] subset: 3_STAR synonym: "metalloid" RELATED [ChEBI] synonym: "metalloids" RELATED [ChEBI] xref: Wikipedia:Metalloid is_a: CHEBI:33250 ! atom [Term] id: CHEBI:137982 name: tertiary ammonium ion namespace: chebi_ontology def: "An organic cation obtained by protonation of the amino group of any tertiary amino compound." [] subset: 3_STAR synonym: "a tertiary amine" RELATED [UniProt] synonym: "tertiary amine(1+)" RELATED [ChEBI] synonym: "tertiary ammonium ions" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:50996 ! tertiary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH+](*)(*)*" xsd:string [Term] id: CHEBI:138015 name: endocrine disruptor namespace: chebi_ontology def: "Any compound that can disrupt the functions of the endocrine (hormone) system" [] subset: 3_STAR synonym: "endocrine disrupting chemical" RELATED [ChEBI] synonym: "endocrine disrupting chemicals" RELATED [ChEBI] synonym: "endocrine disrupting compound" RELATED [ChEBI] synonym: "endocrine disrupting compounds" RELATED [ChEBI] synonym: "endocrine disruptors" RELATED [ChEBI] synonym: "endocrine-disrupting chemical" RELATED [ChEBI] synonym: "endocrine-disrupting chemicals" RELATED [ChEBI] synonym: "hormonally active agent" RELATED [ChEBI] synonym: "hormonally active agents" RELATED [ChEBI] xref: PMID:27929035 {source="Europe PMC"} xref: PMID:28356401 {source="Europe PMC"} xref: PMID:28526231 {source="Europe PMC"} xref: Wikipedia:Endocrine_disruptor is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:138029 name: 14alpha-methyl steroid namespace: chebi_ontology def: "Any steroid carrying a 14alpha-methyl substituent." [] subset: 3_STAR synonym: "a 14alpha-methyl steroid" RELATED [UniProt] xref: MetaCyc:14-alpha-methylsteroids {source="SUBMITTER"} is_a: CHEBI:35341 ! steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H33R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "273.477" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.25823" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C([C@]3(C(C(CC3)*)(C)CC1)C)CCC4C2(CCCC4)C" xsd:string [Term] id: CHEBI:138103 name: inorganic acid namespace: chebi_ontology def: "A Bronsted acid derived from one or more inorganic compounds. Inorganic acids (also known as mineral acids) form hydrons and conjugate base ions when dissolved in water." [] subset: 3_STAR synonym: "inorganic acids" RELATED [ChEBI] synonym: "mineral acid" RELATED [ChEBI] synonym: "mineral acids" RELATED [ChEBI] xref: Wikipedia:Mineral_acid is_a: CHEBI:39141 ! Bronsted acid [Term] id: CHEBI:138108 name: 2-palmitoleoyl-sn-glycero-3-phospho-D-myo-inositol namespace: chebi_ontology def: "A 2-acyl-sn-glycero-3-phospho-D-myo-inositol that has palmitoleoyl as the acyl group." [] subset: 3_STAR synonym: "(2R)-1-hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propan-2-yl (9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-(9Z-hexadecenoyl)-glycero-3-phospho-(1'-myo-inositol)" RELATED [ChEBI] synonym: "2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-D-myo-inositol" RELATED [ChEBI] xref: PMID:28667014 {source="Europe PMC"} is_a: CHEBI:62746 ! 2-acyl-sn-glycero-3-phospho-D-myo-inositol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H47O12P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/b8-7-/t18-,20-,21-,22+,23-,24-,25-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEWKZKILLSBVNX-YUCDOUPMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "570.608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "570.28051" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(CCCCCCC/C=C\\CCCCCC)=O)(=O)O)O" xsd:string [Term] id: CHEBI:138208 name: carotenoid biosynthesis inhibitor namespace: chebi_ontology def: "Any pathway inhibitor that acts on the carotenoid biosynthesis pathway." [] subset: 3_STAR synonym: "carotenogenesis inhibitor" RELATED [ChEBI] synonym: "carotenogenesis inhibitors" RELATED [ChEBI] synonym: "carotenoid biosynthesis inhibitors" RELATED [ChEBI] synonym: "carotenoid-biosynthesis inhibitor" RELATED [ChEBI] synonym: "carotenoid-biosynthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:76932 ! pathway inhibitor [Term] id: CHEBI:138238 name: pyrimidine ribonucleoside 5'-monophosphate(2-) namespace: chebi_ontology alt_id: CHEBI:140282 def: "A nucleoside 5'-monophosphate(2-) obtained by deprotonation of the phospohate OH groups of any pyrimidine ribonucleoside 5'-monophosphate; major species at pH 7.3." [] subset: 3_STAR synonym: "a pyrimidine ribonucleoside 5'-phosphate" RELATED [UniProt] is_a: CHEBI:58043 ! nucleoside 5'-monophosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8N2O7PR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "287.143" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.00691" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1([C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)C(=C(C(=NC1=*)*)*)*" xsd:string [Term] id: CHEBI:138675 name: gas molecular entity namespace: chebi_ontology def: "Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa)." [] subset: 3_STAR synonym: "gas molecular entities" RELATED [ChEBI] synonym: "gaseous molecular entities" RELATED [ChEBI] synonym: "gaseous molecular entity" RELATED [ChEBI] xref: Wikipedia:https\://en.wikipedia.org/wiki/Gas is_a: CHEBI:33579 ! main group molecular entity [Term] id: CHEBI:138880 name: autophagy inducer namespace: chebi_ontology def: "Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell)." [] subset: 3_STAR synonym: "autophagocytosis inducer" RELATED [ChEBI] synonym: "autophagocytosis inducers" RELATED [ChEBI] synonym: "autophagy inducers" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:139048 name: dihydroceramide namespace: chebi_ontology def: "An N-acylsphingoid obtained by formal condensation of the carboxy group of any fatty acid with the amino group of any dihydrosphingoid base." [] subset: 3_STAR synonym: "a dihydroceramide" RELATED [UniProt] synonym: "dihydroceramides" RELATED [ChEBI] synonym: "N-acyldihydrosphingoid" RELATED [ChEBI] synonym: "N-acyldihydrosphingoids" RELATED [ChEBI] is_a: CHEBI:83273 ! N-acylsphingoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H]([C@H](O)C*)NC(=O)*" xsd:string [Term] id: CHEBI:139340 name: 1,3-dihydroimidazole-2-thiones namespace: chebi_ontology def: "A member of the class of imidazoles that is 1,3-dihydroimidazole-2-thione and its derivatives by substitution." [] subset: 3_STAR is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:51276 ! thioureas property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3N2SR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.97822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1(C(N(C(=C1*)*)*)=S)*" xsd:string [Term] id: CHEBI:139358 name: isotopically modified compound namespace: chebi_ontology def: "Any molecular entity in which the isotopic ratio of nuclides for at least one element deviates measurably from that occurring in nature. The term includes both isotopically substituted compounds (in which essentially all the molecules of the compound have only the indicated nuclide(s) at each designated position) and isotopically labeled compounds (a formal mixture of an isotopically unmodified compound with one or more analogous isotopically substituted compound(s)." [] subset: 3_STAR synonym: "isotopically modified compounds" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:13941 name: carbamate namespace: chebi_ontology subset: 3_STAR synonym: "Carbamat" RELATED [ChEBI] synonym: "carbamate" EXACT [UniProt] synonym: "carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "carbamate ion" RELATED [ChemIDplus] synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Karbamat" RELATED [ChEBI] xref: Beilstein:3903503 {source="Beilstein"} xref: CAS:302-11-4 {source="ChemIDplus"} xref: Gmelin:239604 {source="Gmelin"} is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KXDHJXZQYSOELW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.03212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.00910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC([O-])=O" xsd:string [Term] id: CHEBI:139588 name: alpha-hydroxy ketone namespace: chebi_ontology def: "An alpha-oxyketone that has a hydroxy group as the alpha-oxy moiety." [] subset: 3_STAR synonym: "alpha-hydroxy ketones" RELATED [ChEBI] synonym: "alpha-hydroxy-ketone" RELATED [ChEBI] synonym: "alpha-hydroxy-ketones" RELATED [ChEBI] synonym: "alpha-hydroxyketone" RELATED [ChEBI] synonym: "alpha-hydroxyketones" RELATED [ChEBI] xref: PMID:15326516 {source="Europe PMC"} xref: PMID:19908854 {source="Europe PMC"} xref: PMID:20382022 {source="Europe PMC"} xref: PMID:23295224 {source="Europe PMC"} is_a: CHEBI:30879 ! alcohol is_a: CHEBI:52396 ! alpha-oxyketone [Term] id: CHEBI:139590 name: primary alpha-hydroxy ketone namespace: chebi_ontology def: "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a -CH2 (methylene) group." [] subset: 3_STAR synonym: "primary alpha-hydroxy ketones" RELATED [ChEBI] synonym: "primary alpha-hydroxy-ketone" RELATED [ChEBI] synonym: "primary alpha-hydroxy-ketones" RELATED [ChEBI] synonym: "primary alpha-hydroxyketone" RELATED [ChEBI] synonym: "primary alpha-hydroxyketones" RELATED [ChEBI] is_a: CHEBI:139588 ! alpha-hydroxy ketone is_a: CHEBI:15734 ! primary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(C(O)([H])[H])=O" xsd:string [Term] id: CHEBI:139592 name: tertiary alpha-hydroxy ketone namespace: chebi_ontology def: "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing two organyl groups." [] subset: 3_STAR synonym: "tertiary alpha-hydroxy ketones" RELATED [ChEBI] synonym: "tertiary alpha-hydroxy-ketone" RELATED [ChEBI] synonym: "tertiary alpha-hydroxy-ketones" RELATED [ChEBI] synonym: "tertiary alpha-hydroxyketone" RELATED [ChEBI] synonym: "tertiary alpha-hydroxyketones" RELATED [ChEBI] is_a: CHEBI:139588 ! alpha-hydroxy ketone is_a: CHEBI:26878 ! tertiary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HO2R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "57.028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "56.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=O)*)(O)(*)*" xsd:string [Term] id: CHEBI:140324 name: primary carboxamide namespace: chebi_ontology def: "A carboxamide resulting from the formal condensation of a carboxylic acid with ammonia; formula RC(=O)NH2." [] subset: 3_STAR synonym: "primary carboxamides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.033" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(C(*)=O)([H])[H]" xsd:string [Term] id: CHEBI:140325 name: secondary carboxamide namespace: chebi_ontology def: "A carboxamide resulting from the formal condensation of a carboxylic acid with a primary amine; formula RC(=O)NHR(1)." [] subset: 3_STAR synonym: "secondary carboxamides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.025" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(C(*)=O)(*)[H]" xsd:string [Term] id: CHEBI:140345 name: hydroxy polyunsaturated fatty acid namespace: chebi_ontology def: "Any polyunsaturated fatty acid carrying one or more hydroxy substituents." [] subset: 3_STAR is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:131871 ! hydroxy polyunsaturated fatty acid anion [Term] id: CHEBI:140359 name: UDP-monosaccharide(2-) namespace: chebi_ontology def: "A nucleotide-sugar oxoanion obtained by deprotonation of the phosphate OH groups of any UDP-monosaccharide. This compound class represents generic and unspecified UDP-sugars." [] subset: 3_STAR synonym: "a UDP-monosaccharide" RELATED [UniProt] synonym: "UDP-sugar(2-)" RELATED [ChEBI] xref: MetaCyc:UDP-sugar {source="SUBMITTER"} is_a: CHEBI:59737 ! nucleotide-sugar oxoanion property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11N2O12P2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "401.138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.97872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H](COP(OP([O-])(O*)=O)([O-])=O)[C@H]([C@H]1O)O" xsd:string [Term] id: CHEBI:140601 name: fatty acid 4:0 namespace: chebi_ontology def: "Any saturated fatty acid containing 4 carbons." [] subset: 3_STAR is_a: CHEBI:26666 ! short-chain fatty acid relationship: is_conjugate_acid_of CHEBI:78115 ! fatty acid anion 4:0 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(O)=O" xsd:string [Term] id: CHEBI:140602 name: Arabidopsis thaliana metabolite namespace: chebi_ontology def: "Any plant metabolite that is produced by Arabidopsis thaliana." [] subset: 3_STAR synonym: "Arabidopsis thaliana metabolites" RELATED [ChEBI] xref: Wikipedia:Arabidopsis_thaliana is_a: CHEBI:76924 ! plant metabolite [Term] id: CHEBI:141668 name: L-tyrosinal(1+) namespace: chebi_ontology def: "A primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal." [] subset: 3_STAR synonym: "(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-1-(p-hydroxyphenyl)-3-oxopropan-2-aminium" RELATED [ChEBI] synonym: "L-tyrosinal" RELATED [UniProt] xref: MetaCyc:CPD-21526 xref: PMID:23281040 {source="SUBMITTER"} is_a: CHEBI:65296 ! primary ammonium ion relationship: is_conjugate_acid_of CHEBI:46209 ! L-tyrosinal property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXGAIOIQACHYRK-QMMMGPOBSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.197" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O" xsd:string [Term] id: CHEBI:142348 name: hexahydronaphthalenes namespace: chebi_ontology def: "Any carbobycyclic compound that is an hexahydronaphthalene or a compound obtained from an hexahydronaphthalene by formal substitution of one or more hydrogens." [] subset: 3_STAR is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:142355 name: purines D-ribonucleoside namespace: chebi_ontology def: "A purine ribonucleoside that is a purine derivative attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage." [] subset: 3_STAR synonym: "a purine D-ribonucleoside" RELATED [UniProt] is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:26386 ! purine nucleobase relationship: has_functional_parent CHEBI:47013 ! D-ribofuranose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11N4O4R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "251.219" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "251.07803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=*)NC(=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)*" xsd:string [Term] id: CHEBI:142361 name: purines 2'-deoxy-D-ribonucleoside namespace: chebi_ontology def: "A purine derivative attached to a beta-D-2'-deoxy-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage." [] subset: 2_STAR synonym: "a purine 2'-deoxy-D-ribonucleoside" RELATED [UniProt] is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11N4O3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "235.08312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=*)NC(=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)C3)*" xsd:string [Term] id: CHEBI:142513 name: oxime anion namespace: chebi_ontology def: "A organic ion resulting from the deprotonation of the hydroxy group of any oxime." [] subset: 3_STAR synonym: "oximate" RELATED [ChEBI] synonym: "oximates" RELATED [ChEBI] synonym: "oxime anion" EXACT [ChEBI] synonym: "oxime anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:25750 ! oxime property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=N[O-])*" xsd:string [Term] id: CHEBI:142517 name: tschimganine namespace: chebi_ontology def: "A benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta." [] subset: 3_STAR synonym: "(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "chimganin" RELATED [ChEBI] synonym: "tschimganin" RELATED [ChEBI] synonym: "tschimganine" EXACT [ChEBI] xref: PMID:20350297 {source="Europe PMC"} xref: PMID:21589808 {source="Europe PMC"} xref: PMID:23521895 {source="Europe PMC"} xref: PMID:29900664 {source="Europe PMC"} xref: PMID:29912155 {source="Europe PMC"} xref: Reaxys:26876325 {source="Reaxys"} is_a: CHEBI:15882 ! phenol is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:25409 ! monoterpenoid is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:36785 ! carbobicyclic compound relationship: has_functional_parent CHEBI:15394 ! (-)-borneol relationship: has_functional_parent CHEBI:30816 ! vanillic acid relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H24O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15+,18+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KTOAGBIQQPGNIR-WBHUJUFNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.16746" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C1=CC(=C(C=C1)O)OC)(=O)O[C@@H]2C[C@@]3(CC[C@]2(C3(C)C)C)[H]" xsd:string [Term] id: CHEBI:142676 name: ribozinoindole-1 namespace: chebi_ontology def: "A triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis." [] subset: 3_STAR synonym: "3-((2-methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole" RELATED [ChEBI] synonym: "3-(2-methylprop-2-enylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole" RELATED [ChEBI] synonym: "3-[(2-methyl-2-propenyl)sulfanyl]-5H-[1,2,4]triazino[5,6-b]indole" RELATED [ChEBI] synonym: "3-[(2-methylprop-2-en-1-yl)thio]-5H-[1,2,4]triazino[5,6-b]indole" EXACT IUPAC_NAME [IUPAC] synonym: "Rbin-1" RELATED [ChEBI] synonym: "ribozinoindole-1" EXACT [ChEBI] xref: CAS:328023-11-6 {source="ChEBI"} xref: PMID:27667686 {source="Europe PMC"} xref: PMID:30318141 {source="Europe PMC"} is_a: CHEBI:142677 ! triazinoindole is_a: CHEBI:16385 ! organic sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H12N4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H12N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LPCWHNSRTRBKBO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.07827" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=CC=CC=C1NC3=C2N=NC(=N3)SCC(C)=C" xsd:string [Term] id: CHEBI:142677 name: triazinoindole namespace: chebi_ontology def: "Any heterotricyclic compound whose skeleton consists of an indole fused to a triazine ring." [] subset: 3_STAR synonym: "triazinoindole" EXACT [ChEBI] synonym: "triazinoindoles" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:142839 name: enolate namespace: chebi_ontology def: "An organic anion arising from deprotonation of the hydroxy group of an enol." [] subset: 3_STAR synonym: "enolate anion" RELATED [ChEBI] synonym: "enolate anions" RELATED [ChEBI] synonym: "enolates" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:33823 ! enol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2OR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=C(*)*)*" xsd:string [Term] id: CHEBI:142967 name: D-histidine zwitterion namespace: chebi_ontology def: "A polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-ammonio-3-(1H-imidazol-4-yl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-histidine" RELATED [UniProt] xref: MetaCyc:CPD-12151 xref: PMID:27230378 {source="SUBMITTER"} is_a: CHEBI:62031 ! polar amino acid zwitterion relationship: is_tautomer_of CHEBI:27947 ! D-histidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-RXMQYKEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "155.155" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "155.06948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+]" xsd:string [Term] id: CHEBI:143079 name: D-leucine zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-azaniumyl-4-methylpentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-leu" RELATED [SUBMITTER] synonym: "D-leucine" RELATED [UniProt] xref: MetaCyc:CPD-12150 xref: PMID:24419381 {source="SUBMITTER"} is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:28225 ! D-leucine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-RXMQYKEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@@H](CC(C)C)[NH3+])=O" xsd:string [Term] id: CHEBI:143081 name: D-homoserine zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-azaniumyl-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-homoserine" RELATED [UniProt] xref: MetaCyc:CPD-12255 xref: PMID:24419381 {source="SUBMITTER"} is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:30654 ! D-homoserine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKAUYVFTDYCKQA-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.119" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H](C([O-])=O)[NH3+])CO" xsd:string [Term] id: CHEBI:14321 name: glutamate(1-) namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group" [] subset: 3_STAR synonym: "2-ammoniopentanedioate" RELATED [IUPAC] synonym: "glutamate" RELATED [UniProt] synonym: "glutamate(1-)" EXACT [JCBN] synonym: "glutamic acid monoanion" RELATED [JCBN] synonym: "hydrogen glutamate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:327908 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:29987 ! glutamate(2-) relationship: is_conjugate_base_of CHEBI:18237 ! glutamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.12136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.04588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:143593 name: beta-galactosylceramide namespace: chebi_ontology subset: 2_STAR synonym: "beta-D-Gal-(1<->1')-Cer" RELATED [UniProt] synonym: "beta-D-galactosyl-N-acyl sphingoid base" RELATED [SUBMITTER] synonym: "beta-D-GalCer" RELATED [SUBMITTER] synonym: "beta-galactocerebroside" RELATED [SUBMITTER] xref: PMID:10748143 {source="SUBMITTER"} xref: PMID:3921539 {source="SUBMITTER"} is_a: CHEBI:36498 ! galactosylceramide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17NO8R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "279.244" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.09542" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]([C@@H](*)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO" xsd:string [Term] id: CHEBI:143813 name: 1-radyl,2-acyl-sn-glycero-3-phospho-(1D-myo-2-acyl-inositol)(1-) namespace: chebi_ontology def: "A phosphatidylinositol where R1 can be an alkyl or an acyl chain and 2R2 is an acyl chain." [] subset: 2_STAR synonym: "1-radyl,2-acyl-sn-glycero-3-phospho-(1D-myo-2-acyl-inositol)" RELATED [UniProt] xref: PMID:9463366 {source="SUBMITTER"} is_a: CHEBI:50860 ! organic molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O12PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "359.201" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "359.03794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@H](CO*)OC(=O)*)(=O)[O-])O" xsd:string [Term] id: CHEBI:144644 name: a tetracycline zwittterion namespace: chebi_ontology subset: 2_STAR synonym: "a tetracycline" RELATED [UniProt] is_a: CHEBI:26895 ! tetracyclines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H17N2O7R5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "409.370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "409.10358" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=C(C=C(C(=C1C(C=3[C@]([C@@H]([C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3O)=O)C(N)=O)[NH+](C)C)[H])*)(C2(*)*)[H])=O)O)*)*" xsd:string [Term] id: CHEBI:145544 name: S-nitrosoglutathione(1-) namespace: chebi_ontology def: "A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-nitrosoglutathione; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-ammonio-5-{[(2S)-1-[(carboxylatomethyl)amino]-3-(nitrosothio)-1-oxopropan-2-yl]amino}-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-(nitrososulfanyl)-1-oxopropan-2-yl]amino}-5-oxopentanoate" RELATED [IUPAC] synonym: "GSNO(1-)" RELATED [ChEBI] synonym: "L-gamma-glutamyl-S-nitroso-L-cysteinylglycine(1-)" RELATED [ChEBI] synonym: "S-nitrosoglutathione" RELATED [UniProt] xref: MetaCyc:S-NITROSOGLUTATHIONE is_a: CHEBI:60334 ! peptide anion relationship: is_conjugate_acid_of CHEBI:43056 ! S-nitrosoglutathione(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15N4O7S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-1/t5-,6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HYHSBSXUHZOYLX-WDSKDSINSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "335.310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "335.06669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]" xsd:string [Term] id: CHEBI:145545 name: nitrosothio compound namespace: chebi_ontology def: "Any nitroso compound in which a carbon atom of an organyl group is attached to the sulfur atom of a nitrosothio group: R-S-N=O." [] subset: 2_STAR synonym: "nitrosothio compounds" RELATED [ChEBI] synonym: "S-nitrosothiol compound" RELATED [ChEBI] synonym: "S-nitrosothiols" RELATED [SUBMITTER] synonym: "SNO compound" RELATED [SUBMITTER] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35800 ! nitroso compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NOSR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.97006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*SN=O" xsd:string [Term] id: CHEBI:145555 name: macropolylide namespace: chebi_ontology def: "Macrolides (macrocyclic lactones) in which the macrocyclic ring contains more than one ester linkage. Macropolylides include macrodiolides, macrotriolides, macrotetrolides and macropentolides, each containing di-, tri-, tetra-, and penta- ester linkages, respectively, in one macrocyclic ring. Macrocyclic lactones containing nitrogen in their skeletons (azamacrolides and macrolide lactams) and also containing oxazole or thiazole in their skeletons are known in nature." [] subset: 3_STAR synonym: "macropolylides" RELATED [ChEBI] is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:145556 name: macrodiolide namespace: chebi_ontology def: "A macropolylide which contains two ester linkages in one macrocyclic ring." [] subset: 3_STAR synonym: "macrodiolides" RELATED [ChEBI] xref: PMID:17446696 {source="Europe PMC"} xref: PMID:29624065 {source="Europe PMC"} xref: PMID:29671776 {source="Europe PMC"} xref: PMID:31247219 {source="Europe PMC"} is_a: CHEBI:145555 ! macropolylide [Term] id: CHEBI:145565 name: macrolide lactam namespace: chebi_ontology def: "A macrolide in which the macrocyclic lactone ring includes an amide group." [] subset: 3_STAR synonym: "macrolide lactams" RELATED [ChEBI] xref: PMID:11678663 {source="Europe PMC"} xref: PMID:12227772 {source="Europe PMC"} xref: PMID:15248618 {source="Europe PMC"} xref: PMID:17378533 {source="Europe PMC"} xref: PMID:31226284 {source="Europe PMC"} is_a: CHEBI:24995 ! lactam is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:145932 name: (S)-2-methylbutanoate namespace: chebi_ontology def: "A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-methylbutyrate" RELATED [ChEBI] synonym: "(2S)-2-methylbutyric acid anion" RELATED [ChEBI] synonym: "(S)-2-methylbutanoate" EXACT [UniProt] synonym: "(S)-2-methylbutyrate" RELATED [ChEBI] synonym: "(S)-alpha-methylbutyrate" RELATED [ChEBI] xref: PMID:16819884 {source="Europe PMC"} is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58956 ! branched-chain saturated fatty acid anion is_a: CHEBI:83976 ! 2-methyl fatty acid anion relationship: is_conjugate_base_of CHEBI:38655 ! (S)-2-methylbutyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLAMNBDJUVNPJU-BYPYZUCNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@H](CC)C)=O" xsd:string [Term] id: CHEBI:145947 name: antiatherosclerotic agent namespace: chebi_ontology def: "A cardiovascular drug that prevents atherosclerosis (a disease in which the inside of an artery narrows due to the build up of plaque). Compare with antiatherogenic agent." [] subset: 3_STAR synonym: "anti-atherosclerotic agent" RELATED [ChEBI] synonym: "anti-atherosclerotic agents" RELATED [ChEBI] synonym: "anti-atherosclerotic drug" RELATED [ChEBI] synonym: "anti-atherosclerotic drugs" RELATED [ChEBI] synonym: "antiatherosclerotic agent" EXACT [ChEBI] synonym: "antiatherosclerotic agents" RELATED [ChEBI] synonym: "antiatherosclerotic drug" RELATED [ChEBI] synonym: "antiatherosclerotic drugs" RELATED [ChEBI] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:147285 name: EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor namespace: chebi_ontology def: "An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69)." [] subset: 3_STAR synonym: "3C-like protease inhibitor" RELATED [ChEBI] synonym: "3C-like protease inhibitors" RELATED [ChEBI] synonym: "3cLpro inhibitor" RELATED [ChEBI] synonym: "3cLpro inhibitors" RELATED [ChEBI] synonym: "coronavirus 3C-like protease inhibitor" RELATED [ChEBI] synonym: "coronavirus 3C-like protease inhibitors" RELATED [ChEBI] synonym: "EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.22.69 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.22.69 inhibitors" RELATED [ChEBI] synonym: "Mpro inhibitor" RELATED [ChEBI] synonym: "Mpro inhibitors" RELATED [ChEBI] synonym: "SARS 3C-like protease inhibitor" RELATED [ChEBI] synonym: "SARS 3C-like protease inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus 3CL protease inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus 3CL protease inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus main peptidase inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus main peptidase inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus main protease inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus main protease inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus main proteinase inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus main proteinase inhibitors" RELATED [ChEBI] synonym: "SARS-CoV 3CLpro enzyme inhibitor" RELATED [ChEBI] synonym: "SARS-CoV 3CLpro enzyme inhibitors" RELATED [ChEBI] synonym: "SARS-CoV main protease inhibitor" RELATED [ChEBI] synonym: "SARS-CoV main protease inhibitors" RELATED [ChEBI] synonym: "SARS-CoV Mpro inhibitor" RELATED [ChEBI] synonym: "SARS-CoV Mpro inhibitors" RELATED [ChEBI] synonym: "severe acute respiratory syndrome coronavirus main protease inhibitor" RELATED [ChEBI] synonym: "severe acute respiratory syndrome coronavirus main protease inhibitors" RELATED [ChEBI] xref: Wikipedia:C30_Endopeptidase is_a: CHEBI:76796 ! EC 3.4.22.* (cysteine endopeptidase) inhibitor [Term] id: CHEBI:147334 name: 1-phosphatidyl-1D-myo-inositol anion derivative namespace: chebi_ontology def: "A phosphatidylinositol anion where the inositol is either not phosphorylated or phosphorylated at position 4 and/or position 5; major species at pH 7.3." [] subset: 2_STAR synonym: "1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol anion derivative" RELATED [SUBMITTER] synonym: "a 1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol derivative" RELATED [UniProt] is_a: CHEBI:62643 ! anionic phospholipid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H14O13PR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "385.195" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "385.01720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O*)O*)O)O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O" xsd:string [Term] id: CHEBI:147335 name: 1-phosphatidyl-1D-myo-inositol-3-phosphate anion derivative namespace: chebi_ontology def: "A phosphatidylinositol anion where the inositol is phosphorylated at position 3 and either phosphorylated or not at position 4 and/or position 5; major species at pH 7.3." [] subset: 2_STAR synonym: "1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol-3-phosphate anion derivative" RELATED [SUBMITTER] synonym: "a 1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol-3-phosphate derivative" RELATED [UniProt] is_a: CHEBI:62643 ! anionic phospholipid property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H13O16P2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "463.159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "462.96788" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O*)O*)OP(=O)([O-])[O-])O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O" xsd:string [Term] id: CHEBI:149552 name: emetic namespace: chebi_ontology def: "Any agent that induces nausea and vomiting." [] subset: 3_STAR synonym: "emetics" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:149553 name: anticoronaviral agent namespace: chebi_ontology def: "Any antiviral agent which inhibits the activity of coronaviruses." [] subset: 3_STAR synonym: "anti-coronaviral agent" RELATED [ChEBI] synonym: "anti-coronaviral agents" RELATED [ChEBI] synonym: "anti-coronavirus agent" RELATED [ChEBI] synonym: "anti-coronavirus agents" RELATED [ChEBI] synonym: "anticoronaviral agent" EXACT [ChEBI] synonym: "anticoronaviral agents" RELATED [ChEBI] synonym: "anticoronaviral drug" RELATED [ChEBI] synonym: "anticoronaviral drugs" RELATED [ChEBI] synonym: "anticoronavirus agent" RELATED [ChEBI] synonym: "anticoronavirus agents" RELATED [ChEBI] synonym: "anticoronviral agent" RELATED [ChEBI] synonym: "anticoronviral agents" RELATED [ChEBI] xref: Wikipedia:Coronavirus is_a: CHEBI:22587 ! antiviral agent [Term] id: CHEBI:15075 name: selenate namespace: chebi_ontology def: "A divalent inorganic anion obtained by removal of both protons from selenic acid." [] subset: 3_STAR synonym: "[SeO4](2-)" RELATED [IUPAC] synonym: "Selenate" EXACT [ChemIDplus] synonym: "selenate" EXACT IUPAC_NAME [IUPAC] synonym: "selenate" EXACT [UniProt] synonym: "SELENATE ION" RELATED [PDBeChem] synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14124-68-6 {source="ChemIDplus"} xref: PDBeChem:SE4 is_a: CHEBI:33488 ! selenium oxoanion is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:33490 ! hydrogenselenate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYHFIVBSNOWOCQ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.95760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.89728" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][Se]([O-])(=O)=O" xsd:string [Term] id: CHEBI:15138 name: sulfide(2-) namespace: chebi_ontology def: "A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide." [] subset: 3_STAR synonym: "S(2-)" RELATED [IUPAC] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [ChemIDplus] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "sulphide" RELATED [ChEBI] xref: CAS:18496-25-8 {source="ChemIDplus"} xref: UM-BBD_compID:c0569 {source="UM-BBD"} is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:29919 ! hydrosulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/S/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCKMPCXJQFINFW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97317" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S--]" xsd:string [Term] id: CHEBI:15318 name: xanthine namespace: chebi_ontology def: "A purine nucleobase found in humans and other organisms." [] subset: 3_STAR synonym: "2,6-dioxopurine" RELATED [ChEBI] synonym: "2,6-dioxopurines" RELATED [ChEBI] synonym: "xanthine" EXACT [ChEBI] synonym: "xanthines" RELATED [ChEBI] xref: ECMDB:ECMDB00292 xref: KNApSAcK:C00019660 xref: PMID:1557408 {source="Europe PMC"} xref: PMID:24629268 {source="Europe PMC"} xref: PMID:9007687 {source="Europe PMC"} xref: YMDB:YMDB00263 is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_functional_parent CHEBI:16235 ! guanine relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.111" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.03343" xsd:string [Term] id: CHEBI:15339 name: acceptor namespace: chebi_ontology alt_id: CHEBI:13699 alt_id: CHEBI:2377 def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." [] subset: 3_STAR synonym: "A" RELATED [KEGG_COMPOUND] synonym: "accepteur" RELATED [ChEBI] synonym: "Acceptor" EXACT [KEGG_COMPOUND] synonym: "Akzeptor" RELATED [ChEBI] synonym: "Hydrogen-acceptor" RELATED [KEGG_COMPOUND] synonym: "Oxidized donor" RELATED [KEGG_COMPOUND] xref: KEGG:C00028 xref: KEGG:C16722 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:15343 name: acetaldehyde namespace: chebi_ontology alt_id: CHEBI:13703 alt_id: CHEBI:22158 alt_id: CHEBI:2383 alt_id: CHEBI:40533 def: "The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke." [] subset: 3_STAR synonym: "Acetaldehyd" RELATED [NIST_Chemistry_WebBook] synonym: "ACETALDEHYDE" EXACT [PDBeChem] synonym: "Acetaldehyde" EXACT [KEGG_COMPOUND] synonym: "acetaldehyde" EXACT [UniProt] synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "acetaldehydes" RELATED [ChEBI] synonym: "acetic aldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Azetaldehyd" RELATED [ChEBI] synonym: "Ethanal" RELATED [KEGG_COMPOUND] synonym: "ethyl aldehyde" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:505984 {source="Beilstein"} xref: CAS:75-07-0 {source="NIST Chemistry WebBook"} xref: CAS:75-07-0 {source="ChemIDplus"} xref: CAS:75-07-0 {source="KEGG COMPOUND"} xref: Gmelin:779 {source="Gmelin"} xref: HMDB:HMDB0000990 xref: KEGG:C00084 xref: KNApSAcK:C00007392 xref: LINCS:LSM-37193 xref: PDBeChem:ACE xref: PMID:11058591 {source="Europe PMC"} xref: PMID:110589 {source="Europe PMC"} xref: PMID:11087437 {source="Europe PMC"} xref: PMID:11290854 {source="Europe PMC"} xref: PMID:15239123 {source="Europe PMC"} xref: PMID:15833031 {source="Europe PMC"} xref: PMID:16404561 {source="Europe PMC"} xref: PMID:16485909 {source="Europe PMC"} xref: PMID:18001279 {source="Europe PMC"} xref: PMID:19396661 {source="Europe PMC"} xref: PMID:2233695 {source="Europe PMC"} xref: PMID:24282063 {source="Europe PMC"} xref: PMID:24326678 {source="Europe PMC"} xref: PMID:24503565 {source="Europe PMC"} xref: PMID:4239189 {source="Europe PMC"} xref: PMID:5526694 {source="Europe PMC"} xref: PMID:6036728 {source="Europe PMC"} xref: PMID:7163973 {source="Europe PMC"} xref: PMID:9171333 {source="Europe PMC"} xref: Reaxys:505984 {source="Reaxys"} xref: UM-BBD_compID:c0160 {source="UM-BBD"} xref: Wikipedia:Acetaldehyde is_a: CHEBI:17478 ! aldehyde relationship: has_role CHEBI:17654 ! electron acceptor relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O/c1-2-3/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IKHGUXGNUITLKF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.05256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.02621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C)=O" xsd:string [Term] id: CHEBI:15346 name: coenzyme A namespace: chebi_ontology alt_id: CHEBI:13294 alt_id: CHEBI:13295 alt_id: CHEBI:13298 alt_id: CHEBI:23355 alt_id: CHEBI:3771 alt_id: CHEBI:41597 alt_id: CHEBI:41631 alt_id: CHEBI:741566 def: "A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit." [] subset: 3_STAR synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" RELATED [ChEBI] synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" RELATED [ChEBI] synonym: "CoA" RELATED [KEGG_COMPOUND] synonym: "CoA-SH" RELATED [KEGG_COMPOUND] synonym: "CoASH" RELATED [ChEBI] synonym: "Coenzym A" RELATED [ChEBI] synonym: "COENZYME A" EXACT [PDBeChem] synonym: "Coenzyme A" EXACT [KEGG_COMPOUND] synonym: "HSCoA" RELATED [ChEBI] synonym: "Koenzym A" RELATED [ChEBI] xref: Beilstein:77809 {source="Beilstein"} xref: CAS:85-61-0 {source="ChemIDplus"} xref: CAS:85-61-0 {source="KEGG COMPOUND"} xref: DrugBank:DB01992 xref: KEGG:C00010 xref: KNApSAcK:C00007258 xref: PDBeChem:COA xref: PDBeChem:COZ xref: PMID:11923312 {source="Europe PMC"} xref: PMID:13025483 {source="Europe PMC"} xref: PMID:15014152 {source="Europe PMC"} xref: PMID:15893380 {source="Europe PMC"} xref: PMID:18407920 {source="Europe PMC"} xref: PMID:19666462 {source="Europe PMC"} xref: PMID:20351285 {source="Europe PMC"} xref: PMID:2981478 {source="Europe PMC"} xref: PMID:7310833 {source="ChEMBL"} xref: Wikipedia:Coenzyme_A is_a: CHEBI:37240 ! adenosine 3',5'-bisphosphate relationship: has_functional_parent CHEBI:16761 ! ADP relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57287 ! coenzyme A(4-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H36N7O16P3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGJOEKWQDUBAIZ-IBOSZNHHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "767.53540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "767.11521" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" xsd:string [Term] id: CHEBI:15351 name: acetyl-CoA namespace: chebi_ontology alt_id: CHEBI:13712 alt_id: CHEBI:22192 alt_id: CHEBI:2408 alt_id: CHEBI:40470 def: "An acyl-CoA having acetyl as its S-acetyl component." [] subset: 3_STAR synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "AcCoA" RELATED [ChEBI] synonym: "Acetyl coenzyme A" RELATED [KEGG_COMPOUND] synonym: "Acetyl-CoA" EXACT [KEGG_COMPOUND] synonym: "S-acetyl-CoA" RELATED [ChEBI] synonym: "S-acetyl-coenzyme A" RELATED [ChEBI] xref: CAS:72-89-9 {source="ChemIDplus"} xref: CAS:72-89-9 {source="KEGG COMPOUND"} xref: ECMDB:ECMDB01206 xref: HMDB:HMDB0001206 xref: KEGG:C00024 xref: KNApSAcK:C00007259 xref: PDBeChem:ACO xref: PMID:12527305 {source="Europe PMC"} xref: PMID:12739170 {source="Europe PMC"} xref: PMID:15247244 {source="Europe PMC"} xref: PMID:16101314 {source="Europe PMC"} xref: PMID:16667687 {source="Europe PMC"} xref: PMID:16708165 {source="Europe PMC"} xref: PMID:17189273 {source="Europe PMC"} xref: PMID:17242360 {source="Europe PMC"} xref: PMID:17631502 {source="Europe PMC"} xref: PMID:18613815 {source="Europe PMC"} xref: PMID:19356710 {source="Europe PMC"} xref: PMID:19596230 {source="Europe PMC"} xref: PMID:19914586 {source="Europe PMC"} xref: PMID:3950616 {source="Europe PMC"} xref: Reaxys:78145 {source="Reaxys"} xref: UM-BBD_compID:c0031 {source="UM-BBD"} xref: Wikipedia:Acetyl-CoA xref: YMDB:YMDB00312 is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:35224 ! effector relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:57288 ! acetyl-CoA(4-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H38N7O17P3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSLZBFCDCINBPY-ZSJPKINUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "809.57208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "809.12577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" xsd:string [Term] id: CHEBI:15354 name: choline namespace: chebi_ontology alt_id: CHEBI:13985 alt_id: CHEBI:23212 alt_id: CHEBI:3665 alt_id: CHEBI:41524 def: "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function." [] subset: 3_STAR synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "Bilineurine" RELATED [KEGG_COMPOUND] synonym: "Choline" EXACT [KEGG_COMPOUND] synonym: "choline" EXACT [UniProt] synonym: "CHOLINE ION" RELATED [PDBeChem] synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI] synonym: "N-trimethylethanolamine" RELATED [ChEBI] synonym: "trimethylethanolamine" RELATED [ChEBI] xref: Beilstein:1736748 {source="Beilstein"} xref: CAS:62-49-7 {source="ChemIDplus"} xref: CAS:62-49-7 {source="KEGG COMPOUND"} xref: Drug_Central:3097 {source="DrugCentral"} xref: DrugBank:DB00122 xref: ECMDB:ECMDB00097 xref: Gmelin:324597 {source="Gmelin"} xref: HMDB:HMDB0000097 xref: KEGG:C00114 xref: KEGG:D07690 xref: KNApSAcK:C00007298 xref: MetaCyc:CHOLINE xref: PDBeChem:CHT xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12826235 {source="Europe PMC"} xref: PMID:12946691 {source="Europe PMC"} xref: PMID:14972364 {source="Europe PMC"} xref: PMID:16210714 {source="Europe PMC"} xref: PMID:17087106 {source="Europe PMC"} xref: PMID:17283071 {source="Europe PMC"} xref: PMID:17344490 {source="Europe PMC"} xref: PMID:18204095 {source="Europe PMC"} xref: PMID:18230680 {source="Europe PMC"} xref: PMID:18786517 {source="Europe PMC"} xref: PMID:18786520 {source="Europe PMC"} xref: PMID:19246089 {source="Europe PMC"} xref: PMID:20038853 {source="Europe PMC"} xref: PMID:20446114 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:22961562 {source="Europe PMC"} xref: PMID:23095202 {source="Europe PMC"} xref: PMID:23616508 {source="Europe PMC"} xref: PMID:23637565 {source="Europe PMC"} xref: PMID:23733158 {source="Europe PMC"} xref: PMID:6420466 {source="Europe PMC"} xref: PMID:7590654 {source="Europe PMC"} xref: PMID:9517478 {source="Europe PMC"} xref: Reaxys:1736748 {source="Reaxys"} xref: Wikipedia:Choline xref: YMDB:YMDB00227 is_a: CHEBI:23217 ! cholines relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:33284 ! nutrient relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H14NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OEYIOHPDSNJKLS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.17080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.10699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCO" xsd:string [Term] id: CHEBI:15356 name: cysteine namespace: chebi_ontology alt_id: CHEBI:14061 alt_id: CHEBI:23508 alt_id: CHEBI:4050 def: "A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3." [] subset: 3_STAR synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "C" RELATED [ChEBI] synonym: "cisteina" RELATED [ChEBI] synonym: "Cys" RELATED [ChEBI] synonym: "Cystein" RELATED [ChEBI] synonym: "Cysteine" EXACT [KEGG_COMPOUND] synonym: "cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "cysteine" EXACT [ChEBI] synonym: "Hcys" RELATED [IUPAC] synonym: "Zystein" RELATED [ChEBI] xref: Beilstein:1721406 {source="Beilstein"} xref: CAS:3374-22-9 {source="ChemIDplus"} xref: CAS:3374-22-9 {source="NIST Chemistry WebBook"} xref: CAS:3374-22-9 {source="KEGG COMPOUND"} xref: Gmelin:2933 {source="Gmelin"} xref: KEGG:C00736 xref: KNApSAcK:C00001351 xref: KNApSAcK:C00007323 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:25181601 {source="Europe PMC"} xref: Reaxys:1721406 {source="Reaxys"} xref: Wikipedia:Cysteine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50326 ! sulfanylmethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32458 ! cysteinium relationship: is_tautomer_of CHEBI:35237 ! cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.15922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CS)C(O)=O" xsd:string [Term] id: CHEBI:15366 name: acetic acid namespace: chebi_ontology alt_id: CHEBI:22169 alt_id: CHEBI:2387 alt_id: CHEBI:40486 def: "A simple monocarboxylic acid containing two carbons." [] subset: 3_STAR synonym: "ACETIC ACID" EXACT [PDBeChem] synonym: "Acetic acid" EXACT [KEGG_COMPOUND] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide acetique" RELATED [ChemIDplus] synonym: "AcOH" RELATED [ChEBI] synonym: "CH3-COOH" RELATED [IUPAC] synonym: "CH3CO2H" RELATED [ChEBI] synonym: "E 260" RELATED [ChEBI] synonym: "E-260" RELATED [ChEBI] synonym: "E260" RELATED [ChEBI] synonym: "Essigsaeure" RELATED [ChEBI] synonym: "Ethanoic acid" RELATED [KEGG_COMPOUND] synonym: "ethoic acid" RELATED [ChEBI] synonym: "Ethylic acid" RELATED [ChemIDplus] synonym: "HOAc" RELATED [ChEBI] synonym: "INS No. 260" RELATED [ChEBI] synonym: "MeCO2H" RELATED [ChEBI] synonym: "MeCOOH" RELATED [ChEBI] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:506007 {source="Beilstein"} xref: CAS:64-19-7 {source="ChemIDplus"} xref: CAS:64-19-7 {source="NIST Chemistry WebBook"} xref: CAS:64-19-7 {source="KEGG COMPOUND"} xref: Drug_Central:4211 {source="DrugCentral"} xref: Gmelin:1380 {source="Gmelin"} xref: HMDB:HMDB0000042 xref: KEGG:C00033 xref: KEGG:D00010 xref: KNApSAcK:C00001176 xref: LIPID_MAPS_instance:LMFA01010002 {source="LIPID MAPS"} xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PDBeChem:ACY xref: PMID:12005138 {source="Europe PMC"} xref: PMID:15107950 {source="Europe PMC"} xref: PMID:16630552 {source="Europe PMC"} xref: PMID:16774200 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19416101 {source="Europe PMC"} xref: PMID:19469536 {source="Europe PMC"} xref: PMID:22153255 {source="Europe PMC"} xref: PMID:22173419 {source="Europe PMC"} xref: PPDB:1333 xref: Reaxys:506007 {source="Reaxys"} xref: Wikipedia:Acetic_acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:64049 ! food acidity regulator relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:30089 ! acetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QTBSBXVTEAMEQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.05200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)=O" xsd:string [Term] id: CHEBI:15369 name: actinomycin namespace: chebi_ontology alt_id: CHEBI:13723 alt_id: CHEBI:22220 alt_id: CHEBI:2445 def: "A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides." [] subset: 3_STAR synonym: "Actinomycin" EXACT [KEGG_COMPOUND] synonym: "actinomycins" RELATED [ChEBI] xref: CAS:1402-38-6 {source="KEGG COMPOUND"} xref: CAS:1402-38-6 {source="ChemIDplus"} xref: KEGG:C01775 is_a: CHEBI:23239 ! chromopeptide [Term] id: CHEBI:15377 name: water namespace: chebi_ontology alt_id: CHEBI:10743 alt_id: CHEBI:13352 alt_id: CHEBI:27313 alt_id: CHEBI:42043 alt_id: CHEBI:42857 alt_id: CHEBI:43228 alt_id: CHEBI:44292 alt_id: CHEBI:44701 alt_id: CHEBI:44819 alt_id: CHEBI:5585 def: "An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms." [] subset: 3_STAR synonym: "[OH2]" RELATED [IUPAC] synonym: "acqua" RELATED [ChEBI] synonym: "agua" RELATED [ChEBI] synonym: "aqua" RELATED [ChEBI] synonym: "BOUND WATER" RELATED [PDBeChem] synonym: "dihydridooxygen" RELATED [IUPAC] synonym: "dihydrogen oxide" RELATED [IUPAC] synonym: "eau" RELATED [ChEBI] synonym: "H2O" RELATED [KEGG_COMPOUND] synonym: "H2O" RELATED [UniProt] synonym: "HOH" RELATED [ChEBI] synonym: "hydrogen hydroxide" RELATED [ChEBI] synonym: "oxidane" EXACT IUPAC_NAME [IUPAC] synonym: "Wasser" RELATED [ChEBI] synonym: "WATER" EXACT [PDBeChem] synonym: "Water" EXACT [KEGG_COMPOUND] synonym: "water" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587155 {source="Beilstein"} xref: CAS:7732-18-5 {source="NIST Chemistry WebBook"} xref: CAS:7732-18-5 {source="ChemIDplus"} xref: CAS:7732-18-5 {source="KEGG COMPOUND"} xref: Gmelin:117 {source="Gmelin"} xref: HMDB:HMDB0002111 xref: KEGG:C00001 xref: KEGG:D00001 xref: MetaCyc:WATER xref: MolBase:1 xref: PDBeChem:HOH xref: Reaxys:3587155 {source="Reaxys"} xref: Wikipedia:Water is_a: CHEBI:33693 ! oxygen hydride is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:52625 ! inorganic hydroxy compound relationship: has_role CHEBI:48360 ! amphiprotic solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76413 ! greenhouse gas relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16234 ! hydroxide relationship: is_conjugate_base_of CHEBI:29412 ! oxonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLYOFNOQVPJJNP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.01530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[H]" xsd:string [Term] id: CHEBI:15379 name: dioxygen namespace: chebi_ontology alt_id: CHEBI:10745 alt_id: CHEBI:13416 alt_id: CHEBI:23833 alt_id: CHEBI:25366 alt_id: CHEBI:30491 alt_id: CHEBI:44742 alt_id: CHEBI:7860 subset: 3_STAR synonym: "[OO]" RELATED [MolBase] synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC] synonym: "dioxygene" RELATED [ChEBI] synonym: "Disauerstoff" RELATED [ChEBI] synonym: "E 948" RELATED [ChEBI] synonym: "E-948" RELATED [ChEBI] synonym: "E948" RELATED [ChEBI] synonym: "molecular oxygen" RELATED [ChEBI] synonym: "O2" RELATED [UniProt] synonym: "O2" RELATED [IUPAC] synonym: "O2" RELATED [KEGG_COMPOUND] synonym: "Oxygen" RELATED [KEGG_COMPOUND] synonym: "OXYGEN MOLECULE" RELATED [PDBeChem] xref: CAS:7782-44-7 {source="NIST Chemistry WebBook"} xref: CAS:7782-44-7 {source="ChemIDplus"} xref: CAS:7782-44-7 {source="KEGG COMPOUND"} xref: Gmelin:485 {source="Gmelin"} xref: HMDB:HMDB0001377 xref: KEGG:C00007 xref: KEGG:D00003 xref: MetaCyc:OXYGEN-MOLECULE xref: MolBase:750 xref: PDBeChem:OXY xref: PMID:10906528 {source="Europe PMC"} xref: PMID:16977326 {source="Europe PMC"} xref: PMID:18210929 {source="Europe PMC"} xref: PMID:18638417 {source="Europe PMC"} xref: PMID:19840863 {source="Europe PMC"} xref: PMID:7710549 {source="Europe PMC"} xref: PMID:9463773 {source="Europe PMC"} xref: Wikipedia:Oxygen is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33263 ! diatomic oxygen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77974 ! food packaging gas relationship: is_conjugate_base_of CHEBI:29793 ! hydridodioxygen(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYMOFIZGZYHOMD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.99880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=O" xsd:string [Term] id: CHEBI:15393 name: (+)-borneol namespace: chebi_ontology alt_id: CHEBI:10756 alt_id: CHEBI:14 alt_id: CHEBI:18440 subset: 3_STAR synonym: "(+)-Borneol" EXACT [KEGG_COMPOUND] synonym: "(1R,2S,4R)-(+)-Borneol" RELATED [KEGG_COMPOUND] synonym: "(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,2S,4R)-borneol" RELATED [ChemIDplus] synonym: "(1R,2S,4R)-borneol" RELATED [UniProt] synonym: "(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [ChemIDplus] synonym: "Borneocamphor" RELATED [KEGG_COMPOUND] synonym: "D-borneol" RELATED [ChemIDplus] synonym: "d-Borneol" RELATED [KEGG_COMPOUND] synonym: "d-borneol" RELATED [ChemIDplus] synonym: "endo-2-Bornanol" RELATED [KEGG_COMPOUND] synonym: "Sumatra camphor" RELATED [KEGG_COMPOUND] xref: Beilstein:2038056 {source="Beilstein"} xref: CAS:464-43-7 {source="KEGG COMPOUND"} xref: CAS:464-43-7 {source="ChemIDplus"} xref: KEGG:C01765 xref: KNApSAcK:C00011023 is_a: CHEBI:28093 ! borneol relationship: is_enantiomer_of CHEBI:15394 ! (-)-borneol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTGKSKDOIYIVQL-WEDXCCLWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2" xsd:string [Term] id: CHEBI:15394 name: (-)-borneol namespace: chebi_ontology alt_id: CHEBI:10773 alt_id: CHEBI:18478 alt_id: CHEBI:83 subset: 3_STAR synonym: "(-)-Borneol" EXACT [KEGG_COMPOUND] synonym: "(1S,2R,4S)-(-)-Borneol" RELATED [KEGG_COMPOUND] synonym: "(1S,2R,4S)-(-)-borneol" RELATED [NIST_Chemistry_WebBook] synonym: "(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(1S,2R,4S)-borneol" RELATED [UniProt] synonym: "(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST_Chemistry_WebBook] synonym: "L-Borneol" RELATED [KEGG_COMPOUND] synonym: "L-borneol" RELATED [NIST_Chemistry_WebBook] synonym: "l-borneol" RELATED [ChemIDplus] synonym: "Linderol" RELATED [KEGG_COMPOUND] xref: Beilstein:2038053 {source="Beilstein"} xref: Beilstein:3587558 {source="Beilstein"} xref: CAS:464-45-9 {source="ChemIDplus"} xref: CAS:464-45-9 {source="NIST Chemistry WebBook"} xref: CAS:464-45-9 {source="KEGG COMPOUND"} xref: KEGG:C01766 xref: KNApSAcK:C00011024 is_a: CHEBI:28093 ! borneol relationship: is_enantiomer_of CHEBI:15393 ! (+)-borneol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTGKSKDOIYIVQL-QXFUBDJGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2" xsd:string [Term] id: CHEBI:15414 name: S-adenosyl-L-methionine namespace: chebi_ontology alt_id: CHEBI:10786 alt_id: CHEBI:10833 alt_id: CHEBI:12742 alt_id: CHEBI:12757 alt_id: CHEBI:12760 alt_id: CHEBI:22036 alt_id: CHEBI:45607 alt_id: CHEBI:527887 alt_id: CHEBI:8946 def: "A sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine." [] subset: 3_STAR synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" RELATED [ChemIDplus] synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" RELATED [IUPAC] synonym: "Acylcarnitine" RELATED [KEGG_COMPOUND] synonym: "AdoMet" RELATED [JCBN] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-methionine" RELATED [JCBN] synonym: "S-Adenosyl-L-methionine" EXACT [KEGG_COMPOUND] synonym: "S-adenosyl-L-methionine" EXACT [ChEBI] synonym: "S-Adenosylmethionine" RELATED [KEGG_COMPOUND] synonym: "S-adenosylmethionine" RELATED [ChEBI] synonym: "SAM" RELATED [JCBN] synonym: "SAMe" RELATED [ChemIDplus] xref: Beilstein:3576439 {source="Beilstein"} xref: CAS:29908-03-0 {source="KEGG COMPOUND"} xref: CAS:29908-03-0 {source="ChemIDplus"} xref: COMe:MOL000172 xref: DrugBank:DB00118 xref: HMDB:HMDB0001185 xref: KEGG:C00019 xref: KNApSAcK:C00007347 xref: MetaCyc:S-ADENOSYLMETHIONINE xref: PMID:11017945 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:3919754 {source="Reaxys"} xref: Wikipedia:S-Adenosyl_methionine is_a: CHEBI:26830 ! sulfonium compound relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:67040 ! S-adenosyl-L-methioninate relationship: is_enantiomer_of CHEBI:156255 ! S-adenosyl-D-methionine relationship: is_tautomer_of CHEBI:59789 ! S-adenosyl-L-methionine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H23N6O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MEFKEPWMEQBLKI-AIRLBKTGSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "399.44500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.14452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" xsd:string [Term] id: CHEBI:15428 name: glycine namespace: chebi_ontology alt_id: CHEBI:10792 alt_id: CHEBI:14344 alt_id: CHEBI:24368 alt_id: CHEBI:42964 alt_id: CHEBI:5460 def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." [] subset: 3_STAR synonym: "Aminoacetic acid" RELATED [KEGG_COMPOUND] synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Aminoessigsaeure" RELATED [ChEBI] synonym: "aminoethanoic acid" RELATED [ChEBI] synonym: "aminoethanoic acid" RELATED [JCBN] synonym: "G" RELATED [ChEBI] synonym: "Gly" RELATED [KEGG_COMPOUND] synonym: "Glycin" RELATED [ChemIDplus] synonym: "GLYCINE" EXACT [PDBeChem] synonym: "Glycine" EXACT [KEGG_COMPOUND] synonym: "glycine" EXACT IUPAC_NAME [IUPAC] synonym: "Glycocoll" RELATED [ChemIDplus] synonym: "Glykokoll" RELATED [ChEBI] synonym: "Glyzin" RELATED [ChEBI] synonym: "H2N-CH2-COOH" RELATED [IUPAC] synonym: "Hgly" RELATED [IUPAC] synonym: "Leimzucker" RELATED [ChemIDplus] xref: Beilstein:635782 {source="Beilstein"} xref: CAS:56-40-6 {source="NIST Chemistry WebBook"} xref: CAS:56-40-6 {source="ChemIDplus"} xref: CAS:56-40-6 {source="KEGG COMPOUND"} xref: Drug_Central:1319 {source="DrugCentral"} xref: DrugBank:DB00145 xref: ECMDB:ECMDB00123 xref: Gmelin:1808 {source="Gmelin"} xref: HMDB:HMDB0000123 xref: KEGG:C00037 xref: KEGG:D00011 xref: KNApSAcK:C00001361 xref: MetaCyc:GLY xref: PDBeChem:GLY xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11019925 {source="Europe PMC"} xref: PMID:11174716 {source="Europe PMC"} xref: PMID:11542461 {source="Europe PMC"} xref: PMID:11806864 {source="Europe PMC"} xref: PMID:12631515 {source="Europe PMC"} xref: PMID:12754315 {source="Europe PMC"} xref: PMID:12770151 {source="Europe PMC"} xref: PMID:12921899 {source="Europe PMC"} xref: PMID:15331688 {source="Europe PMC"} xref: PMID:15388434 {source="Europe PMC"} xref: PMID:15710237 {source="Europe PMC"} xref: PMID:16105183 {source="Europe PMC"} xref: PMID:16151895 {source="Europe PMC"} xref: PMID:16214212 {source="Europe PMC"} xref: PMID:16417482 {source="Europe PMC"} xref: PMID:16444815 {source="Europe PMC"} xref: PMID:16664855 {source="Europe PMC"} xref: PMID:16901953 {source="Europe PMC"} xref: PMID:16918424 {source="Europe PMC"} xref: PMID:16986325 {source="Europe PMC"} xref: PMID:16998855 {source="Europe PMC"} xref: PMID:17154252 {source="Europe PMC"} xref: PMID:17383967 {source="Europe PMC"} xref: PMID:17582620 {source="Europe PMC"} xref: PMID:17970719 {source="Europe PMC"} xref: PMID:18079355 {source="Europe PMC"} xref: PMID:18396796 {source="Europe PMC"} xref: PMID:18440992 {source="Europe PMC"} xref: PMID:18593588 {source="Europe PMC"} xref: PMID:18816054 {source="Europe PMC"} xref: PMID:18840508 {source="Europe PMC"} xref: PMID:19028609 {source="Europe PMC"} xref: PMID:19120667 {source="Europe PMC"} xref: PMID:19449910 {source="Europe PMC"} xref: PMID:19526731 {source="Europe PMC"} xref: PMID:19544666 {source="Europe PMC"} xref: PMID:19738917 {source="Europe PMC"} xref: PMID:19916621 {source="Europe PMC"} xref: PMID:19924257 {source="Europe PMC"} xref: PMID:21751272 {source="Europe PMC"} xref: PMID:22044190 {source="Europe PMC"} xref: PMID:22079563 {source="Europe PMC"} xref: PMID:22234938 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22293292 {source="Europe PMC"} xref: PMID:22401276 {source="Europe PMC"} xref: PMID:22434786 {source="Europe PMC"} xref: Reaxys:635782 {source="Reaxys"} xref: Wikipedia:Glycine xref: YMDB:YMDB00016 is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:64570 ! EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor relationship: has_role CHEBI:64571 ! NMDA receptor agonist relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32508 ! glycinate relationship: is_conjugate_base_of CHEBI:32507 ! glycinium relationship: is_tautomer_of CHEBI:57305 ! glycine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHMQDGOQFOQNFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.06664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(O)=O" xsd:string [Term] id: CHEBI:15429 name: hydroxylamine namespace: chebi_ontology alt_id: CHEBI:10793 alt_id: CHEBI:14421 alt_id: CHEBI:24708 alt_id: CHEBI:43221 alt_id: CHEBI:5806 def: "The simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria." [] subset: 3_STAR synonym: "[NH2OH]" RELATED [IUPAC] synonym: "dihydridohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "H2NHO" RELATED [IUPAC] synonym: "HYDROXYAMINE" RELATED [PDBeChem] synonym: "Hydroxylamin" RELATED [ChEBI] synonym: "Hydroxylamine" EXACT [KEGG_COMPOUND] synonym: "hydroxylamine" EXACT [UniProt] synonym: "hydroxylamine" EXACT IUPAC_NAME [IUPAC] synonym: "oxyammonia" RELATED [NIST_Chemistry_WebBook] xref: CAS:7803-49-8 {source="NIST Chemistry WebBook"} xref: CAS:7803-49-8 {source="ChemIDplus"} xref: CAS:7803-49-8 {source="KEGG COMPOUND"} xref: Gmelin:478 {source="Gmelin"} xref: HMDB:HMDB0003338 xref: KEGG:C00192 xref: MetaCyc:HYDROXYLAMINE xref: PDBeChem:HOA xref: PMID:11053303 {source="Europe PMC"} xref: PMID:11160411 {source="Europe PMC"} xref: PMID:11226629 {source="Europe PMC"} xref: PMID:11750265 {source="Europe PMC"} xref: PMID:12962703 {source="Europe PMC"} xref: PMID:17385063 {source="Europe PMC"} xref: PMID:18399918 {source="Europe PMC"} xref: PMID:18515490 {source="Europe PMC"} xref: PMID:21185448 {source="Europe PMC"} xref: Reaxys:3587190 {source="Reaxys"} xref: Wikipedia:Hydroxylamine is_a: CHEBI:24709 ! hydroxylamines relationship: has_parent_hydride CHEBI:16134 ! ammonia relationship: has_role CHEBI:50566 ! nitric oxide donor relationship: has_role CHEBI:59740 ! nucleophilic reagent relationship: has_role CHEBI:63156 ! EC 1.1.3.13 (alcohol oxidase) inhibitor relationship: has_role CHEBI:63157 ! EC 4.2.1.22 (cystathionine beta-synthase) inhibitor relationship: has_role CHEBI:76976 ! bacterial xenobiotic metabolite relationship: has_role CHEBI:77090 ! EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:29772 ! hydroxyazanide relationship: is_conjugate_acid_of CHEBI:29773 ! aminooxidanide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3NO/c1-2/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AVXURJPOCDRRFD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.02996" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "33.02146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NO" xsd:string [Term] id: CHEBI:15440 name: squalene namespace: chebi_ontology alt_id: CHEBI:10795 alt_id: CHEBI:10843 alt_id: CHEBI:15104 alt_id: CHEBI:26746 alt_id: CHEBI:9245 def: "A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration." [] subset: 3_STAR synonym: "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" EXACT IUPAC_NAME [IUPAC] synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" RELATED [NIST_Chemistry_WebBook] synonym: "Spinacene" RELATED [KEGG_COMPOUND] synonym: "Squalene" EXACT [KEGG_COMPOUND] synonym: "squalene" EXACT [UniProt] synonym: "Supraene" RELATED [KEGG_COMPOUND] xref: Beilstein:1728920 {source="Beilstein"} xref: CAS:111-02-4 {source="KEGG COMPOUND"} xref: CAS:111-02-4 {source="ChemIDplus"} xref: CAS:111-02-4 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0000256 xref: KEGG:C00751 xref: KNApSAcK:C00003755 xref: LIPID_MAPS_instance:LMPR0106010002 {source="LIPID MAPS"} xref: MetaCyc:SQUALENE xref: PDBeChem:SQL xref: PMID:16341241 {source="Europe PMC"} xref: PMID:23625688 {source="Europe PMC"} xref: PMID:24362891 {source="Europe PMC"} xref: PMID:25286851 {source="Europe PMC"} xref: PMID:25286853 {source="Europe PMC"} xref: PMID:25987292 {source="Europe PMC"} xref: Wikipedia:Squalene is_a: CHEBI:35191 ! triterpene relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H50" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YYGNTYWPHWGJRM-AAJYLUCBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.39125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" xsd:string [Term] id: CHEBI:15524 name: glutaryl-CoA namespace: chebi_ontology alt_id: CHEBI:14326 alt_id: CHEBI:24332 alt_id: CHEBI:5436 def: "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid." [] subset: 3_STAR synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] synonym: "4-carboxybutanoyl-CoA" RELATED [ChEBI] synonym: "4-carboxybutanoyl-coenzyme A" RELATED [ChEBI] synonym: "coenzyme A, S-(hydrogen pentanedioate)" RELATED [ChemIDplus] synonym: "Glutaryl-CoA" EXACT [KEGG_COMPOUND] synonym: "glutaryl-coenzyme A" RELATED [ChEBI] xref: CAS:3131-84-8 {source="ChemIDplus"} xref: CAS:3131-84-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0001339 xref: KEGG:C00527 xref: PDBeChem:GRA xref: PMID:11024031 {source="Europe PMC"} xref: PMID:3971969 {source="Europe PMC"} xref: PMID:6547838 {source="Europe PMC"} xref: PMID:853337 {source="Europe PMC"} xref: PMID:8722121 {source="Europe PMC"} xref: UM-BBD_compID:c0222 {source="UM-BBD"} is_a: CHEBI:24333 ! glutaryl-CoAs relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57378 ! glutaryl-CoA(5-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H42N7O19P3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SYKWLIJQEHRDNH-CKRMAKSASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "881.63474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "881.14690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O" xsd:string [Term] id: CHEBI:15531 name: malonyl-CoA namespace: chebi_ontology alt_id: CHEBI:14565 alt_id: CHEBI:25135 alt_id: CHEBI:43979 alt_id: CHEBI:6661 def: "The S-malonyl derivative of coenzyme A." [] subset: 3_STAR synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] synonym: "Coenzyme A, S-(hydrogen propanedioate)" RELATED [ChemIDplus] synonym: "Malonyl coenzyme A" RELATED [KEGG_COMPOUND] synonym: "Malonyl-CoA" EXACT [KEGG_COMPOUND] synonym: "S-(Hydrogen malonyl)coenzyme A" RELATED [ChemIDplus] xref: CAS:524-14-1 {source="ChemIDplus"} xref: CAS:524-14-1 {source="KEGG COMPOUND"} xref: DrugBank:DB04524 xref: KEGG:C00083 xref: KNApSAcK:C00007260 xref: LIPID_MAPS_instance:LMFA07050031 {source="LIPID MAPS"} xref: MetaCyc:MALONYL-COA xref: PDBeChem:MLC xref: PMID:11117381 {source="Europe PMC"} xref: PMID:11934665 {source="Europe PMC"} xref: PMID:16651524 {source="Europe PMC"} xref: PMID:17126822 {source="Europe PMC"} xref: PMID:17522981 {source="Europe PMC"} xref: PMID:18294446 {source="Europe PMC"} xref: PMID:21199367 {source="Europe PMC"} xref: PMID:21508288 {source="Europe PMC"} xref: PMID:21763447 {source="Europe PMC"} xref: Reaxys:78309 {source="Reaxys"} xref: Wikipedia:Malonyl-CoA is_a: CHEBI:25136 ! malonyl-CoAs relationship: has_role CHEBI:63158 ! EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57384 ! malonyl-CoA(5-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H38N7O19P3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LTYOQGRJFJAKNA-DVVLENMVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "853.58158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "853.11560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O" xsd:string [Term] id: CHEBI:15570 name: D-alanine namespace: chebi_ontology alt_id: CHEBI:10840 alt_id: CHEBI:12899 alt_id: CHEBI:20893 alt_id: CHEBI:4087 alt_id: CHEBI:41756 alt_id: CHEBI:41798 alt_id: CHEBI:41848 alt_id: CHEBI:41877 def: "The D-enantiomer of alanine." [] subset: 3_STAR synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC] synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI] synonym: "(R)-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "D-2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Ala" RELATED [KEGG_COMPOUND] synonym: "D-Alanin" RELATED [ChEBI] synonym: "D-Alanine" EXACT [KEGG_COMPOUND] synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI] synonym: "DAL" RELATED [PDBeChem] xref: Beilstein:1720249 {source="Beilstein"} xref: CAS:338-69-2 {source="ChemIDplus"} xref: CAS:338-69-2 {source="NIST Chemistry WebBook"} xref: CAS:338-69-2 {source="KEGG COMPOUND"} xref: DrugBank:DB01786 xref: ECMDB:ECMDB01310 xref: Gmelin:82157 {source="Gmelin"} xref: HMDB:HMDB0001310 xref: KEGG:C00133 xref: KNApSAcK:C00019654 xref: MetaCyc:D-ALANINE xref: PDBeChem:DAL xref: PMID:10977898 {source="Europe PMC"} xref: PMID:1450921 {source="Europe PMC"} xref: PMID:22005737 {source="Europe PMC"} xref: PMID:22075031 {source="Europe PMC"} xref: PMID:22123251 {source="Europe PMC"} xref: PMID:22313760 {source="Europe PMC"} xref: PMID:3275662 {source="Europe PMC"} xref: Reaxys:1720249 {source="Reaxys"} xref: YMDB:YMDB00993 is_a: CHEBI:16449 ! alanine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77881 ! EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:32435 ! D-alaninate relationship: is_conjugate_base_of CHEBI:32436 ! D-alaninium relationship: is_enantiomer_of CHEBI:16977 ! L-alanine relationship: is_tautomer_of CHEBI:57416 ! D-alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:155837 name: tripeptide zwitterion namespace: chebi_ontology def: "A peptide zwitterion obtained from the tranfer of a proton from the carboxy group to the amino group of any tripeptide. It contains an equal number of positively-charged and negatively-charged functional groups. Major structure at pH 7.3." [] subset: 3_STAR synonym: "amino acid tripeptide zwitterion" RELATED [ChEBI] synonym: "amino acid tripeptide zwitterions" RELATED [ChEBI] synonym: "an L-amino acid tripeptide" RELATED [UniProt] synonym: "L-amino acid tripeptide zwitterion" RELATED [ChEBI] synonym: "L-amino acid tripeptide zwitterions" RELATED [ChEBI] is_a: CHEBI:60466 ! peptide zwitterion relationship: is_tautomer_of CHEBI:47923 ! tripeptide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8N3O4R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.05148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([C@@H]([NH3+])*)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*" xsd:string [Term] id: CHEBI:15603 name: L-leucine namespace: chebi_ontology alt_id: CHEBI:10866 alt_id: CHEBI:13131 alt_id: CHEBI:21348 alt_id: CHEBI:43646 alt_id: CHEBI:43695 alt_id: CHEBI:43733 alt_id: CHEBI:43814 alt_id: CHEBI:6260 def: "The L-enantiomer of leucine." [] subset: 3_STAR synonym: "(2S)-2-amino-4-methylpentanoic acid" RELATED [IUPAC] synonym: "(2S)-alpha-2-Amino-4-methylvaleric acid" RELATED [KEGG_COMPOUND] synonym: "(2S)-alpha-Leucine" RELATED [KEGG_COMPOUND] synonym: "(S)-(+)-leucine" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-leucine" RELATED [NIST_Chemistry_WebBook] synonym: "2-Amino-4-methylvaleric acid" RELATED [KEGG_COMPOUND] synonym: "L" RELATED [ChEBI] synonym: "L-Leucin" RELATED [ChEBI] synonym: "L-Leucine" EXACT [KEGG_COMPOUND] synonym: "L-leucine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Leuzin" RELATED [ChEBI] synonym: "Leu" RELATED [ChEBI] synonym: "LEUCINE" RELATED [PDBeChem] xref: Beilstein:1721722 {source="Beilstein"} xref: CAS:61-90-5 {source="NIST Chemistry WebBook"} xref: CAS:61-90-5 {source="ChemIDplus"} xref: CAS:61-90-5 {source="KEGG COMPOUND"} xref: Drug_Central:1557 {source="DrugCentral"} xref: DrugBank:DB00149 xref: ECMDB:ECMDB00687 xref: Gmelin:50204 {source="Gmelin"} xref: HMDB:HMDB0000687 xref: KEGG:C00123 xref: KEGG:D00030 xref: KNApSAcK:C00001377 xref: MetaCyc:LEU xref: PDBeChem:LEU_LFOH xref: PMID:17609475 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:24206068 {source="Europe PMC"} xref: PMID:24333966 {source="Europe PMC"} xref: PMID:8798704 {source="Europe PMC"} xref: Reaxys:1721722 {source="Reaxys"} xref: Wikipedia:Leucine xref: YMDB:YMDB00387 is_a: CHEBI:25017 ! leucine is_a: CHEBI:26463 ! pyruvate family amino acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32619 ! L-leucinate relationship: is_conjugate_base_of CHEBI:32620 ! L-leucinium relationship: is_enantiomer_of CHEBI:28225 ! D-leucine relationship: is_tautomer_of CHEBI:57427 ! L-leucine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.17296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:156132 name: L-thialysinium namespace: chebi_ontology def: "Major microspecies at pH 7.3." [] subset: 2_STAR synonym: "S-(2-aminoethyl)-L-cysteine" RELATED [UniProt] synonym: "S-(beta-aminoethyl)-L-cysteine" RELATED [SUBMITTER] xref: MetaCyc:S-2-AMINOETHYL-L-CYSTEINE {source="SUBMITTER"} xref: PMID:14766574 {source="SUBMITTER"} is_a: CHEBI:47910 ! S-substituted L-cysteine relationship: is_conjugate_acid_of CHEBI:497734 ! L-thialysine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H13N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHSJKUNUIHUPDF-BYPYZUCNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.06923" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@H](CSCC[NH3+])[NH3+])=O" xsd:string [Term] id: CHEBI:156255 name: S-adenosyl-D-methionine namespace: chebi_ontology subset: 2_STAR is_a: CHEBI:26830 ! sulfonium compound relationship: is_enantiomer_of CHEBI:15414 ! S-adenosyl-L-methionine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H23N6O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8-,10-,11-,14-,27?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MEFKEPWMEQBLKI-XCPQSEKJSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "399.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.14452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S+](C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(CC[C@@H](N)C(O)=O)C" xsd:string [Term] id: CHEBI:15693 name: aldose namespace: chebi_ontology alt_id: CHEBI:13755 alt_id: CHEBI:22305 alt_id: CHEBI:2561 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] subset: 3_STAR synonym: "Aldose" EXACT [KEGG_COMPOUND] synonym: "aldoses" RELATED [ChEBI] synonym: "an aldose" RELATED [UniProt] xref: KEGG:C01370 xref: Wikipedia:Aldose is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2(CH2O)n" xsd:string [Term] id: CHEBI:15699 name: L-homoserine namespace: chebi_ontology alt_id: CHEBI:13123 alt_id: CHEBI:21330 alt_id: CHEBI:43131 alt_id: CHEBI:6246 def: "The L-enantiomer of homoserine." [] subset: 3_STAR synonym: "(2S)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC] synonym: "2-Amino-4-hydroxybutanoic acid" RELATED [HMDB] synonym: "2-Amino-4-hydroxybutyric acid" RELATED [KEGG_COMPOUND] synonym: "Homoserine" RELATED [HMDB] synonym: "L-HOMOSERINE" EXACT [PDBeChem] synonym: "L-Homoserine" EXACT [KEGG_COMPOUND] synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721681 {source="Beilstein"} xref: CAS:672-15-1 {source="ChemIDplus"} xref: CAS:672-15-1 {source="KEGG COMPOUND"} xref: DrugBank:DB04193 xref: HMDB:HMDB0000719 xref: KEGG:C00263 xref: KNApSAcK:C00001366 xref: MetaCyc:HOMO-SER xref: PDBeChem:HSE xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1721681 {source="Reaxys"} xref: Wikipedia:Homoserine is_a: CHEBI:30653 ! homoserine relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_enantiomer_of CHEBI:30654 ! D-homoserine relationship: is_tautomer_of CHEBI:57476 ! L-homoserine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKAUYVFTDYCKQA-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCO)C(O)=O" xsd:string [Term] id: CHEBI:15705 name: L-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:13072 alt_id: CHEBI:13243 alt_id: CHEBI:13797 alt_id: CHEBI:21224 alt_id: CHEBI:6175 def: "Any alpha-amino acid having L-configuration at the alpha-carbon." [] subset: 3_STAR synonym: "L-2-Amino acid" RELATED [KEGG_COMPOUND] synonym: "L-alpha-amino acid" EXACT [IUPAC] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC] synonym: "L-alpha-amino acids" RELATED [ChEBI] synonym: "L-Amino acid" RELATED [KEGG_COMPOUND] xref: KEGG:C00151 is_a: CHEBI:33704 ! alpha-amino acid relationship: is_conjugate_acid_of CHEBI:59814 ! L-alpha-amino acid anion relationship: is_tautomer_of CHEBI:59869 ! L-alpha-amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H]([*])C(O)=O" xsd:string [Term] id: CHEBI:15721 name: sedoheptulose 7-phosphate namespace: chebi_ontology alt_id: CHEBI:15073 alt_id: CHEBI:15074 alt_id: CHEBI:26621 alt_id: CHEBI:4244 alt_id: CHEBI:9083 def: "A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway." [] subset: 3_STAR synonym: "altro-Heptulose 7-phosphate" RELATED [KEGG_COMPOUND] synonym: "D-altro-hept-2-ulose 7-phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "D-altro-Heptulose 7-phosphate" RELATED [KEGG_COMPOUND] synonym: "D-Sedoheptulose 7-phosphate" RELATED [KEGG_COMPOUND] synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG_COMPOUND] xref: CAS:2646-35-7 {source="ChemIDplus"} xref: HMDB:HMDB0001068 xref: KEGG:C00281 xref: KEGG:C05382 xref: MetaCyc:D-SEDOHEPTULOSE-7-P xref: Wikipedia:Sedoheptulose_7-phosphate is_a: CHEBI:35133 ! ketoheptose phosphate is_a: CHEBI:63403 ! sedoheptulose derivative relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57483 ! sedoheptulose 7-phosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H15O10P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JDTUMPKOJBQPKX-GBNDHIKLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.16180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.04028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" xsd:string [Term] id: CHEBI:15729 name: L-ornithine namespace: chebi_ontology alt_id: CHEBI:13148 alt_id: CHEBI:21367 alt_id: CHEBI:6280 def: "An optically active form of ornithine having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2,5-Diaminopentanoate" RELATED [KEGG_COMPOUND] synonym: "(S)-2,5-Diaminopentanoic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-2,5-diaminovaleric acid" RELATED [KEGG_COMPOUND] synonym: "(S)-alpha,delta-diaminovaleric acid" RELATED [HMDB] synonym: "(S)-ornithine" RELATED [ChemIDplus] synonym: "L-Ornithine" EXACT [KEGG_COMPOUND] synonym: "L-ornithine" EXACT [ChEBI] synonym: "L-ornithine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1722298 {source="ChemIDplus"} xref: CAS:70-26-8 {source="KEGG COMPOUND"} xref: CAS:70-26-8 {source="ChemIDplus"} xref: Drug_Central:3401 {source="DrugCentral"} xref: DrugBank:DB00129 xref: Gmelin:327282 {source="Gmelin"} xref: HMDB:HMDB0000214 xref: KEGG:C00077 xref: KEGG:D08302 xref: KNApSAcK:C00001384 xref: MetaCyc:ORNITHINE xref: PDBeChem:ORN xref: PMID:15576628 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:18676473 {source="Europe PMC"} xref: PMID:19083482 {source="Europe PMC"} xref: PMID:19173225 {source="Europe PMC"} xref: PMID:22033378 {source="Europe PMC"} xref: PMID:22133808 {source="Europe PMC"} xref: PMID:22387109 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:1722298 {source="Reaxys"} xref: Wikipedia:Ornithine is_a: CHEBI:18257 ! ornithine is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:46914 ! L-ornithinate relationship: is_conjugate_base_of CHEBI:46911 ! L-ornithinium(1+) relationship: is_enantiomer_of CHEBI:16176 ! D-ornithine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.16106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:15734 name: primary alcohol namespace: chebi_ontology alt_id: CHEBI:13676 alt_id: CHEBI:14887 alt_id: CHEBI:26262 alt_id: CHEBI:57489 alt_id: CHEBI:8406 def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." [] subset: 3_STAR synonym: "1-Alcohol" RELATED [KEGG_COMPOUND] synonym: "a primary alcohol" RELATED [UniProt] synonym: "Primary alcohol" EXACT [KEGG_COMPOUND] synonym: "primary alcohols" RELATED [ChEBI] xref: KEGG:C00226 is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.01839" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(O)([H])[H]" xsd:string [Term] id: CHEBI:15738 name: staurosporine namespace: chebi_ontology alt_id: CHEBI:15106 alt_id: CHEBI:45788 alt_id: CHEBI:9252 subset: 3_STAR synonym: "(+)-Staurosporine" RELATED [ChemIDplus] synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC] synonym: "AM-2282" RELATED [ChemIDplus] synonym: "antibiotic AM 2282" RELATED [ChemIDplus] synonym: "Staurosporin" RELATED [ChemIDplus] synonym: "Staurosporine" EXACT [KEGG_COMPOUND] synonym: "STS" RELATED [KEGG_COMPOUND] xref: CAS:62996-74-1 {source="ChemIDplus"} xref: CAS:62996-74-1 {source="KEGG COMPOUND"} xref: DrugBank:DB02010 xref: KEGG:C02079 xref: KNApSAcK:C00018127 xref: LINCS:LSM-1103 xref: PDBeChem:STU xref: PMID:15613975 {source="Europe PMC"} xref: PMID:15682296 {source="Europe PMC"} xref: PMID:18478334 {source="Europe PMC"} xref: PMID:22363408 {source="Europe PMC"} xref: PMID:32800439 {source="Europe PMC"} xref: PMID:34428735 {source="Europe PMC"} xref: Wikipedia:Staurosporine is_a: CHEBI:37697 ! indolocarbazole alkaloid is_a: CHEBI:38165 ! organic heterooctacyclic compound relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:37700 ! EC 2.7.11.13 (protein kinase C) inhibitor relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_base_of CHEBI:57491 ! staurosporinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H26N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HKSZLNNOFSGOKW-FYTWVXJKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "466.541" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "466.20049" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O" xsd:string [Term] id: CHEBI:15740 name: formate namespace: chebi_ontology alt_id: CHEBI:14276 alt_id: CHEBI:24081 def: "A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects." [] subset: 3_STAR synonym: "aminate" RELATED [ChEBI] synonym: "formate" EXACT IUPAC_NAME [IUPAC] synonym: "formate" EXACT [UniProt] synonym: "formiate" RELATED [ChEBI] synonym: "formic acid, ion(1-)" RELATED [ChemIDplus] synonym: "formylate" RELATED [ChEBI] synonym: "HCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen carboxylate" RELATED [ChEBI] synonym: "methanoate" RELATED [ChEBI] xref: Beilstein:1901205 {source="Beilstein"} xref: CAS:71-47-6 {source="ChemIDplus"} xref: CAS:71-47-6 {source="NIST Chemistry WebBook"} xref: Gmelin:1006 {source="Gmelin"} xref: HMDB:HMDB0000142 xref: KEGG:C00058 xref: MetaCyc:FORMATE xref: PMID:17190852 {source="Europe PMC"} xref: PMID:3946945 {source="Europe PMC"} xref: Reaxys:1901205 {source="Reaxys"} xref: UM-BBD_compID:c0106 {source="UM-BBD"} xref: Wikipedia:Formate is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30751 ! formic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDAGIHXWWSANSR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.01744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([O-])=O" xsd:string [Term] id: CHEBI:15741 name: succinic acid namespace: chebi_ontology alt_id: CHEBI:22943 alt_id: CHEBI:26807 alt_id: CHEBI:45639 alt_id: CHEBI:9304 def: "An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle." [] subset: 3_STAR synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus] synonym: "acide butanedioique" RELATED [ChEBI] synonym: "acide succinique" RELATED [ChEBI] synonym: "acidum succinicum" RELATED [ChemIDplus] synonym: "amber acid" RELATED [NIST_Chemistry_WebBook] synonym: "asuccin" RELATED [NIST_Chemistry_WebBook] synonym: "Bernsteinsaeure" RELATED [ChEBI] synonym: "Butandisaeure" RELATED [ChemIDplus] synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Butanedionic acid" RELATED [KEGG_COMPOUND] synonym: "Dihydrofumaric acid" RELATED [HMDB] synonym: "E363" RELATED [ChEBI] synonym: "Ethylenesuccinic acid" RELATED [KEGG_COMPOUND] synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC] synonym: "spirit of amber" RELATED [ChEBI] synonym: "SUCCINIC ACID" EXACT [PDBeChem] synonym: "Succinic acid" EXACT [KEGG_COMPOUND] synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1754069 {source="Beilstein"} xref: CAS:110-15-6 {source="NIST Chemistry WebBook"} xref: CAS:110-15-6 {source="KEGG COMPOUND"} xref: CAS:110-15-6 {source="ChemIDplus"} xref: Drug_Central:2487 {source="DrugCentral"} xref: DrugBank:DB00139 xref: ECMDB:ECMDB00254 xref: Gmelin:2785 {source="Gmelin"} xref: HMDB:HMDB0000254 xref: KEGG:C00042 xref: KNApSAcK:C00001205 xref: LIPID_MAPS_instance:LMFA01170043 {source="LIPID MAPS"} xref: MetaCyc:SUC xref: PDBeChem:SIN xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:1754069 {source="Reaxys"} xref: Wikipedia:Succinic_acid xref: YMDB:YMDB00338 is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:66987 ! radiation protective agent relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:30779 ! succinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDYFGRWQOYBRFD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.08800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCC(O)=O" xsd:string [Term] id: CHEBI:157693 name: 3-(3,4-substituted-phenyl)-1,1-dimethylurea namespace: chebi_ontology def: "A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a phenyl group which carries two unspecified groups at positions 3 and 4 of the phenyl ring." [] subset: 3_STAR synonym: "3-(3,4-substituted-phenyl)-1,1-dimethylureas" RELATED [ChEBI] synonym: "a 1,1-dimethyl-3-phenylurea" RELATED [UniProt] synonym: "N'-(3,4-substituted-phenyl)-N,N-dimethylurea" RELATED [ChEBI] synonym: "N'-(3,4-substituted-phenyl)-N,N-dimethylureas" RELATED [ChEBI] xref: MetaCyc:11-Dimethyl-3-Phenylureas xref: PMID:24123738 {source="SUBMITTER"} is_a: CHEBI:134043 ! phenylureas property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10N2OR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.07931" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)NC1=CC([*])=C([*])C=C1" xsd:string [Term] id: CHEBI:157763 name: polyprenol phosphate anion namespace: chebi_ontology def: "A polyprenol phosphate in which the hydroxyl hydrogen is replaced by a phospho group, major species at pH 7.3." [] subset: 2_STAR synonym: "a polyprenol phosphate" RELATED [UniProt] is_a: CHEBI:26244 ! prenols relationship: is_conjugate_base_of CHEBI:16460 ! polyprenol phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8)n.C5H9O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.0" xsd:string [Term] id: CHEBI:157775 name: N-acyl-beta-D-galactosylphytosphingosine namespace: chebi_ontology subset: 2_STAR synonym: "a beta-D-galactosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine" RELATED [UniProt] synonym: "beta-D-GalCer(t18:0)" RELATED [SUBMITTER] is_a: CHEBI:143593 ! beta-galactosylceramide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H48NO9R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "506.651" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "506.33291" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](CCCCCCCCCCCCCC)([C@@H](O)[C@@H](NC(=O)*)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O" xsd:string [Term] id: CHEBI:15778 name: N-acyl-D-amino acid namespace: chebi_ontology alt_id: CHEBI:12474 alt_id: CHEBI:21631 alt_id: CHEBI:7224 def: "Any N-acyl-amino acid in which the amino acid moiety has D configuration." [] subset: 3_STAR is_a: CHEBI:51569 ! N-acyl-amino acid is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: is_conjugate_acid_of CHEBI:59876 ! N-acyl-D-alpha-amino acid anion relationship: is_enantiomer_of CHEBI:21644 ! N-acyl-L-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3NO3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.01129" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H]([*])NC([*])=O" xsd:string [Term] id: CHEBI:15781 name: N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine namespace: chebi_ontology alt_id: CHEBI:12673 alt_id: CHEBI:21909 alt_id: CHEBI:7460 subset: 3_STAR synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt" RELATED [ChemIDplus] synonym: "Hercynine" RELATED [KEGG_COMPOUND] synonym: "hercynine" RELATED [UniProt] synonym: "Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine" RELATED [KEGG_COMPOUND] xref: CAS:534-30-5 {source="KEGG COMPOUND"} xref: CAS:534-30-5 {source="ChemIDplus"} xref: KEGG:C05575 is_a: CHEBI:21911 ! N(alpha)-methyl-L-histidines is_a: CHEBI:22860 ! amino-acid betaine relationship: is_conjugate_base_of CHEBI:67049 ! N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GPPYTCRVKHULJH-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.23442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.11643" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O" xsd:string [Term] id: CHEBI:15816 name: D-arginine namespace: chebi_ontology alt_id: CHEBI:12917 alt_id: CHEBI:20917 alt_id: CHEBI:4106 alt_id: CHEBI:41855 def: "A D-alpha-amino acid that is the D-isomer of arginine." [] subset: 3_STAR synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "(2R)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "(R)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI] synonym: "D-2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "D-Arginin" RELATED [ChEBI] synonym: "D-Arginine" EXACT [KEGG_COMPOUND] synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC] synonym: "DAR" RELATED [PDBeChem] xref: Beilstein:1725412 {source="Beilstein"} xref: CAS:157-06-2 {source="NIST Chemistry WebBook"} xref: CAS:157-06-2 {source="ChemIDplus"} xref: CAS:157-06-2 {source="KEGG COMPOUND"} xref: DrugBank:DB04027 xref: Gmelin:364938 {source="Gmelin"} xref: HMDB:HMDB0003416 xref: KEGG:C00792 xref: MetaCyc:CPD-220 xref: PDBeChem:DAR xref: PMID:15540275 {source="Europe PMC"} xref: PMID:15723827 {source="Europe PMC"} xref: PMID:16912865 {source="Europe PMC"} xref: PMID:19651461 {source="Europe PMC"} xref: PMID:22518022 {source="Europe PMC"} xref: Reaxys:1725412 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:29016 ! arginine relationship: has_role CHEBI:65053 ! EC 4.1.1.19 (arginine decarboxylase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32688 ! D-argininate relationship: is_conjugate_base_of CHEBI:32689 ! D-argininium(1+) relationship: is_enantiomer_of CHEBI:16467 ! L-arginine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.11168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CCCNC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI:15824 name: D-fructose namespace: chebi_ontology alt_id: CHEBI:12923 alt_id: CHEBI:20929 alt_id: CHEBI:4118 def: "Fructose is a levorotatory monosaccharide and an isomer of glucose. Although fructose is a hexose (6 carbon sugar), it generally exists as a 5-member hemiketal ring (a furanose)." [] subset: 3_STAR synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC] synonym: "D-arabino-Hexulose" RELATED [KEGG_COMPOUND] synonym: "D-Fru" RELATED [JCBN] synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC] synonym: "D-laevulose" RELATED [ChEBI] synonym: "Fruit sugar" RELATED [KEGG_COMPOUND] synonym: "Laevulose" RELATED [ChEBI] synonym: "Levulose" RELATED [KEGG_COMPOUND] xref: CAS:57-48-7 {source="ChemIDplus"} xref: CAS:57-48-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000660 xref: KEGG:C00095 xref: MetaCyc:FRU xref: PDBeChem:FRU xref: PMID:22735334 {source="Europe PMC"} is_a: CHEBI:28757 ! fructose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:15831 name: geranylgeranyl diphosphate namespace: chebi_ontology alt_id: CHEBI:14300 alt_id: CHEBI:24230 def: "A polyprenol diphosphate having geranylgeranyl as the polyprenyl component." [] subset: 3_STAR synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB07841 xref: LINCS:LSM-36848 is_a: CHEBI:37531 ! polyprenyl diphosphate relationship: is_conjugate_acid_of CHEBI:57533 ! geranylgeranyl diphosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H36O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OINNEUNVOZHBOX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "450.44316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "450.19363" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" xsd:string [Term] id: CHEBI:15841 name: polypeptide namespace: chebi_ontology alt_id: CHEBI:14860 alt_id: CHEBI:8314 def: "A peptide containing ten or more amino acid residues." [] subset: 3_STAR synonym: "polipeptido" RELATED [ChEBI] synonym: "Polypeptid" RELATED [ChEBI] synonym: "Polypeptide" EXACT [KEGG_COMPOUND] synonym: "polypeptides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00403 is_a: CHEBI:16670 ! peptide is_a: CHEBI:33839 ! macromolecule property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6N2O3R2(C2H2NOR)n" xsd:string [Term] id: CHEBI:15842 name: orotidine 5'-phosphate namespace: chebi_ontology alt_id: CHEBI:14699 alt_id: CHEBI:25723 alt_id: CHEBI:7788 def: "A pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase." [] subset: 3_STAR synonym: "2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "6-carboxy-5'-uridylic acid" RELATED [ChEBI] synonym: "orotidine 5'-(dihydrogen phosphate)" RELATED [ChEBI] synonym: "Orotidine 5'-phosphate" EXACT [KEGG_COMPOUND] synonym: "Orotidylic acid" RELATED [KEGG_COMPOUND] xref: CAS:2149-82-8 {source="KEGG COMPOUND"} xref: KEGG:C01103 xref: KNApSAcK:C00007583 xref: PDBeChem:OMP is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57538 ! orotidine 5'-phosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N2O11P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KYOBSHFOBAOFBF-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "368.19080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.02570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O" xsd:string [Term] id: CHEBI:15858 name: bromide namespace: chebi_ontology alt_id: CHEBI:13918 alt_id: CHEBI:3178 alt_id: CHEBI:49515 subset: 3_STAR synonym: "Br(-)" RELATED [IUPAC] synonym: "Br-" RELATED [KEGG_COMPOUND] synonym: "Bromide" EXACT [KEGG_COMPOUND] synonym: "bromide" EXACT [UniProt] synonym: "bromide" EXACT IUPAC_NAME [IUPAC] synonym: "BROMIDE ION" RELATED [PDBeChem] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "bromine anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3587179 {source="Beilstein"} xref: CAS:24959-67-9 {source="NIST Chemistry WebBook"} xref: CAS:24959-67-9 {source="ChemIDplus"} xref: CAS:24959-67-9 {source="KEGG COMPOUND"} xref: Gmelin:14908 {source="Gmelin"} xref: KEGG:C00720 xref: KEGG:C01324 xref: PDBeChem:BR is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36896 ! monoatomic bromine relationship: is_conjugate_base_of CHEBI:47266 ! hydrogen bromide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CPELXLSAUQHCOX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.90400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91889" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Br-]" xsd:string [Term] id: CHEBI:15866 name: 2-deoxy-D-glucose namespace: chebi_ontology alt_id: CHEBI:1078 alt_id: CHEBI:11565 alt_id: CHEBI:11569 alt_id: CHEBI:19553 alt_id: CHEBI:57546 def: "A deoxyglucose that is D-glucose in which the hydroxy group at position 2 has been replaced by a hydrogen. It is an antimetabolite of glucose with antiviral activity, which acts by inhibiting the glycosylation of glycoproteins and glycolipids. Used as an antiherpes agent." [] subset: 3_STAR synonym: "2-Deoxy-D-arabino-hexose" RELATED [KEGG_COMPOUND] synonym: "2-deoxy-D-arabino-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "2-Deoxy-D-glucose" EXACT [KEGG_COMPOUND] synonym: "2-Deoxy-D-mannose" RELATED [ChemIDplus] synonym: "D-2dGlc" RELATED [JCBN] synonym: "D-arabino-2-Deoxyhexose" RELATED [KEGG_COMPOUND] synonym: "Deoxyglucose" RELATED [ChemIDplus] xref: CAS:154-17-6 {source="KEGG COMPOUND"} xref: KEGG:C00586 xref: MetaCyc:2-DEOXY-D-GLUCOSE xref: PMID:17908557 {source="Europe PMC"} xref: Wikipedia:2-Deoxy-D-glucose is_a: CHEBI:23623 ! deoxyglucose relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose relationship: has_role CHEBI:176497 ! geroprotector property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.15650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.06847" xsd:string [Term] id: CHEBI:15882 name: phenol namespace: chebi_ontology alt_id: CHEBI:14777 alt_id: CHEBI:25966 alt_id: CHEBI:43543 alt_id: CHEBI:8071 def: "An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols." [] subset: 3_STAR synonym: "acide carbolique" RELATED [NIST_Chemistry_WebBook] synonym: "acide phenique" RELATED [ChEBI] synonym: "Benzenol" RELATED [KEGG_COMPOUND] synonym: "carbolic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Carbolsaeure" RELATED [ChEBI] synonym: "Hydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "Karbolsaeure" RELATED [ChEBI] synonym: "Oxybenzene" RELATED [HMDB] synonym: "Phenic acid" RELATED [HMDB] synonym: "Phenic acid" RELATED [KEGG_COMPOUND] synonym: "PHENOL" EXACT [PDBeChem] synonym: "Phenol" EXACT [KEGG_COMPOUND] synonym: "phenol" EXACT [UniProt] synonym: "phenol" EXACT [ChEBI] synonym: "phenol" EXACT IUPAC_NAME [IUPAC] synonym: "Phenylic acid" RELATED [KEGG_COMPOUND] synonym: "Phenylic alcohol" RELATED [HMDB] synonym: "PhOH" RELATED [ChemIDplus] xref: Beilstein:969616 {source="Beilstein"} xref: CAS:108-95-2 {source="NIST Chemistry WebBook"} xref: CAS:108-95-2 {source="ChemIDplus"} xref: CAS:108-95-2 {source="KEGG COMPOUND"} xref: Drug_Central:4266 {source="DrugCentral"} xref: DrugBank:DB03255 xref: Gmelin:2794 {source="Gmelin"} xref: HMDB:HMDB0000228 xref: KEGG:C00146 xref: KEGG:C15584 xref: KEGG:D00033 xref: KEGG:D06536 xref: KNApSAcK:C00002664 xref: PDBeChem:IPH xref: PMID:12058733 {source="Europe PMC"} xref: PMID:16953321 {source="Europe PMC"} xref: PMID:17852157 {source="Europe PMC"} xref: PMID:19029204 {source="Europe PMC"} xref: PMID:20886261 {source="Europe PMC"} xref: PMID:21492257 {source="Europe PMC"} xref: PMID:21689881 {source="Europe PMC"} xref: PMID:21809019 {source="Europe PMC"} xref: PMID:21822930 {source="Europe PMC"} xref: Reaxys:969616 {source="Reaxys"} xref: UM-BBD_compID:c0128 {source="UM-BBD"} xref: Wikipedia:Phenol is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:50526 ! phenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISWSIDIOOBJBQZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.11120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1" xsd:string [Term] id: CHEBI:15889 name: sterol namespace: chebi_ontology alt_id: CHEBI:13688 alt_id: CHEBI:15114 alt_id: CHEBI:26771 alt_id: CHEBI:9266 def: "Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain)." [] subset: 3_STAR synonym: "3-hydroxysteroids" RELATED [ChEBI] synonym: "a sterol" RELATED [UniProt] synonym: "Sterol" EXACT [KEGG_COMPOUND] synonym: "sterols" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00370 xref: LIPID_MAPS_class:LMST01 {source="LIPID MAPS"} xref: MetaCyc:Sterols xref: Wikipedia:Sterol is_a: CHEBI:36834 ! 3-hydroxy steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H31OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "275.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "275.23749" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O)C" xsd:string [Term] id: CHEBI:15903 name: beta-D-glucose namespace: chebi_ontology alt_id: CHEBI:10397 alt_id: CHEBI:12373 alt_id: CHEBI:22795 alt_id: CHEBI:41140 def: "D-Glucopyranose with beta configuration at the anomeric centre." [] subset: 3_STAR synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "BETA-D-GLUCOSE" EXACT [PDBeChem] synonym: "beta-D-Glucose" EXACT [KEGG_COMPOUND] synonym: "beta-D-glucose" EXACT [UniProt] synonym: "WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1281607 {source="Beilstein"} xref: CAS:492-61-5 {source="NIST Chemistry WebBook"} xref: CAS:492-61-5 {source="ChemIDplus"} xref: CAS:492-61-5 {source="KEGG COMPOUND"} xref: Drug_Central:845 {source="DrugCentral"} xref: DrugBank:DB02379 xref: GlyGen:G71142DF xref: GlyTouCan:G71142DF xref: Gmelin:648637 {source="Gmelin"} xref: KEGG:C00221 xref: PDBeChem:BGC xref: PMID:19443021 {source="Europe PMC"} xref: PMID:25568069 {source="Europe PMC"} xref: PMID:31537530 {source="Europe PMC"} xref: Reaxys:1281607 {source="Reaxys"} is_a: CHEBI:4167 ! D-glucopyranose relationship: has_role CHEBI:53000 ! epitope relationship: is_enantiomer_of CHEBI:37631 ! beta-L-glucose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQZGKKKJIJFFOK-VFUOTHLCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:15904 name: long-chain fatty acid namespace: chebi_ontology alt_id: CHEBI:13655 alt_id: CHEBI:14529 alt_id: CHEBI:25075 alt_id: CHEBI:6528 def: "A fatty acid with a chain length ranging from C13 to C22." [] subset: 3_STAR synonym: "Higher fatty acid" RELATED [KEGG_COMPOUND] synonym: "LCFA" RELATED [ChEBI] synonym: "LCFAs" RELATED [ChEBI] synonym: "Long-chain fatty acid" EXACT [KEGG_COMPOUND] synonym: "long-chain fatty acids" RELATED [ChEBI] xref: KEGG:C00638 is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:57560 ! long-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI:15905 name: (R)-4'-phosphopantothenic acid namespace: chebi_ontology alt_id: CHEBI:18702 alt_id: CHEBI:4082 def: "An amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid." [] subset: 3_STAR synonym: "(R)-4'-Phosphopantothenate" RELATED [KEGG_COMPOUND] synonym: "(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine" RELATED [ChemIDplus] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D-4'-Phosphopantothenate" RELATED [KEGG_COMPOUND] synonym: "N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine" RELATED [IUPAC] synonym: "phosphopantothenic acid" RELATED [ChemIDplus] xref: Beilstein:4754999 {source="Beilstein"} xref: CAS:5875-50-3 {source="ChemIDplus"} xref: KEGG:C03492 xref: KNApSAcK:C00019685 xref: PDBeChem:PAZ xref: PMID:19666462 {source="Europe PMC"} is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:12886 ! (R)-4'-phosphopantothenate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H18NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHFVGHPGDLDEQO-ZETCQYMHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.21492" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.07700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O" xsd:string [Term] id: CHEBI:15926 name: dolichyl diphosphooligosaccharide namespace: chebi_ontology alt_id: CHEBI:14198 alt_id: CHEBI:14694 alt_id: CHEBI:23882 alt_id: CHEBI:25678 alt_id: CHEBI:4692 subset: 3_STAR synonym: "Dolichyl diphosphooligosaccharide" EXACT [KEGG_COMPOUND] synonym: "dolichyl diphosphooligosaccharides" RELATED [ChEBI] synonym: "Oligosaccharide-diphosphodolichol" RELATED [KEGG_COMPOUND] synonym: "Oligosaccharide-PP-Dol" RELATED [KEGG_COMPOUND] xref: KEGG:C04213 is_a: CHEBI:26186 ! polyprenyl phospho oligosaccharide relationship: is_conjugate_acid_of CHEBI:57570 ! dolichyl diphosphooligosaccharide(2-) property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H63N2O17P2R(C5H8)n" xsd:string [Term] id: CHEBI:15940 name: nicotinic acid namespace: chebi_ontology alt_id: CHEBI:25538 alt_id: CHEBI:44319 alt_id: CHEBI:7559 def: "A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group." [] subset: 3_STAR synonym: "3-carboxylpyridine" RELATED [ChemIDplus] synonym: "3-carboxypyridine" RELATED [NIST_Chemistry_WebBook] synonym: "3-pyridinecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "3-Pyridylcarboxylic acid" RELATED [HMDB] synonym: "acide nicotinique" RELATED INN [WHO_MedNet] synonym: "acido nicotinico" RELATED INN [WHO_MedNet] synonym: "acidum nicotinicum" RELATED INN [WHO_MedNet] synonym: "anti-pellagra vitamin" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI] synonym: "m-pyridinecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Niacin" RELATED [KEGG_COMPOUND] synonym: "Niacor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Niaspan" RELATED BRAND_NAME [KEGG_DRUG] synonym: "NICOTINIC ACID" EXACT [PDBeChem] synonym: "Nicotinic acid" EXACT [KEGG_COMPOUND] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nicotinic acid" RELATED INN [WHO_MedNet] synonym: "Nicotinsaure" RELATED [ChemIDplus] synonym: "Nikotinsaeure" RELATED [ChEBI] synonym: "P.P. factor" RELATED [NIST_Chemistry_WebBook] synonym: "pellagra preventive factor" RELATED [NIST_Chemistry_WebBook] synonym: "PP factor" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-carboxylique-3" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChEBI] xref: AGR:IND607088605 {source="Europe PMC"} xref: Beilstein:109591 {source="Beilstein"} xref: CAS:59-67-6 {source="KEGG COMPOUND"} xref: CAS:59-67-6 {source="ChemIDplus"} xref: CAS:59-67-6 {source="NIST Chemistry WebBook"} xref: Chemspider:913 xref: Drug_Central:2835 {source="DrugCentral"} xref: DrugBank:DB00627 xref: FooDB:FDB001014 xref: Gmelin:3340 {source="Gmelin"} xref: HMDB:HMDB0001488 xref: KEGG:C00253 xref: KEGG:D00049 xref: KNApSAcK:C00000208 xref: LINCS:LSM-4676 xref: MetaCyc:NIACINE xref: PDBeChem:NIO xref: PMID:10540864 {source="Europe PMC"} xref: PMID:113218 {source="Europe PMC"} xref: PMID:12563315 {source="Europe PMC"} xref: PMID:12789870 {source="Europe PMC"} xref: PMID:135660 {source="Europe PMC"} xref: PMID:14550884 {source="Europe PMC"} xref: PMID:15037193 {source="Europe PMC"} xref: PMID:15183629 {source="Europe PMC"} xref: PMID:15205990 {source="Europe PMC"} xref: PMID:15311728 {source="Europe PMC"} xref: PMID:15627518 {source="Europe PMC"} xref: PMID:15651982 {source="Europe PMC"} xref: PMID:16018787 {source="Europe PMC"} xref: PMID:16172771 {source="Europe PMC"} xref: PMID:16322787 {source="Europe PMC"} xref: PMID:16400392 {source="Europe PMC"} xref: PMID:16449845 {source="Europe PMC"} xref: PMID:16767301 {source="Europe PMC"} xref: PMID:16877271 {source="Europe PMC"} xref: PMID:16945375 {source="Europe PMC"} xref: PMID:18037924 {source="Europe PMC"} xref: PMID:182198 {source="Europe PMC"} xref: PMID:186078 {source="Europe PMC"} xref: PMID:18993152 {source="Europe PMC"} xref: PMID:18996527 {source="Europe PMC"} xref: PMID:19369827 {source="Europe PMC"} xref: PMID:19592242 {source="Europe PMC"} xref: PMID:19678716 {source="Europe PMC"} xref: PMID:19779335 {source="Europe PMC"} xref: PMID:20979384 {source="Europe PMC"} xref: PMID:21632263 {source="Europe PMC"} xref: PMID:22116693 {source="Europe PMC"} xref: PMID:22155410 {source="Europe PMC"} xref: PMID:22229411 {source="Europe PMC"} xref: PMID:22366213 {source="Europe PMC"} xref: PMID:22458880 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24029555 {source="Europe PMC"} xref: PMID:24568240 {source="Europe PMC"} xref: PMID:24675661 {source="Europe PMC"} xref: PMID:24848081 {source="Europe PMC"} xref: PMID:24975217 {source="Europe PMC"} xref: PMID:25040591 {source="Europe PMC"} xref: PMID:25241762 {source="Europe PMC"} xref: PMID:25429652 {source="Europe PMC"} xref: PMID:32954525 {source="Europe PMC"} xref: PMID:33273654 {source="Europe PMC"} xref: PMID:33932650 {source="Europe PMC"} xref: PMID:34066686 {source="Europe PMC"} xref: PMID:34085526 {source="Europe PMC"} xref: PMID:34117670 {source="Europe PMC"} xref: PMID:4033386 {source="Europe PMC"} xref: PMID:4259917 {source="Europe PMC"} xref: PMID:582105 {source="Europe PMC"} xref: PMID:699281 {source="Europe PMC"} xref: PMID:7217784 {source="Europe PMC"} xref: PMID:7581845 {source="Europe PMC"} xref: PMID:8306147 {source="Europe PMC"} xref: PMID:8423912 {source="Europe PMC"} xref: PMID:8679452 {source="Europe PMC"} xref: PMID:9107536 {source="Europe PMC"} xref: Reaxys:109591 {source="Reaxys"} xref: Wikipedia:Niacin is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite relationship: has_role CHEBI:84264 ! EC 3.5.1.19 (nicotinamidase) inhibitor relationship: is_conjugate_acid_of CHEBI:32544 ! nicotinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVNIIMVLHYAWGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.10944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccnc1" xsd:string [Term] id: CHEBI:15956 name: biotin namespace: chebi_ontology alt_id: CHEBI:13905 alt_id: CHEBI:22882 alt_id: CHEBI:22884 alt_id: CHEBI:3108 alt_id: CHEBI:41236 def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." [] subset: 3_STAR synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [HMDB] synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [HMDB] synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [HMDB] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "BIOTIN" EXACT [PDBeChem] synonym: "biotin" RELATED INN [WHO_MedNet] synonym: "biotina" RELATED INN [WHO_MedNet] synonym: "biotine" RELATED INN [WHO_MedNet] synonym: "biotinum" RELATED INN [WHO_MedNet] synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [HMDB] synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [HMDB] synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [HMDB] synonym: "Coenzyme R" RELATED [KEGG_COMPOUND] synonym: "D-(+)-biotin" RELATED [NIST_Chemistry_WebBook] synonym: "D-Biotin" RELATED [KEGG_COMPOUND] synonym: "vitamin B7" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin H" RELATED [KEGG_COMPOUND] xref: Beilstein:86838 {source="Beilstein"} xref: CAS:58-85-5 {source="NIST Chemistry WebBook"} xref: CAS:58-85-5 {source="KEGG COMPOUND"} xref: CAS:58-85-5 {source="ChemIDplus"} xref: Chemspider:149962 xref: COMe:MOL000144 xref: Drug_Central:373 {source="DrugCentral"} xref: DrugBank:DB00121 xref: FooDB:FDB014510 xref: Gmelin:1918703 {source="Gmelin"} xref: HMDB:HMDB0000030 xref: KEGG:C00120 xref: KEGG:D00029 xref: KNApSAcK:C00000756 xref: LINCS:LSM-3994 xref: MetaCyc:BIOTIN xref: PDBeChem:BTN xref: PMCID:PMC8089577 {source="Europe PMC"} xref: PMID:10064317 {source="Europe PMC"} xref: PMID:10215065 {source="Europe PMC"} xref: PMID:10577274 {source="Europe PMC"} xref: PMID:11435506 {source="Europe PMC"} xref: PMID:11481419 {source="Europe PMC"} xref: PMID:11800048 {source="Europe PMC"} xref: PMID:12055344 {source="Europe PMC"} xref: PMID:12070309 {source="Europe PMC"} xref: PMID:12603856 {source="Europe PMC"} xref: PMID:12803839 {source="Europe PMC"} xref: PMID:15012185 {source="Europe PMC"} xref: PMID:15202718 {source="Europe PMC"} xref: PMID:15272000 {source="Europe PMC"} xref: PMID:15690449 {source="Europe PMC"} xref: PMID:15863846 {source="Europe PMC"} xref: PMID:15899401 {source="Europe PMC"} xref: PMID:15992684 {source="Europe PMC"} xref: PMID:16011464 {source="Europe PMC"} xref: PMID:16195795 {source="Europe PMC"} xref: PMID:16419467 {source="Europe PMC"} xref: PMID:16676358 {source="Europe PMC"} xref: PMID:16677798 {source="Europe PMC"} xref: PMID:16704206 {source="Europe PMC"} xref: PMID:16769720 {source="Europe PMC"} xref: PMID:17297119 {source="Europe PMC"} xref: PMID:1814646 {source="Europe PMC"} xref: PMID:18202531 {source="Europe PMC"} xref: PMID:18452485 {source="Europe PMC"} xref: PMID:18509457 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19319844 {source="Europe PMC"} xref: PMID:19727438 {source="Europe PMC"} xref: PMID:19928962 {source="Europe PMC"} xref: PMID:20967359 {source="Europe PMC"} xref: PMID:20974274 {source="Europe PMC"} xref: PMID:2100006 {source="Europe PMC"} xref: PMID:21248194 {source="Europe PMC"} xref: PMID:21356565 {source="Europe PMC"} xref: PMID:21373679 {source="Europe PMC"} xref: PMID:21596550 {source="Europe PMC"} xref: PMID:21871906 {source="Europe PMC"} xref: PMID:25515858 {source="Europe PMC"} xref: PMID:33346513 {source="Europe PMC"} xref: PMID:33461365 {source="Europe PMC"} xref: PMID:34077272 {source="Europe PMC"} xref: PMID:8333586 {source="Europe PMC"} xref: PMID:8750932 {source="Europe PMC"} xref: PMID:9022537 {source="Europe PMC"} xref: PMID:9038855 {source="Europe PMC"} xref: PMID:9094878 {source="Europe PMC"} xref: PMID:9164991 {source="Europe PMC"} xref: PMID:9176832 {source="Europe PMC"} xref: PMID:9371938 {source="Europe PMC"} xref: PMID:9416479 {source="Europe PMC"} xref: Reaxys:86838 {source="Reaxys"} xref: Wikipedia:Biotin is_a: CHEBI:176841 ! vitamin B7 is_a: CHEBI:51570 ! biotins relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:26348 ! prosthetic group relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:57586 ! biotinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YBJHBAHKTGYVGT-ZKWXMUAHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.31172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.08816" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" xsd:string [Term] id: CHEBI:15966 name: D-glutamic acid namespace: chebi_ontology alt_id: CHEBI:21023 alt_id: CHEBI:4183 def: "An optically active form of glutamic acid having D-configuration." [] subset: 3_STAR synonym: "(2R)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-2-aminopentanedioic acid" RELATED [ChEBI] synonym: "D-2-Aminoglutaric acid" RELATED [KEGG_COMPOUND] synonym: "D-Glutamic acid" EXACT [KEGG_COMPOUND] synonym: "D-glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D-Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "D-Glutaminsaeure" RELATED [ChEBI] synonym: "DGL" RELATED [PDBeChem] synonym: "glutamic acid D-form" RELATED [ChemIDplus] xref: Beilstein:1723800 {source="Beilstein"} xref: CAS:6893-26-1 {source="NIST Chemistry WebBook"} xref: CAS:6893-26-1 {source="ChemIDplus"} xref: CAS:6893-26-1 {source="KEGG COMPOUND"} xref: DrugBank:DB02517 xref: Gmelin:201189 {source="Gmelin"} xref: HMDB:HMDB0003339 xref: KEGG:C00217 xref: KNApSAcK:C00019577 xref: MetaCyc:D-GLT xref: PDBeChem:DGL xref: Reaxys:1723800 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18237 ! glutamic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:16015 ! L-glutamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:15971 name: L-histidine namespace: chebi_ontology alt_id: CHEBI:13117 alt_id: CHEBI:21324 alt_id: CHEBI:43048 alt_id: CHEBI:43114 alt_id: CHEBI:43190 alt_id: CHEBI:43239 alt_id: CHEBI:6240 def: "The L-enantiomer of the amino acid histidine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-4-(2-Amino-2-carboxyethyl)imidazole" RELATED [DrugBank] synonym: "(S)-alpha-amino-1H-Imidazole-4-propanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG_COMPOUND] synonym: "H" RELATED [ChEBI] synonym: "His" RELATED [ChEBI] synonym: "HISTIDINE" RELATED [PDBeChem] synonym: "L-(-)-histidine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Histidin" RELATED [ChEBI] synonym: "L-Histidine" EXACT [KEGG_COMPOUND] synonym: "L-histidine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:84088 {source="Beilstein"} xref: CAS:71-00-1 {source="NIST Chemistry WebBook"} xref: CAS:71-00-1 {source="ChemIDplus"} xref: CAS:71-00-1 {source="KEGG COMPOUND"} xref: DrugBank:DB00117 xref: ECMDB:ECMDB00177 xref: Gmelin:83042 {source="Gmelin"} xref: HMDB:HMDB0000177 xref: KEGG:C00135 xref: KEGG:D00032 xref: KNApSAcK:C00001363 xref: MetaCyc:HIS xref: PDBeChem:HIS xref: PMID:15206581 {source="Europe PMC"} xref: PMID:21608102 {source="Europe PMC"} xref: PMID:21719207 {source="Europe PMC"} xref: PMID:22324399 {source="Europe PMC"} xref: PMID:22415677 {source="Europe PMC"} xref: PMID:22517640 {source="Europe PMC"} xref: Reaxys:84088 {source="Reaxys"} xref: Wikipedia:L-histidine xref: YMDB:YMDB00369 is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:27570 ! histidine is_a: CHEBI:83813 ! proteinogenic amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32510 ! L-histidinate(1-) relationship: is_conjugate_base_of CHEBI:32513 ! L-histidinium(1+) relationship: is_enantiomer_of CHEBI:27947 ! D-histidine relationship: is_tautomer_of CHEBI:57595 ! L-histidine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "155.15468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "155.06948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1c[nH]cn1)C(O)=O" xsd:string [Term] id: CHEBI:15986 name: polynucleotide namespace: chebi_ontology alt_id: CHEBI:13672 alt_id: CHEBI:14859 alt_id: CHEBI:8312 def: "A nucleobase-containing molecular entity with a polymeric structure comprised of a linear sequence of 13 or more nucleotide residues." [] subset: 3_STAR synonym: "Polynucleotide" EXACT [KEGG_COMPOUND] synonym: "polynucleotides" RELATED [ChEBI] xref: KEGG:C00419 is_a: CHEBI:33695 ! information biomacromolecule is_a: CHEBI:61120 ! nucleobase-containing molecular entity relationship: has_part CHEBI:50319 ! nucleotide residue property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8O6PR)n.C10H17O10PR2" xsd:string [Term] id: CHEBI:16000 name: ethanolamine namespace: chebi_ontology alt_id: CHEBI:14223 alt_id: CHEBI:23979 alt_id: CHEBI:272066 alt_id: CHEBI:42323 alt_id: CHEBI:4880 def: "A member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol." [] subset: 3_STAR synonym: "1-amino-2-hydroxyethane" RELATED [ChemIDplus] synonym: "2-amino-1-ethanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Amino-ethanol" RELATED [ChEMBL] synonym: "2-aminoethan-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-aminoethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Hydroxyethylamine" RELATED [KEGG_COMPOUND] synonym: "Aethanolamin" RELATED [ChemIDplus] synonym: "Aminoethanol" RELATED [KEGG_COMPOUND] synonym: "beta-aminoethanol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-aminoethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-ethanolamine" RELATED [NIST_Chemistry_WebBook] synonym: "beta-hydroxyethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "colamine" RELATED [ChemIDplus] synonym: "ETA" RELATED [ChEBI] synonym: "Ethanolamine" EXACT [KEGG_COMPOUND] synonym: "glycinol" RELATED [ChemIDplus] synonym: "Hea" RELATED [IUPAC] synonym: "MEA" RELATED [ChemIDplus] synonym: "MONOETHANOLAMINE" RELATED [ChEMBL] synonym: "monoethanolamine" RELATED [ChemIDplus] xref: Beilstein:505944 {source="Beilstein"} xref: CAS:141-43-5 {source="ChemIDplus"} xref: CAS:141-43-5 {source="NIST Chemistry WebBook"} xref: CAS:141-43-5 {source="KEGG COMPOUND"} xref: DrugBank:DB03994 xref: Gmelin:1650 {source="Gmelin"} xref: HMDB:HMDB0000149 xref: KEGG:C00189 xref: KEGG:D05074 xref: KNApSAcK:C00007279 xref: PDBeChem:ETA xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12834252 {source="Europe PMC"} xref: PMID:15149650 {source="ChEMBL"} xref: PMID:24023812 {source="Europe PMC"} xref: PMID:3654008 {source="Europe PMC"} xref: PMID:6196640 {source="Europe PMC"} xref: PMID:6708049 {source="ChEMBL"} xref: Reaxys:505944 {source="Reaxys"} xref: UM-BBD_compID:c0594 {source="UM-BBD"} xref: Wikipedia:Ethanolamine is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:32877 ! primary amine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:57603 ! ethanolaminium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HZAXFHJVJLSVMW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.08312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCO" xsd:string [Term] id: CHEBI:16015 name: L-glutamic acid namespace: chebi_ontology alt_id: CHEBI:21304 alt_id: CHEBI:42825 alt_id: CHEBI:6224 def: "An optically active form of glutamic acid having L-configuration." [] subset: 3_STAR synonym: "(2S)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-aminopentanedioic acid" RELATED [ChEBI] synonym: "(S)-glutamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "acide glutamique" RELATED INN [ChEBI] synonym: "acido glutamico" RELATED INN [ChEBI] synonym: "acidum glutamicum" RELATED INN [ChEBI] synonym: "E" RELATED [ChEBI] synonym: "Glu" RELATED [ChEBI] synonym: "Glutamate" RELATED [KEGG_COMPOUND] synonym: "GLUTAMIC ACID" RELATED [PDBeChem] synonym: "glutamic acid" RELATED INN [ChEBI] synonym: "L-Glu" RELATED [ChEBI] synonym: "L-Glutamic acid" EXACT [KEGG_COMPOUND] synonym: "L-glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "L-Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "L-Glutaminsaeure" RELATED [ChEBI] xref: Beilstein:1723801 {source="Beilstein"} xref: BPDB:2297 xref: CAS:56-86-0 {source="NIST Chemistry WebBook"} xref: CAS:56-86-0 {source="ChemIDplus"} xref: CAS:56-86-0 {source="KEGG COMPOUND"} xref: Drug_Central:1310 {source="DrugCentral"} xref: DrugBank:DB00142 xref: Gmelin:3502 {source="Gmelin"} xref: HMDB:HMDB0000148 xref: KEGG:C00025 xref: KEGG:D00007 xref: KNApSAcK:C00001358 xref: LINCS:LSM-36375 xref: MetaCyc:GLT xref: PDBeChem:GLU_LFOH xref: PMID:15739367 {source="Europe PMC"} xref: PMID:15930465 {source="Europe PMC"} xref: PMID:16719819 {source="Europe PMC"} xref: PMID:16892196 {source="Europe PMC"} xref: PMID:19581495 {source="Europe PMC"} xref: PMID:22219301 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:1723801 {source="Reaxys"} xref: Wikipedia:L-Glutamic_Acid is_a: CHEBI:18237 ! glutamic acid is_a: CHEBI:24318 ! glutamine family amino acid relationship: has_role CHEBI:173085 ! ferroptosis inducer relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29985 ! L-glutamate(1-) relationship: is_enantiomer_of CHEBI:15966 ! D-glutamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:16016 name: dihydroxyacetone namespace: chebi_ontology alt_id: CHEBI:14340 alt_id: CHEBI:24354 alt_id: CHEBI:39809 alt_id: CHEBI:5453 def: "A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones." [] subset: 3_STAR synonym: "1,3-Dihydroxy-2-propanone" RELATED [KEGG_COMPOUND] synonym: "1,3-Dihydroxyacetone" RELATED [KEGG_COMPOUND] synonym: "1,3-Dihydroxydimethyl ketone" RELATED [ChemIDplus] synonym: "1,3-Dihydroxypropan-2-one" RELATED [KEGG_COMPOUND] synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-Dihydroxypropanone" RELATED [ChemIDplus] synonym: "1,3-propanediol-2-one" RELATED [ChEBI] synonym: "alpha,alpha'-dihydroxyacetone" RELATED [HMDB] synonym: "Bis(hydroxymethyl) ketone" RELATED [HMDB] synonym: "DHA" RELATED [ChEBI] synonym: "DIHYDROXYACETONE" EXACT [PDBeChem] synonym: "Dihydroxyacetone" EXACT [KEGG_COMPOUND] synonym: "dihydroxyacetone" EXACT [UniProt] synonym: "Glycerone" RELATED [KEGG_COMPOUND] xref: Beilstein:1740268 {source="Beilstein"} xref: CAS:96-26-4 {source="ChemIDplus"} xref: CAS:96-26-4 {source="NIST Chemistry WebBook"} xref: CAS:96-26-4 {source="KEGG COMPOUND"} xref: DrugBank:DB01775 xref: HMDB:HMDB0001882 xref: KEGG:C00184 xref: KEGG:D07841 xref: MetaCyc:DIHYDROXYACETONE xref: PDBeChem:2HA xref: PMID:20936361 {source="Europe PMC"} xref: PMID:21549029 {source="Europe PMC"} xref: PMID:21598406 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:23554234 {source="Europe PMC"} xref: PMID:23748086 {source="Europe PMC"} xref: PMID:24209782 {source="Europe PMC"} xref: Reaxys:1740268 {source="Reaxys"} xref: Wikipedia:Dihydroxyacetone is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:24982 ! ketotriose relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RXKJFZQQPQGTFL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CO)(CO)=O" xsd:string [Term] id: CHEBI:16020 name: 1-methyladenosine namespace: chebi_ontology alt_id: CHEBI:11266 alt_id: CHEBI:19061 alt_id: CHEBI:643 def: "A methyladenosine carrying a methyl substituent at position 1." [] subset: 3_STAR synonym: "1-Methyladenosine" EXACT [KEGG_COMPOUND] synonym: "1-methyladenosine" EXACT [UniProt] synonym: "1-methyladenosine" EXACT IUPAC_NAME [IUPAC] synonym: "m1a" RELATED [ChEBI] xref: CAS:15763-06-1 {source="KEGG COMPOUND"} xref: CAS:15763-06-1 {source="ChemIDplus"} xref: HMDB:HMDB0003331 xref: KEGG:C02494 xref: MetaCyc:1-METHYLADENOSINE xref: PMID:24177150 {source="Europe PMC"} xref: PMID:24367489 {source="Europe PMC"} xref: PMID:8434538 {source="Europe PMC"} xref: Reaxys:42832 {source="Reaxys"} is_a: CHEBI:25273 ! methyladenosine relationship: has_functional_parent CHEBI:16335 ! adenosine relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H15N5O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GFYLSDSUCHVORB-IOSLPCCCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "281.26790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.11240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:16029 name: N(alpha),N(alpha)-dimethyl-L-histidine namespace: chebi_ontology alt_id: CHEBI:12674 alt_id: CHEBI:21910 alt_id: CHEBI:7461 def: "The N(alpha),N(alpha)-dimethyl derivative of L-histidine." [] subset: 3_STAR synonym: "(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N,N-dimethyl-L-histidine" EXACT IUPAC_NAME [IUPAC] synonym: "Nalpha,Nalpha-Dimethyl-L-histidine" RELATED [KEGG_COMPOUND] xref: CAS:24940-57-6 {source="KEGG COMPOUND"} xref: KEGG:C04259 xref: MetaCyc:NALPHANALPHA-DIMETHYL-L-HISTIDINE xref: PMID:5438052 {source="Europe PMC"} xref: Reaxys:3607906 {source="Reaxys"} is_a: CHEBI:21911 ! N(alpha)-methyl-L-histidines relationship: has_role CHEBI:76946 ! fungal metabolite relationship: is_tautomer_of CHEBI:57610 ! N(alpha),N(alpha)-dimethyl-L-histidine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H13N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IMOBSLOLPCWZKQ-ZETCQYMHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.20784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.10078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O" xsd:string [Term] id: CHEBI:16038 name: phosphatidylethanolamine namespace: chebi_ontology alt_id: CHEBI:12701 alt_id: CHEBI:14803 alt_id: CHEBI:26030 alt_id: CHEBI:26031 alt_id: CHEBI:7661 alt_id: CHEBI:8129 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxy group of ethanolamine." [] subset: 3_STAR synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [KEGG_COMPOUND] synonym: "(3-Phosphatidyl)ethanolamine" RELATED [KEGG_COMPOUND] synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID_MAPS] synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG_COMPOUND] synonym: "Cephalin" RELATED [KEGG_COMPOUND] synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [KEGG_COMPOUND] synonym: "PE" RELATED [ChEBI] synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphatidylethanolamine" EXACT [KEGG_COMPOUND] synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC] synonym: "phosphatidylethanolamines" RELATED [ChEBI] synonym: "PtdEtn" RELATED [ChEBI] xref: DrugBank:DB04327 xref: HMDB:HMDB0060501 xref: KEGG:C00350 xref: LIPID_MAPS_instance:LMGP02010000 {source="LIPID MAPS"} xref: PMID:10540156 {source="Europe PMC"} xref: PMID:11042504 {source="Europe PMC"} xref: PMID:11159918 {source="Europe PMC"} xref: PMID:11829744 {source="Europe PMC"} xref: PMID:12139474 {source="Europe PMC"} xref: PMID:15653902 {source="Europe PMC"} xref: PMID:16037249 {source="Europe PMC"} xref: PMID:16303767 {source="Europe PMC"} xref: PMID:16620109 {source="Europe PMC"} xref: PMID:18034796 {source="Europe PMC"} xref: PMID:18259190 {source="Europe PMC"} xref: PMID:18398168 {source="Europe PMC"} xref: PMID:18462396 {source="Europe PMC"} xref: PMID:18570887 {source="Europe PMC"} xref: PMID:18957134 {source="Europe PMC"} xref: PMID:19393163 {source="Europe PMC"} xref: PMID:23354482 {source="Europe PMC"} xref: PMID:23369752 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:3196084 {source="Europe PMC"} xref: PMID:7980848 {source="Europe PMC"} xref: Wikipedia:Phosphatidylethanolamine is_a: CHEBI:36314 ! glycerophosphoethanolamine relationship: is_tautomer_of CHEBI:57613 ! phosphatidylethanolamine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12NO8PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.03005" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O" xsd:string [Term] id: CHEBI:16040 name: cytosine namespace: chebi_ontology alt_id: CHEBI:14066 alt_id: CHEBI:23531 alt_id: CHEBI:4072 alt_id: CHEBI:41732 def: "An aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4." [] subset: 3_STAR synonym: "4-amino-2(1H)-pyrimidinone" RELATED [NIST_Chemistry_WebBook] synonym: "4-amino-2-hydroxypyrimidine" RELATED [NIST_Chemistry_WebBook] synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "C" RELATED [ChEBI] synonym: "Cyt" RELATED [CBN] synonym: "Cytosin" RELATED [ChEBI] synonym: "Cytosine" EXACT [KEGG_COMPOUND] synonym: "cytosine" EXACT [UniProt] synonym: "Zytosin" RELATED [ChEBI] xref: Beilstein:2637 {source="Beilstein"} xref: CAS:71-30-7 {source="KEGG COMPOUND"} xref: CAS:71-30-7 {source="NIST Chemistry WebBook"} xref: CAS:71-30-7 {source="ChemIDplus"} xref: Gmelin:82472 {source="Gmelin"} xref: HMDB:HMDB0000630 xref: KEGG:C00380 xref: KNApSAcK:C00001498 xref: MetaCyc:CYTOSINE xref: PDBeChem:CYT xref: PMID:14253484 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:7877593 {source="Europe PMC"} xref: Reaxys:2637 {source="Reaxys"} xref: Wikipedia:Cytosine is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OPTASPLRGRRNAP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "111.10212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.04326" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1cc[nH]c(=O)n1" xsd:string [Term] id: CHEBI:16042 name: halide anion namespace: chebi_ontology alt_id: CHEBI:14384 alt_id: CHEBI:5605 def: "A monoatomic monoanion resulting from the addition of an electron to any halogen atom." [] subset: 3_STAR synonym: "a halide anion" RELATED [UniProt] synonym: "Halide" RELATED [KEGG_COMPOUND] synonym: "halide anions" RELATED [ChEBI] synonym: "halide ions" EXACT IUPAC_NAME [IUPAC] synonym: "halide(1-)" RELATED [ChEBI] synonym: "halides" RELATED [ChEBI] synonym: "halogen anion" RELATED [ChEBI] synonym: "HX" RELATED [KEGG_COMPOUND] xref: KEGG:C00462 is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:79389 ! monovalent inorganic anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "X" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*-]" xsd:string [Term] id: CHEBI:16072 name: maleimide namespace: chebi_ontology alt_id: CHEBI:14560 alt_id: CHEBI:6654 def: "A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." [] subset: 3_STAR synonym: "1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-Pyrroledione" RELATED [KEGG_COMPOUND] synonym: "Maleic imide" RELATED [ChemIDplus] synonym: "Maleimide" EXACT [KEGG_COMPOUND] synonym: "maleimide" EXACT [UniProt] xref: CAS:541-59-3 {source="KEGG COMPOUND"} xref: CAS:541-59-3 {source="NIST Chemistry WebBook"} xref: CAS:541-59-3 {source="ChemIDplus"} xref: KEGG:C07272 xref: MetaCyc:MALEIMIDE xref: PMID:11961142 {source="Europe PMC"} xref: Reaxys:106910 {source="Reaxys"} xref: Wikipedia:Maleimide is_a: CHEBI:55417 ! maleimides relationship: has_parent_hydride CHEBI:19203 ! 1H-pyrrole relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H3NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEEHTFAAVSWFBL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "97.07210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.01638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1NC(=O)C=C1" xsd:string [Term] id: CHEBI:16134 name: ammonia namespace: chebi_ontology alt_id: CHEBI:13405 alt_id: CHEBI:13406 alt_id: CHEBI:13407 alt_id: CHEBI:13771 alt_id: CHEBI:22533 alt_id: CHEBI:44269 alt_id: CHEBI:44284 alt_id: CHEBI:44404 alt_id: CHEBI:7434 def: "An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms." [] subset: 3_STAR synonym: "[NH3]" RELATED [MolBase] synonym: "AMMONIA" EXACT [PDBeChem] synonym: "Ammonia" EXACT [KEGG_COMPOUND] synonym: "ammonia" EXACT IUPAC_NAME [IUPAC] synonym: "ammoniac" RELATED [ChEBI] synonym: "Ammoniak" RELATED [ChemIDplus] synonym: "amoniaco" RELATED [ChEBI] synonym: "azane" EXACT IUPAC_NAME [IUPAC] synonym: "NH3" RELATED [KEGG_COMPOUND] synonym: "NH3" RELATED [UniProt] synonym: "NH3" RELATED [IUPAC] synonym: "R-717" RELATED [ChEBI] synonym: "spirit of hartshorn" RELATED [ChemIDplus] xref: Beilstein:3587154 {source="Beilstein"} xref: CAS:7664-41-7 {source="ChemIDplus"} xref: CAS:7664-41-7 {source="NIST Chemistry WebBook"} xref: CAS:7664-41-7 {source="KEGG COMPOUND"} xref: Drug_Central:4625 {source="DrugCentral"} xref: Gmelin:79 {source="Gmelin"} xref: HMDB:HMDB0000051 xref: KEGG:C00014 xref: KEGG:D02916 xref: KNApSAcK:C00007267 xref: MetaCyc:AMMONIA xref: MolBase:930 xref: PDBeChem:NH3 xref: PMID:110589 {source="Europe PMC"} xref: PMID:11139349 {source="Europe PMC"} xref: PMID:11540049 {source="Europe PMC"} xref: PMID:11746427 {source="Europe PMC"} xref: PMID:11783653 {source="Europe PMC"} xref: PMID:13753780 {source="Europe PMC"} xref: PMID:14663195 {source="Europe PMC"} xref: PMID:15092448 {source="Europe PMC"} xref: PMID:15094021 {source="Europe PMC"} xref: PMID:15554424 {source="Europe PMC"} xref: PMID:15969015 {source="Europe PMC"} xref: PMID:16008360 {source="Europe PMC"} xref: PMID:16050680 {source="Europe PMC"} xref: PMID:16348008 {source="Europe PMC"} xref: PMID:16349403 {source="Europe PMC"} xref: PMID:16614889 {source="Europe PMC"} xref: PMID:16664306 {source="Europe PMC"} xref: PMID:16842901 {source="Europe PMC"} xref: PMID:17025297 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17569513 {source="Europe PMC"} xref: PMID:17737668 {source="Europe PMC"} xref: PMID:18670398 {source="Europe PMC"} xref: PMID:22002069 {source="Europe PMC"} xref: PMID:22081570 {source="Europe PMC"} xref: PMID:22088435 {source="Europe PMC"} xref: PMID:22100291 {source="Europe PMC"} xref: PMID:22130175 {source="Europe PMC"} xref: PMID:22150211 {source="Europe PMC"} xref: PMID:22240068 {source="Europe PMC"} xref: PMID:22290316 {source="Europe PMC"} xref: PMID:22342082 {source="Europe PMC"} xref: PMID:22385337 {source="Europe PMC"} xref: PMID:22443779 {source="Europe PMC"} xref: PMID:22560242 {source="Europe PMC"} xref: Reaxys:3587154 {source="Reaxys"} xref: Wikipedia:Ammonia is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:35107 ! azane is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59740 ! nucleophilic reagent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor relationship: has_role CHEBI:78433 ! refrigerant relationship: is_conjugate_acid_of CHEBI:29337 ! azanide relationship: is_conjugate_base_of CHEBI:28938 ! ammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3N/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGZKDVFQNNGYKY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.03056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.02655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]N([H])[H]" xsd:string [Term] id: CHEBI:16136 name: hydrogen sulfide namespace: chebi_ontology alt_id: CHEBI:13356 alt_id: CHEBI:14414 alt_id: CHEBI:24639 alt_id: CHEBI:43058 alt_id: CHEBI:45489 alt_id: CHEBI:5787 def: "A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen." [] subset: 3_STAR synonym: "[SH2]" RELATED [MolBase] synonym: "acide sulfhydrique" RELATED [ChemIDplus] synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen monosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrogen sulfide" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC] synonym: "H2S" RELATED [IUPAC] synonym: "H2S" RELATED [KEGG_COMPOUND] synonym: "hydrogen monosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "Hydrogen sulfide" EXACT [KEGG_COMPOUND] synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen sulphide" RELATED [ChemIDplus] synonym: "Hydrogen-sulfide" RELATED [KEGG_COMPOUND] synonym: "hydrogene sulfure" RELATED [ChemIDplus] synonym: "HYDROSULFURIC ACID" RELATED [PDBeChem] synonym: "Schwefelwasserstoff" RELATED [ChemIDplus] synonym: "sulfane" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [KEGG_COMPOUND] synonym: "sulfure d'hydrogene" RELATED [ChEBI] xref: Beilstein:3535004 {source="Beilstein"} xref: CAS:7783-06-4 {source="NIST Chemistry WebBook"} xref: CAS:7783-06-4 {source="ChemIDplus"} xref: CAS:7783-06-4 {source="KEGG COMPOUND"} xref: Drug_Central:4260 {source="DrugCentral"} xref: Gmelin:303 {source="Gmelin"} xref: KEGG:C00283 xref: KNApSAcK:C00007266 xref: MolBase:1709 xref: PDBeChem:H2S xref: PMID:11788560 {source="Europe PMC"} xref: PMID:14654297 {source="Europe PMC"} xref: PMID:15003943 {source="Europe PMC"} xref: PMID:15607739 {source="Europe PMC"} xref: PMID:16446402 {source="Europe PMC"} xref: PMID:18098324 {source="Europe PMC"} xref: PMID:18524810 {source="Europe PMC"} xref: PMID:18948540 {source="Europe PMC"} xref: PMID:19695225 {source="Europe PMC"} xref: PMID:22004989 {source="Europe PMC"} xref: PMID:22378060 {source="Europe PMC"} xref: PMID:22448627 {source="Europe PMC"} xref: PMID:22473176 {source="Europe PMC"} xref: PMID:22486842 {source="Europe PMC"} xref: PMID:22520971 {source="Europe PMC"} xref: PMID:22787557 {source="Europe PMC"} xref: UM-BBD_compID:c0239 {source="UM-BBD"} xref: Wikipedia:Hydrogen_sulfide is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:33405 ! hydracid is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29919 ! hydrosulfide relationship: is_conjugate_base_of CHEBI:30488 ! sulfonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2S/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSOTUBLDIXVET-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "34.08188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "33.98772" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]S[H]" xsd:string [Term] id: CHEBI:16150 name: benzoate namespace: chebi_ontology alt_id: CHEBI:13879 alt_id: CHEBI:22717 def: "The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "Benzenecarboxylate" RELATED [HMDB] synonym: "Benzeneformate" RELATED [HMDB] synonym: "Benzenemethanoate" RELATED [HMDB] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "benzoate" EXACT [UniProt] synonym: "benzoate anion" RELATED [NIST_Chemistry_WebBook] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Phenylcarboxylate" RELATED [HMDB] synonym: "Phenylformate" RELATED [HMDB] xref: Beilstein:1862486 {source="Beilstein"} xref: CAS:766-76-7 {source="NIST Chemistry WebBook"} xref: CAS:766-76-7 {source="ChemIDplus"} xref: Gmelin:2945 {source="Gmelin"} xref: HMDB:HMDB0001870 xref: KEGG:C00180 xref: MetaCyc:BENZOATE xref: Reaxys:1862486 {source="Reaxys"} xref: UM-BBD_compID:c0121 {source="UM-BBD"} is_a: CHEBI:22718 ! benzoates relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:30746 ! benzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WPYMKLBDIGXBTP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.11340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1ccccc1" xsd:string [Term] id: CHEBI:16151 name: 3,4-dihydrocoumarin namespace: chebi_ontology alt_id: CHEBI:14147 alt_id: CHEBI:23737 alt_id: CHEBI:4560 def: "A chromanone that is the 3,4-dihydro derivative of coumarin." [] subset: 3_STAR synonym: "1,2-benzodihydropyrone" RELATED [ChemIDplus] synonym: "2-chromanone" RELATED [HMDB] synonym: "2-chromanone" RELATED [ChemIDplus] synonym: "2-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus] synonym: "3,4-dihydro-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-dihydro-2H-chromen-2-one" RELATED [ChEBI] synonym: "3,4-Dihydrocoumarin" EXACT [KEGG_COMPOUND] synonym: "3,4-dihydrocoumarin" EXACT [UniProt] synonym: "3,4-dihydrocoumarin" EXACT [ChEBI] synonym: "benzodihydropyrone" RELATED [HMDB] synonym: "chroman-2-one" RELATED [IUPAC] synonym: "Dihydrocoumarin" RELATED [KEGG_COMPOUND] synonym: "hydrocoumarin" RELATED [ChemIDplus] synonym: "melilotic acid lactone" RELATED [ChemIDplus] synonym: "melilotic lactone" RELATED [ChemIDplus] synonym: "melilotin" RELATED [ChemIDplus] synonym: "melilotol" RELATED [ChemIDplus] synonym: "o-hydroxydihydrocinnamic acid lactone" RELATED [ChemIDplus] synonym: "o-hydroxyhydrocinnamic acid delta-lactone" RELATED [NIST_Chemistry_WebBook] synonym: "oxochroman" RELATED [ChemIDplus] xref: Beilstein:4584 {source="Beilstein"} xref: CAS:119-84-6 {source="KEGG COMPOUND"} xref: CAS:119-84-6 {source="NIST Chemistry WebBook"} xref: CAS:119-84-6 {source="ChemIDplus"} xref: Gmelin:874678 {source="Gmelin"} xref: HMDB:HMDB0036626 xref: KEGG:C02274 xref: MetaCyc:DIHYDROCOUMARIN xref: PMID:12616288 {source="Europe PMC"} xref: PMID:16362078 {source="Europe PMC"} xref: PMID:16769080 {source="Europe PMC"} xref: Reaxys:4584 {source="Reaxys"} xref: UM-BBD_compID:c0397 {source="UM-BBD"} is_a: CHEBI:38763 ! chromanone relationship: has_functional_parent CHEBI:28794 ! coumarin relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VMUXSMXIQBNMGZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.15860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCc2ccccc2O1" xsd:string [Term] id: CHEBI:16152 name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate namespace: chebi_ontology alt_id: CHEBI:11285 alt_id: CHEBI:672 subset: 3_STAR synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)" RELATED [KEGG_COMPOUND] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate" EXACT [KEGG_COMPOUND] synonym: "PtsIns(3,4)P2" RELATED [JCBN] synonym: "PtsIns-3,4-P2" RELATED [JCBN] xref: KEGG:C11554 is_a: CHEBI:37328 ! phosphatidylinositol bisphosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57658 ! 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H19O19P3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "548.179" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "547.97334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(C(C(C([C@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OP(OC[C@@](COC(*)=O)(OC(*)=O)[H])(O)=O" xsd:string [Term] id: CHEBI:16162 name: o-orsellinate namespace: chebi_ontology alt_id: CHEBI:11441 alt_id: CHEBI:14700 alt_id: CHEBI:25724 def: "A dihydroxybenzoate that is the conjugate base of o-orsellinic acid." [] subset: 3_STAR synonym: "2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "orsellinate" RELATED [UniProt] xref: MetaCyc:CPD-47 xref: Reaxys:14405027 {source="Reaxys"} is_a: CHEBI:36084 ! dihydroxybenzoate relationship: is_conjugate_base_of CHEBI:32807 ! o-orsellinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMKYESDOVDKZKV-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.13878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(O)cc(O)c1C([O-])=O" xsd:string [Term] id: CHEBI:16176 name: D-ornithine namespace: chebi_ontology alt_id: CHEBI:13006 alt_id: CHEBI:21066 alt_id: CHEBI:4220 def: "The D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle." [] subset: 3_STAR synonym: "(2R)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-ornithine" RELATED [ChEBI] synonym: "D-Ornithine" EXACT [KEGG_COMPOUND] synonym: "D-ornithine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1722297 {source="Beilstein"} xref: CAS:348-66-3 {source="ChemIDplus"} xref: CAS:348-66-3 {source="KEGG COMPOUND"} xref: Gmelin:431663 {source="Gmelin"} xref: HMDB:HMDB0003374 xref: KEGG:C00515 xref: MetaCyc:CPD-217 xref: PDBeChem:ORD xref: PMID:21525873 {source="Europe PMC"} xref: PMID:24326351 {source="Europe PMC"} xref: PMID:24562332 {source="Europe PMC"} xref: Reaxys:1722297 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18257 ! ornithine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_base_of CHEBI:57668 ! D-ornithinium(1+) relationship: is_enantiomer_of CHEBI:15729 ! L-ornithine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.16106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCC[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16189 name: sulfate namespace: chebi_ontology alt_id: CHEBI:15135 alt_id: CHEBI:45687 alt_id: CHEBI:9335 def: "A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid." [] subset: 3_STAR synonym: "[SO4](2-)" RELATED [IUPAC] synonym: "SO4(2-)" RELATED [IUPAC] synonym: "Sulfate" EXACT [KEGG_COMPOUND] synonym: "sulfate" EXACT [UniProt] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfate anion(2-)" RELATED [HMDB] synonym: "Sulfate dianion" RELATED [HMDB] synonym: "SULFATE ION" RELATED [PDBeChem] synonym: "Sulfate(2-)" RELATED [HMDB] synonym: "Sulfuric acid ion(2-)" RELATED [HMDB] synonym: "sulphate" RELATED [ChEBI] synonym: "sulphate ion" RELATED [ChEBI] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3648446 {source="Beilstein"} xref: CAS:14808-79-8 {source="ChemIDplus"} xref: CAS:14808-79-8 {source="NIST Chemistry WebBook"} xref: Gmelin:2120 {source="Gmelin"} xref: HMDB:HMDB0001448 xref: KEGG:C00059 xref: KEGG:D05963 xref: MetaCyc:SULFATE xref: PDBeChem:SO4 xref: PMID:11200094 {source="Europe PMC"} xref: PMID:11452993 {source="Europe PMC"} xref: PMID:11581495 {source="Europe PMC"} xref: PMID:11798107 {source="Europe PMC"} xref: PMID:12166931 {source="Europe PMC"} xref: PMID:12668033 {source="Europe PMC"} xref: PMID:14597181 {source="Europe PMC"} xref: PMID:15093386 {source="Europe PMC"} xref: PMID:15984785 {source="Europe PMC"} xref: PMID:16186560 {source="Europe PMC"} xref: PMID:16345535 {source="Europe PMC"} xref: PMID:16347366 {source="Europe PMC"} xref: PMID:16348007 {source="Europe PMC"} xref: PMID:16483812 {source="Europe PMC"} xref: PMID:16534979 {source="Europe PMC"} xref: PMID:16656509 {source="Europe PMC"} xref: PMID:16742508 {source="Europe PMC"} xref: PMID:16742518 {source="Europe PMC"} xref: PMID:17120760 {source="Europe PMC"} xref: PMID:17420092 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17709180 {source="Europe PMC"} xref: PMID:18398178 {source="Europe PMC"} xref: PMID:18815700 {source="Europe PMC"} xref: PMID:18846414 {source="Europe PMC"} xref: PMID:19047345 {source="Europe PMC"} xref: PMID:19244483 {source="Europe PMC"} xref: PMID:19544990 {source="Europe PMC"} xref: PMID:19628332 {source="Europe PMC"} xref: PMID:19812358 {source="Europe PMC"} xref: PMID:30398859 {source="Europe PMC"} xref: Reaxys:3648446 {source="Reaxys"} xref: Wikipedia:Sulfate is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:45696 ! hydrogensulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:16196 name: oleic acid namespace: chebi_ontology alt_id: CHEBI:104361 alt_id: CHEBI:25664 alt_id: CHEBI:44741 alt_id: CHEBI:7741 def: "An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry." [] subset: 3_STAR synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z)-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-Octadec-9-enoic acid" RELATED [KEGG_COMPOUND] synonym: "18:1 n-9" RELATED [ChEBI] synonym: "18:1Delta9cis" RELATED [ChEBI] synonym: "C18:1 n-9" RELATED [ChEBI] synonym: "cis-9-octadecenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-Delta(9)-octadecenoic acid" RELATED [ChemIDplus] synonym: "cis-oleic acid" RELATED [ChEBI] synonym: "FA 18:1" RELATED [ChEBI] synonym: "Octadec-9-enoic acid" RELATED [ChEMBL] synonym: "Oelsaeure" RELATED [ChEBI] synonym: "Oleate" RELATED [KEGG_COMPOUND] synonym: "OLEIC ACID" EXACT [PDBeChem] synonym: "Oleic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1726542 {source="Beilstein"} xref: CAS:112-80-1 {source="KEGG COMPOUND"} xref: CAS:112-80-1 {source="NIST Chemistry WebBook"} xref: CAS:112-80-1 {source="ChemIDplus"} xref: Drug_Central:3400 {source="DrugCentral"} xref: DrugBank:DB04224 xref: ECMDB:ECMDB21348 xref: Gmelin:109551 {source="Gmelin"} xref: Gmelin:57556 {source="Gmelin"} xref: HMDB:HMDB0000207 xref: KEGG:C00712 xref: KEGG:D02315 xref: KNApSAcK:C00001232 xref: LIPID_MAPS_instance:LMFA01030002 {source="LIPID MAPS"} xref: PDBeChem:OLA xref: PMID:11304127 {source="Europe PMC"} xref: PMID:15325315 {source="Europe PMC"} xref: PMID:15723125 {source="Europe PMC"} xref: PMID:18772370 {source="Europe PMC"} xref: PMID:19761868 {source="Europe PMC"} xref: PMID:23844805 {source="Europe PMC"} xref: PMID:24819471 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:25794012 {source="Europe PMC"} xref: PMID:5332408 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:1726542 {source="Reaxys"} xref: Wikipedia:Oleic_acid is_a: CHEBI:36021 ! octadec-9-enoic acid relationship: has_parent_hydride CHEBI:37604 ! cis-octadec-9-ene relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:78444 ! EC 3.1.1.1 (carboxylesterase) inhibitor relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite relationship: is_conjugate_acid_of CHEBI:30823 ! oleate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-KTKRTIGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:16199 name: urea namespace: chebi_ontology alt_id: CHEBI:15292 alt_id: CHEBI:27218 alt_id: CHEBI:46379 alt_id: CHEBI:9888 def: "A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O)." [] subset: 3_STAR synonym: "1728" RELATED [PPDB] synonym: "Carbamide" RELATED [KEGG_COMPOUND] synonym: "carbamide" RELATED INN [ChEBI] synonym: "carbonyldiamide" RELATED [NIST_Chemistry_WebBook] synonym: "E927b" RELATED [ChEBI] synonym: "H2NC(O)NH2" RELATED [ChEBI] synonym: "Harnstoff" RELATED [NIST_Chemistry_WebBook] synonym: "Karbamid" RELATED [ChEBI] synonym: "ur" RELATED [IUPAC] synonym: "UREA" EXACT [PDBeChem] synonym: "Urea" EXACT [KEGG_COMPOUND] synonym: "urea" EXACT [UniProt] synonym: "urea" EXACT IUPAC_NAME [IUPAC] synonym: "uree" RELATED [ChEBI] xref: Beilstein:635724 {source="Beilstein"} xref: CAS:57-13-6 {source="ChemIDplus"} xref: CAS:57-13-6 {source="NIST Chemistry WebBook"} xref: CAS:57-13-6 {source="KEGG COMPOUND"} xref: Drug_Central:4264 {source="DrugCentral"} xref: DrugBank:DB03904 xref: ECMDB:ECMDB04172 xref: Gmelin:1378 {source="Gmelin"} xref: HMDB:HMDB0000294 xref: KEGG:C00086 xref: KEGG:D00023 xref: KNApSAcK:C00007314 xref: MetaCyc:UREA xref: PDBeChem:URE xref: PMID:18037357 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PPDB:1728 xref: Reaxys:635724 {source="Reaxys"} xref: UM-BBD_compID:c0165 {source="UM-BBD"} xref: Wikipedia:Urea xref: YMDB:YMDB00003 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:48376 ! carbamimidic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSQUKJJJFZCRTK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.05534" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.03236" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(N)=O" xsd:string [Term] id: CHEBI:16234 name: hydroxide namespace: chebi_ontology alt_id: CHEBI:13365 alt_id: CHEBI:13419 alt_id: CHEBI:44641 alt_id: CHEBI:5594 subset: 3_STAR synonym: "HO-" RELATED [KEGG_COMPOUND] synonym: "hydridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxide" EXACT IUPAC_NAME [IUPAC] synonym: "HYDROXIDE ION" RELATED [PDBeChem] synonym: "Hydroxide ion" RELATED [KEGG_COMPOUND] synonym: "OH(-)" RELATED [IUPAC] synonym: "OH-" RELATED [KEGG_COMPOUND] synonym: "oxidanide" EXACT IUPAC_NAME [IUPAC] xref: CAS:14280-30-9 {source="ChemIDplus"} xref: CAS:14280-30-9 {source="NIST Chemistry WebBook"} xref: Gmelin:24714 {source="Gmelin"} xref: KEGG:C01328 xref: PDBeChem:OH is_a: CHEBI:33693 ! oxygen hydride relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_base_of CHEBI:15377 ! water property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O/h1H2/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLYOFNOQVPJJNP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.00734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00329" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][H]" xsd:string [Term] id: CHEBI:16235 name: guanine namespace: chebi_ontology alt_id: CHEBI:14371 alt_id: CHEBI:14372 alt_id: CHEBI:24443 alt_id: CHEBI:42948 alt_id: CHEBI:5563 def: "A 2-aminopurine carrying a 6-oxo substituent." [] subset: 3_STAR synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG_COMPOUND] synonym: "2-amino-6-oxopurine" RELATED [ChEBI] synonym: "G" RELATED [ChEBI] synonym: "Gua" RELATED [CBN] synonym: "GUANINE" EXACT [PDBeChem] synonym: "Guanine" EXACT [KEGG_COMPOUND] synonym: "guanine" EXACT [UniProt] xref: Beilstein:147911 {source="Beilstein"} xref: CAS:73-40-5 {source="NIST Chemistry WebBook"} xref: CAS:73-40-5 {source="ChemIDplus"} xref: CAS:73-40-5 {source="KEGG COMPOUND"} xref: DrugBank:DB02377 xref: Gmelin:431879 {source="Gmelin"} xref: HMDB:HMDB0000132 xref: KEGG:C00242 xref: KNApSAcK:C00001501 xref: MetaCyc:GUANINE xref: PDBeChem:GUN xref: PMID:22770225 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:147911 {source="Reaxys"} xref: Wikipedia:Guanine is_a: CHEBI:20702 ! 2-aminopurines is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H5N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UYTPUPDQBNUYGX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.04941" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=C(N=C(NC1=O)N)NC=N2" xsd:string [Term] id: CHEBI:16236 name: ethanol namespace: chebi_ontology alt_id: CHEBI:14222 alt_id: CHEBI:23978 alt_id: CHEBI:30878 alt_id: CHEBI:30880 alt_id: CHEBI:42377 alt_id: CHEBI:44594 alt_id: CHEBI:4879 def: "A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group." [] subset: 3_STAR synonym: "1-hydroxyethane" RELATED [ChemIDplus] synonym: "[CH2Me(OH)]" RELATED [MolBase] synonym: "[OEtH]" RELATED [MolBase] synonym: "Aethanol" RELATED [ChemIDplus] synonym: "Aethylalkohol" RELATED [ChemIDplus] synonym: "alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "alcohol etilico" RELATED [ChEBI] synonym: "alcool ethylique" RELATED [ChemIDplus] synonym: "Alkohol" RELATED [ChemIDplus] synonym: "C2H5OH" RELATED [ChEBI] synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "etanol" RELATED [ChEBI] synonym: "ETHANOL" EXACT [PDBeChem] synonym: "Ethanol" EXACT [KEGG_COMPOUND] synonym: "ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "ethanol" EXACT [UniProt] synonym: "ethanol" EXACT [ChEBI] synonym: "Ethyl alcohol" RELATED [KEGG_COMPOUND] synonym: "EtOH" RELATED [ChemIDplus] synonym: "hydroxyethane" RELATED [ChemIDplus] synonym: "Methylcarbinol" RELATED [KEGG_COMPOUND] synonym: "spiritus vini" RELATED [ChEBI] xref: Beilstein:1718733 {source="Beilstein"} xref: CAS:64-17-5 {source="NIST Chemistry WebBook"} xref: CAS:64-17-5 {source="KEGG COMPOUND"} xref: CAS:64-17-5 {source="ChemIDplus"} xref: Drug_Central:1076 {source="DrugCentral"} xref: DrugBank:DB00898 xref: Gmelin:787 {source="Gmelin"} xref: HMDB:HMDB0000108 xref: KEGG:C00469 xref: KEGG:D00068 xref: KEGG:D06542 xref: KNApSAcK:C00019560 xref: MetaCyc:ETOH xref: MolBase:858 xref: MolBase:859 xref: PDBeChem:EOH xref: PMID:11046114 {source="Europe PMC"} xref: PMID:11090978 {source="Europe PMC"} xref: PMID:11198720 {source="Europe PMC"} xref: PMID:11200745 {source="Europe PMC"} xref: PMID:11262320 {source="Europe PMC"} xref: PMID:11303910 {source="Europe PMC"} xref: PMID:11333032 {source="Europe PMC"} xref: PMID:11505026 {source="Europe PMC"} xref: PMID:11590970 {source="Europe PMC"} xref: PMID:11728426 {source="Europe PMC"} xref: PMID:11750186 {source="Europe PMC"} xref: PMID:11754521 {source="Europe PMC"} xref: PMID:11810019 {source="Europe PMC"} xref: PMID:11826039 {source="Europe PMC"} xref: PMID:11981228 {source="Europe PMC"} xref: PMID:12824058 {source="Europe PMC"} xref: PMID:12829422 {source="Europe PMC"} xref: PMID:12888778 {source="Europe PMC"} xref: PMID:12946583 {source="Europe PMC"} xref: PMID:14674846 {source="Europe PMC"} xref: PMID:15019421 {source="Europe PMC"} xref: PMID:15239123 {source="Europe PMC"} xref: PMID:15285839 {source="Europe PMC"} xref: PMID:15464411 {source="Europe PMC"} xref: PMID:15465973 {source="Europe PMC"} xref: PMID:15749123 {source="Europe PMC"} xref: PMID:15900217 {source="Europe PMC"} xref: PMID:15902919 {source="Europe PMC"} xref: PMID:16084479 {source="Europe PMC"} xref: PMID:16133132 {source="Europe PMC"} xref: PMID:16352430 {source="Europe PMC"} xref: PMID:16390872 {source="Europe PMC"} xref: PMID:16737463 {source="Europe PMC"} xref: PMID:16891664 {source="Europe PMC"} xref: PMID:16934862 {source="Europe PMC"} xref: PMID:17043811 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:17663926 {source="Europe PMC"} xref: PMID:17687877 {source="Europe PMC"} xref: PMID:18095657 {source="Europe PMC"} xref: PMID:18249266 {source="Europe PMC"} xref: PMID:18320157 {source="Europe PMC"} xref: PMID:18347649 {source="Europe PMC"} xref: PMID:18408978 {source="Europe PMC"} xref: PMID:18411066 {source="Europe PMC"} xref: PMID:18456322 {source="Europe PMC"} xref: PMID:18513832 {source="Europe PMC"} xref: PMID:18922656 {source="Europe PMC"} xref: PMID:18925476 {source="Europe PMC"} xref: PMID:19280886 {source="Europe PMC"} xref: PMID:19359288 {source="Europe PMC"} xref: PMID:19384566 {source="Europe PMC"} xref: PMID:19458312 {source="Europe PMC"} xref: PMID:19851413 {source="Europe PMC"} xref: PMID:19901811 {source="Europe PMC"} xref: PMID:21600756 {source="Europe PMC"} xref: PMID:21762181 {source="Europe PMC"} xref: PMID:21881875 {source="Europe PMC"} xref: PMID:21967628 {source="Europe PMC"} xref: PMID:22019193 {source="Europe PMC"} xref: PMID:22222864 {source="Europe PMC"} xref: PMID:22261437 {source="Europe PMC"} xref: PMID:22286266 {source="Europe PMC"} xref: PMID:22306018 {source="Europe PMC"} xref: PMID:22331491 {source="Europe PMC"} xref: PMID:22336593 {source="Europe PMC"} xref: PPDB:1373 xref: Reaxys:1718733 {source="Reaxys"} xref: UM-BBD_compID:c0038 {source="UM-BBD"} xref: Wikipedia:Ethanol is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23982 ! ethanols is_a: CHEBI:50584 ! alkyl alcohol relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:48354 ! polar solvent relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:64018 ! protein kinase C agonist relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:52092 ! ethoxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LFQSCWFLJHTTHZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.06844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCO" xsd:string [Term] id: CHEBI:16240 name: hydrogen peroxide namespace: chebi_ontology alt_id: CHEBI:13354 alt_id: CHEBI:13355 alt_id: CHEBI:24637 alt_id: CHEBI:44812 alt_id: CHEBI:5586 def: "An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond." [] subset: 3_STAR synonym: "[OH(OH)]" RELATED [MolBase] synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen dioxide" RELATED [IUPAC] synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC] synonym: "H2O2" RELATED [UniProt] synonym: "H2O2" RELATED [KEGG_COMPOUND] synonym: "HOOH" RELATED [IUPAC] synonym: "HYDROGEN PEROXIDE" EXACT [PDBeChem] synonym: "Hydrogen peroxide" EXACT [KEGG_COMPOUND] synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC] synonym: "Oxydol" RELATED [KEGG_COMPOUND] synonym: "perhydrol" RELATED [MetaCyc] xref: Beilstein:3587191 {source="Beilstein"} xref: CAS:7722-84-1 {source="KEGG COMPOUND"} xref: CAS:7722-84-1 {source="NIST Chemistry WebBook"} xref: CAS:7722-84-1 {source="ChemIDplus"} xref: Drug_Central:3281 {source="DrugCentral"} xref: Gmelin:509 {source="Gmelin"} xref: HMDB:HMDB0003125 xref: KEGG:C00027 xref: KEGG:D00008 xref: MetaCyc:HYDROGEN-PEROXIDE xref: MolBase:932 xref: PDBeChem:PEO xref: PMID:10455187 {source="Europe PMC"} xref: PMID:10557015 {source="Europe PMC"} xref: PMID:10849784 {source="Europe PMC"} xref: PMID:11033421 {source="Europe PMC"} xref: PMID:11105916 {source="Europe PMC"} xref: PMID:11318558 {source="Europe PMC"} xref: PMID:11387393 {source="Europe PMC"} xref: PMID:11809417 {source="Europe PMC"} xref: PMID:11864786 {source="Europe PMC"} xref: PMID:11893576 {source="Europe PMC"} xref: PMID:12867293 {source="Europe PMC"} xref: PMID:12934880 {source="Europe PMC"} xref: PMID:14679422 {source="Europe PMC"} xref: PMID:15028418 {source="Europe PMC"} xref: PMID:15133946 {source="Europe PMC"} xref: PMID:15298493 {source="Europe PMC"} xref: PMID:16337875 {source="Europe PMC"} xref: PMID:16463018 {source="Europe PMC"} xref: PMID:16864869 {source="Europe PMC"} xref: PMID:17020896 {source="Europe PMC"} xref: PMID:17179007 {source="Europe PMC"} xref: PMID:17610934 {source="Europe PMC"} xref: PMID:17948137 {source="Europe PMC"} xref: PMID:18179203 {source="Europe PMC"} xref: PMID:18182702 {source="Europe PMC"} xref: PMID:18306736 {source="Europe PMC"} xref: PMID:18443210 {source="Europe PMC"} xref: PMID:18592736 {source="Europe PMC"} xref: PMID:19107210 {source="Europe PMC"} xref: PMID:19229032 {source="Europe PMC"} xref: PMID:19297450 {source="Europe PMC"} xref: PMID:19509065 {source="Europe PMC"} xref: PMID:26352695 {source="Europe PMC"} xref: PMID:26365231 {source="Europe PMC"} xref: PMID:7548021 {source="Europe PMC"} xref: PMID:7581816 {source="Europe PMC"} xref: PMID:8048546 {source="Europe PMC"} xref: PMID:8375042 {source="Europe PMC"} xref: PMID:8451754 {source="Europe PMC"} xref: PMID:9051670 {source="Europe PMC"} xref: PMID:9100841 {source="Europe PMC"} xref: PMID:9168257 {source="Europe PMC"} xref: PMID:9202721 {source="Europe PMC"} xref: PMID:9558114 {source="Europe PMC"} xref: PPDB:387 xref: Reaxys:3587191 {source="Reaxys"} xref: Wikipedia:Hydrogen_peroxide is_a: CHEBI:24837 ! inorganic peroxide is_a: CHEBI:26523 ! reactive oxygen species relationship: has_role CHEBI:132717 ! bleaching agent relationship: has_role CHEBI:149552 ! emetic relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:63490 ! explosive relationship: has_role CHEBI:65259 ! GABA antagonist relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29192 ! hydrogenperoxide(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O2/c1-2/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHAJPDPJQMAIIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "34.01468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OO[H]" xsd:string [Term] id: CHEBI:16247 name: phospholipid namespace: chebi_ontology alt_id: CHEBI:14816 alt_id: CHEBI:26063 alt_id: CHEBI:8150 def: "A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides." [] subset: 3_STAR synonym: "a phospholipid derivative" RELATED [UniProt] synonym: "Phospholipid" EXACT [KEGG_COMPOUND] synonym: "phospholipids" RELATED [ChEBI] xref: KEGG:C00865 is_a: CHEBI:18059 ! lipid is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester relationship: is_conjugate_acid_of CHEBI:62643 ! anionic phospholipid [Term] id: CHEBI:16255 name: L-histidinol namespace: chebi_ontology alt_id: CHEBI:13118 alt_id: CHEBI:21326 alt_id: CHEBI:6241 def: "An amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer)." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "4-[(S)-2-amino-3-hydroxypropyl]imidazole" RELATED [ChEBI] synonym: "L-Histidinol" EXACT [KEGG_COMPOUND] xref: CAS:4836-52-6 {source="ChemIDplus"} xref: CAS:4836-52-6 {source="KEGG COMPOUND"} xref: DrugBank:DB03811 xref: HMDB:HMDB0003431 xref: KEGG:C00860 xref: KNApSAcK:C00007479 xref: MetaCyc:HISTIDINOL xref: PMID:1617631 {source="Europe PMC"} xref: PMID:1768057 {source="Europe PMC"} xref: PMID:21573440 {source="Europe PMC"} xref: PMID:2292205 {source="Europe PMC"} xref: PMID:2405251 {source="Europe PMC"} xref: PMID:7042909 {source="Europe PMC"} xref: PMID:8297120 {source="Europe PMC"} xref: PMID:885850 {source="Europe PMC"} xref: PMID:9042234 {source="Europe PMC"} xref: PMID:9778369 {source="Europe PMC"} xref: Reaxys:81955 {source="Reaxys"} is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:24780 ! imidazoles relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78691 ! EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor relationship: is_conjugate_base_of CHEBI:57699 ! L-histidinol(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQISRDCJNBUVMM-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "141.17116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.09021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CO)Cc1c[nH]cn1" xsd:string [Term] id: CHEBI:16264 name: UDP-N-acetyl-alpha-D-glucosamine namespace: chebi_ontology alt_id: CHEBI:13456 alt_id: CHEBI:13473 alt_id: CHEBI:13475 alt_id: CHEBI:13476 alt_id: CHEBI:22115 alt_id: CHEBI:46243 alt_id: CHEBI:9823 def: "A UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component." [] subset: 3_STAR synonym: "(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" RELATED [PDBeChem] synonym: "UDP-GlcNAc" RELATED [KEGG_GLYCAN] synonym: "UDP-N-acetyl-D-glucosamine" RELATED [KEGG_COMPOUND] synonym: "UDP-N-acetylglucosamine" RELATED [KEGG_COMPOUND] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] synonym: "URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE" RELATED [PDBeChem] xref: CAS:528-04-1 {source="ChemIDplus"} xref: CAS:528-04-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000290 xref: KEGG:C00043 xref: KEGG:G10610 xref: KNApSAcK:C00019358 xref: PDBeChem:UD1 xref: PMID:21627825 {source="Europe PMC"} xref: PMID:22825354 {source="Europe PMC"} xref: PMID:22887999 {source="Europe PMC"} xref: PMID:22901411 {source="Europe PMC"} xref: Reaxys:78982 {source="Reaxys"} is_a: CHEBI:35262 ! UDP-amino sugar relationship: has_functional_parent CHEBI:22102 ! UDP-D-glucosamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57705 ! UDP-N-acetyl-alpha-D-glucosamine(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H27N3O17P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LFTYTUAZOPRMMI-CFRASDGPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "607.35370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "607.08157" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:16284 name: dATP namespace: chebi_ontology alt_id: CHEBI:10491 alt_id: CHEBI:14069 alt_id: CHEBI:19238 alt_id: CHEBI:42290 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase." [] subset: 3_STAR synonym: "2'-dATP" RELATED [ChemIDplus] synonym: "2'-deoxy-ATP" RELATED [ChEBI] synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "2'-Deoxyadenosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI] synonym: "2'-deoxyadenosine triphosphate" RELATED [ChemIDplus] synonym: "dATP" EXACT [KEGG_COMPOUND] synonym: "Deoxyadenosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "Deoxyadenosine triphosphate" RELATED [KEGG_COMPOUND] xref: CAS:1927-31-7 {source="ChemIDplus"} xref: Chemspider:15194 xref: DrugBank:DB03222 xref: FooDB:FDB022674 xref: HMDB:HMDB0001532 xref: KEGG:C00131 xref: PDBeChem:DTP xref: PMID:22595174 {source="Europe PMC"} xref: PMID:26100204 {source="Europe PMC"} xref: PMID:26497964 {source="Europe PMC"} xref: PMID:26727048 {source="Europe PMC"} xref: PMID:29712847 {source="Europe PMC"} xref: PMID:31110001 {source="Europe PMC"} xref: PMID:32787210 {source="Europe PMC"} xref: PMID:32818298 {source="Europe PMC"} xref: PMID:32956632 {source="Europe PMC"} xref: PMID:6783298 {source="Europe PMC"} xref: Wikipedia:Deoxyadenosine_triphosphate is_a: CHEBI:19237 ! 2'-deoxyadenosine 5'-phosphate is_a: CHEBI:37042 ! purine 2'-deoxyribonucleoside 5'-triphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:495505 ! dATP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N5O12P3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SUYVUBYJARFZHO-RRKCRQDMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "491.182" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "491.00083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" xsd:string [Term] id: CHEBI:16296 name: D-tryptophan namespace: chebi_ontology alt_id: CHEBI:13028 alt_id: CHEBI:21110 alt_id: CHEBI:42157 alt_id: CHEBI:42206 alt_id: CHEBI:42235 alt_id: CHEBI:42297 alt_id: CHEBI:4257 def: "The D-enantiomer of tryptophan." [] subset: 3_STAR synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC] synonym: "(R)-tryptophan" RELATED [ChemIDplus] synonym: "D-TRYPTOPHAN" EXACT [PDBeChem] synonym: "D-Tryptophan" EXACT [KEGG_COMPOUND] synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC] synonym: "DTR" RELATED [PDBeChem] xref: Beilstein:86198 {source="Beilstein"} xref: CAS:153-94-6 {source="ChemIDplus"} xref: CAS:153-94-6 {source="KEGG COMPOUND"} xref: DrugBank:DB03225 xref: Gmelin:83743 {source="Gmelin"} xref: HMDB:HMDB0013609 xref: KEGG:C00525 xref: MetaCyc:D-TRYPTOPHAN xref: PDBeChem:DTR xref: PMID:21560237 {source="Europe PMC"} xref: PMID:22156410 {source="Europe PMC"} xref: PMID:22336999 {source="Europe PMC"} xref: PMID:24097941 {source="Europe PMC"} xref: Reaxys:86198 {source="Reaxys"} xref: YMDB:YMDB00998 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27897 ! tryptophan relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:32716 ! D-tryptophanate relationship: is_conjugate_base_of CHEBI:32717 ! D-tryptophanium relationship: is_enantiomer_of CHEBI:16828 ! L-tryptophan relationship: is_tautomer_of CHEBI:57719 ! D-tryptophan zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIVBCDIJIAJPQS-SECBINFHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.22526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" xsd:string [Term] id: CHEBI:16301 name: nitrite namespace: chebi_ontology alt_id: CHEBI:14658 alt_id: CHEBI:44396 alt_id: CHEBI:7585 def: "The nitrogen oxoanion formed by loss of a proton from nitrous acid." [] subset: 3_STAR synonym: "[NO2](-)" RELATED [IUPAC] synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC] synonym: "Nitrit" RELATED [ChEBI] synonym: "Nitrite" EXACT [KEGG_COMPOUND] synonym: "nitrite" EXACT [UniProt] synonym: "nitrite" EXACT IUPAC_NAME [IUPAC] synonym: "nitrite anion" RELATED [ChemIDplus] synonym: "NITRITE ION" RELATED [PDBeChem] synonym: "nitrite(1-)" RELATED [ChemIDplus] synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus] synonym: "NO2" RELATED [ChEBI] synonym: "NO2(-)" RELATED [IUPAC] xref: CAS:14797-65-0 {source="ChemIDplus"} xref: CAS:14797-65-0 {source="NIST Chemistry WebBook"} xref: Gmelin:977 {source="Gmelin"} xref: KEGG:C00088 xref: PDBeChem:NO2 xref: Wikipedia:Nitrite is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species is_a: CHEBI:79389 ! monovalent inorganic anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:25567 ! nitrous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOVCWXUNBOPUCH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.00554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.99345" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]N=O" xsd:string [Term] id: CHEBI:16311 name: dCTP namespace: chebi_ontology alt_id: CHEBI:10494 alt_id: CHEBI:14072 alt_id: CHEBI:19243 alt_id: CHEBI:41805 def: "A 2'-deoxycytidine phosphate having cytosine as the nucleobase." [] subset: 3_STAR synonym: "2'-deoxy-CTP" RELATED [ChEBI] synonym: "2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "2'-deoxycytidine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "2'-deoxycytidine triphosphate" RELATED [ChEBI] synonym: "dCTP" EXACT [KEGG_COMPOUND] synonym: "deoxy-CTP" RELATED [HMDB] synonym: "deoxycytidine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "deoxycytidine triphosphate" RELATED [KEGG_COMPOUND] synonym: "deoxycytidine-triphosphate" RELATED [HMDB] xref: CAS:2056-98-6 {source="ChemIDplus"} xref: Chemspider:58601 xref: DrugBank:DB03258 xref: FooDB:FDB022359 xref: HMDB:HMDB0000998 xref: KEGG:C00458 xref: PDBeChem:DCP xref: PMID:11200258 {source="Europe PMC"} xref: PMID:15787173 {source="Europe PMC"} xref: PMID:15935150 {source="Europe PMC"} xref: PMID:16061253 {source="Europe PMC"} xref: PMID:16061997 {source="Europe PMC"} xref: PMID:16120835 {source="Europe PMC"} xref: PMID:19328748 {source="Europe PMC"} xref: PMID:22212996 {source="Europe PMC"} xref: PMID:29989586 {source="Europe PMC"} xref: PMID:31377845 {source="Europe PMC"} xref: PMID:32800127 {source="Europe PMC"} xref: PMID:32926292 {source="Europe PMC"} xref: PMID:34110794 {source="Europe PMC"} xref: PMID:6601514 {source="Europe PMC"} xref: PMID:761229 {source="Europe PMC"} xref: PMID:7877593 {source="Europe PMC"} xref: Wikipedia:Deoxycytidine_triphosphate is_a: CHEBI:37043 ! pyrimidine 2'-deoxyribonucleoside 5'-triphosphate is_a: CHEBI:37092 ! 2'-deoxycytidine phosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57724 ! dCTP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16N3O13P3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGWHQCVHVJXOKC-SHYZEUOFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "467.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "466.98960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" xsd:string [Term] id: CHEBI:16313 name: D-proline namespace: chebi_ontology alt_id: CHEBI:13008 alt_id: CHEBI:21070 alt_id: CHEBI:42012 alt_id: CHEBI:42129 alt_id: CHEBI:42213 alt_id: CHEBI:4226 alt_id: CHEBI:45156 def: "The D-enantiomer of proline." [] subset: 3_STAR synonym: "(2R)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC] synonym: "(R)-2-Carboxypyrrolidine" RELATED [HMDB] synonym: "(R)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI] synonym: "D-Prolin" RELATED [ChEBI] synonym: "D-PROLINE" EXACT [PDBeChem] synonym: "D-Proline" EXACT [KEGG_COMPOUND] synonym: "D-proline" EXACT IUPAC_NAME [IUPAC] synonym: "DPR" RELATED [PDBeChem] xref: Beilstein:80811 {source="Beilstein"} xref: CAS:344-25-2 {source="ChemIDplus"} xref: CAS:344-25-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02853 xref: Gmelin:833984 {source="Gmelin"} xref: HMDB:HMDB0003411 xref: KEGG:C00763 xref: MetaCyc:D-PROLINE xref: PDBeChem:DPR xref: PMID:19023642 {source="Europe PMC"} xref: PMID:20023020 {source="Europe PMC"} xref: PMID:20959625 {source="Europe PMC"} xref: PMID:21374575 {source="Europe PMC"} xref: PMID:21563681 {source="Europe PMC"} xref: PMID:22475019 {source="Europe PMC"} xref: PMID:22479580 {source="Europe PMC"} xref: Reaxys:80811 {source="Reaxys"} xref: Wikipedia:D-proline is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:26271 ! proline relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32867 ! D-prolinate relationship: is_conjugate_base_of CHEBI:32868 ! D-prolinium relationship: is_enantiomer_of CHEBI:17203 ! L-proline relationship: is_tautomer_of CHEBI:57726 ! D-proline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@H]1CCCN1" xsd:string [Term] id: CHEBI:16335 name: adenosine namespace: chebi_ontology alt_id: CHEBI:13734 alt_id: CHEBI:22237 alt_id: CHEBI:2472 alt_id: CHEBI:40558 alt_id: CHEBI:40825 alt_id: CHEBI:40906 def: "A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond." [] subset: 3_STAR synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" RELATED [DrugBank] synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" RELATED [ChemIDplus] synonym: "9-beta-D-Ribofuranosidoadenine" RELATED [ChemIDplus] synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" RELATED [ChemIDplus] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI] synonym: "Ade-Rib" RELATED [CBN] synonym: "Adenine Deoxyribonucleoside" RELATED [DrugBank] synonym: "Adenocard" RELATED BRAND_NAME [DrugBank] synonym: "Adenocor" RELATED BRAND_NAME [DrugBank] synonym: "Adenoscan" RELATED BRAND_NAME [DrugBank] synonym: "Adenosin" RELATED [ChEBI] synonym: "ADENOSINE" EXACT [PDBeChem] synonym: "Adenosine" EXACT [KEGG_COMPOUND] synonym: "adenosine" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine" EXACT [UniProt] synonym: "Adenyldeoxyriboside" RELATED [DrugBank] synonym: "Ado" RELATED [CBN] synonym: "beta-D-Adenosine" RELATED [ChemIDplus] synonym: "Deoxyadenosine" RELATED [DrugBank] synonym: "Desoxyadenosine" RELATED [DrugBank] xref: Beilstein:93029 {source="Beilstein"} xref: CAS:58-61-7 {source="ChemIDplus"} xref: CAS:58-61-7 {source="NIST Chemistry WebBook"} xref: CAS:58-61-7 {source="KEGG COMPOUND"} xref: Drug_Central:90 {source="DrugCentral"} xref: DrugBank:DB00640 xref: ECMDB:ECMDB00050 xref: Gmelin:53385 {source="Gmelin"} xref: HMDB:HMDB0000050 xref: KEGG:C00212 xref: KEGG:D00045 xref: KNApSAcK:C00007444 xref: LINCS:LSM-28568 xref: MetaCyc:ADENOSINE xref: PDBeChem:ADN xref: PMID:11213237 {source="Europe PMC"} xref: PMID:11820865 {source="Europe PMC"} xref: PMID:11978011 {source="Europe PMC"} xref: PMID:16183671 {source="Europe PMC"} xref: PMID:16917093 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:18000974 {source="Europe PMC"} xref: PMID:323854 {source="Europe PMC"} xref: Reaxys:93029 {source="Reaxys"} xref: Wikipedia:Adenosine xref: YMDB:YMDB00058 is_a: CHEBI:142355 ! purines D-ribonucleoside is_a: CHEBI:22260 ! adenosines relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OIRDTQYFTABQOQ-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.24152" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.09675" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:16336 name: hyaluronic acid namespace: chebi_ontology alt_id: CHEBI:14412 alt_id: CHEBI:24622 alt_id: CHEBI:24623 alt_id: CHEBI:5772 def: "A mucopolysaccharide composed of N-acetylglucosamine and glucuronic acid subunits. It is found in the connective tissues of vertebrates. A principal constituent of the extracellular matrix (ECM), it mediates the growth and metastasis of tumour cells." [] subset: 3_STAR synonym: "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n" RELATED [ChEBI] synonym: "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n" RELATED [KEGG_COMPOUND] synonym: "acide hyaluronique" RELATED [ChEBI] synonym: "acido hialuronico" RELATED [ChEBI] synonym: "hyaluronan" RELATED [ChEBI] synonym: "Hyaluronic acid" EXACT [KEGG_COMPOUND] synonym: "Hyaluronsaeure" RELATED [ChEBI] xref: Beilstein:8538277 {source="Beilstein"} xref: CAS:9004-61-9 {source="KEGG COMPOUND"} xref: CAS:9004-61-9 {source="ChemIDplus"} xref: HMDB:HMDB0010366 xref: KEGG:C00518 xref: KEGG:D08043 xref: KEGG:G10505 xref: PMID:11122186 {source="Europe PMC"} xref: PMID:18056362 {source="Europe PMC"} xref: PMID:18290544 {source="Europe PMC"} xref: Reaxys:8187837 {source="Reaxys"} xref: Wikipedia:Hyaluronan is_a: CHEBI:37395 ! mucopolysaccharide is_a: CHEBI:72813 ! exopolysaccharide relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:132153 ! hyaluronate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C14H21NO12)n" xsd:string [Term] id: CHEBI:16337 name: phosphatidic acid namespace: chebi_ontology alt_id: CHEBI:14795 alt_id: CHEBI:26023 alt_id: CHEBI:8122 def: "A derivative of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids." [] subset: 3_STAR synonym: "1,2-Diacyl-sn-glycerol 3-phosphate" RELATED [KEGG_COMPOUND] synonym: "3-sn-Phosphatidate" RELATED [KEGG_COMPOUND] synonym: "Phosphatidate" RELATED [KEGG_COMPOUND] synonym: "Phosphatidic acid" EXACT [KEGG_COMPOUND] synonym: "phosphatidic acids" RELATED [ChEBI] xref: KEGG:C00416 is_a: CHEBI:37739 ! glycerophospholipid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57739 ! phosphatidate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O8PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "226.07800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "225.98785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" xsd:string [Term] id: CHEBI:16349 name: L-citrulline namespace: chebi_ontology alt_id: CHEBI:13092 alt_id: CHEBI:21257 alt_id: CHEBI:41489 alt_id: CHEBI:6203 def: "The L-enantiomer of citrulline." [] subset: 3_STAR synonym: "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-Amino-5-ureidopentanoic acid" RELATED [HMDB] synonym: "2-Amino-5-ureidovaleric acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-delta-ureidovaleric acid" RELATED [ChemIDplus] synonym: "Cit" RELATED [ChemIDplus] synonym: "CITRULLINE" RELATED [PDBeChem] synonym: "Citrulline" RELATED [KEGG_COMPOUND] synonym: "delta-ureidonorvaline" RELATED [ChemIDplus] synonym: "L-2-Amino-5-ureidovaleric acid" RELATED [HMDB] synonym: "L-Citrulline" EXACT [KEGG_COMPOUND] synonym: "L-citrulline" EXACT IUPAC_NAME [IUPAC] synonym: "N(5)-(aminocarbonyl)-L-ornithine" RELATED [ChemIDplus] synonym: "N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC] synonym: "N(delta)-carbamylornithine" RELATED [ChemIDplus] synonym: "N5-(Aminocarbonyl)ornithine" RELATED [DrugBank] synonym: "N5-carbamoylornithine" RELATED [DrugBank] xref: Beilstein:1725416 {source="Beilstein"} xref: Beilstein:6055157 {source="Beilstein"} xref: CAS:372-75-8 {source="ChemIDplus"} xref: CAS:372-75-8 {source="KEGG COMPOUND"} xref: Drug_Central:3103 {source="DrugCentral"} xref: DrugBank:DB00155 xref: ECMDB:ECMDB00904 xref: Gmelin:774677 {source="Gmelin"} xref: HMDB:HMDB0000904 xref: KEGG:C00327 xref: KEGG:D07706 xref: KNApSAcK:C00001348 xref: MetaCyc:L-CITRULLINE xref: PDBeChem:CIR xref: PMID:11862757 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:18022291 {source="Europe PMC"} xref: PMID:19173225 {source="Europe PMC"} xref: PMID:21067832 {source="Europe PMC"} xref: PMID:21915076 {source="Europe PMC"} xref: PMID:21955999 {source="Europe PMC"} xref: PMID:22119809 {source="Europe PMC"} xref: PMID:22345866 {source="Europe PMC"} xref: PMID:22348173 {source="Europe PMC"} xref: PMID:22387109 {source="Europe PMC"} xref: PMID:22388927 {source="Europe PMC"} xref: PMID:22402328 {source="Europe PMC"} xref: PMID:22402472 {source="Europe PMC"} xref: PMID:22512552 {source="Europe PMC"} xref: Reaxys:1725416 {source="Reaxys"} xref: Wikipedia:Citrulline xref: YMDB:YMDB00060 is_a: CHEBI:18211 ! citrulline relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50267 ! protective agent relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:61908 ! EC 1.14.13.39 (nitric oxide synthase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_enantiomer_of CHEBI:49007 ! D-citrulline relationship: is_tautomer_of CHEBI:57743 ! L-citrulline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHGKLRLOHDJJDR-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.18584" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.09569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCCNC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:16350 name: 2'-deoxyribonucleoside 5'-diphosphate namespace: chebi_ontology alt_id: CHEBI:14119 alt_id: CHEBI:37071 alt_id: CHEBI:4424 subset: 1_STAR is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate relationship: is_conjugate_acid_of CHEBI:73316 ! 2'-deoxyribonucleoside 5'-diphosphate(3-) [Term] id: CHEBI:16375 name: D-cysteine namespace: chebi_ontology alt_id: CHEBI:12919 alt_id: CHEBI:20921 alt_id: CHEBI:4111 alt_id: CHEBI:41887 def: "An optically active form of cysteine having D-configuration." [] subset: 3_STAR synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI] synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Cystein" RELATED [ChEBI] synonym: "D-CYSTEINE" EXACT [PDBeChem] synonym: "D-Cysteine" EXACT [KEGG_COMPOUND] synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "D-Zystein" RELATED [ChEBI] synonym: "DCY" RELATED [PDBeChem] xref: Beilstein:1721407 {source="Beilstein"} xref: CAS:921-01-7 {source="KEGG COMPOUND"} xref: CAS:921-01-7 {source="ChemIDplus"} xref: DrugBank:DB03201 xref: ECMDB:ECMDB03417 xref: Gmelin:363236 {source="Gmelin"} xref: HMDB:HMDB0003417 xref: KEGG:C00793 xref: KNApSAcK:C00007323 xref: PDBeChem:DCY xref: PMID:13761469 {source="Europe PMC"} xref: PMID:23340406 {source="Europe PMC"} xref: PMID:24800864 {source="Europe PMC"} xref: Reaxys:1721407 {source="Reaxys"} xref: YMDB:YMDB00913 is_a: CHEBI:15356 ! cysteine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32451 ! D-cysteinium relationship: is_enantiomer_of CHEBI:17561 ! L-cysteine relationship: is_tautomer_of CHEBI:35236 ! D-cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.15922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CS)C(O)=O" xsd:string [Term] id: CHEBI:16381 name: 2'-deoxyribonucleoside 5'-triphosphate namespace: chebi_ontology alt_id: CHEBI:14121 alt_id: CHEBI:37072 alt_id: CHEBI:4426 subset: 1_STAR is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate relationship: is_conjugate_acid_of CHEBI:61560 ! 2'-deoxyribonucleoside 5'-triphosphate(4-) [Term] id: CHEBI:16383 name: cis-aconitate(3-) namespace: chebi_ontology alt_id: CHEBI:12798 alt_id: CHEBI:23306 def: "An aconitate(3-) that is the conjugate base of cis-aconitic acid." [] subset: 3_STAR synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "cis-aconitate" RELATED [UniProt] xref: Gmelin:329168 {source="Gmelin"} xref: KEGG:C00417 xref: MetaCyc:CIS-ACONITATE is_a: CHEBI:22210 ! aconitate(3-) relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:32805 ! cis-aconitic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GTZCVFVGUGFEME-IWQZZHSRSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "171.08442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.99461" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:16385 name: organic sulfide namespace: chebi_ontology alt_id: CHEBI:13694 alt_id: CHEBI:26960 alt_id: CHEBI:9340 def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." [] subset: 3_STAR synonym: "organic sulfides" RELATED [ChEBI] synonym: "RSR" RELATED [IUPAC] synonym: "Sulfide" RELATED [KEGG_COMPOUND] synonym: "sulfides" EXACT IUPAC_NAME [IUPAC] synonym: "Thioether" RELATED [KEGG_COMPOUND] synonym: "thioethers" RELATED [IUPAC] xref: KEGG:C00297 is_a: CHEBI:26822 ! sulfide is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97207" xsd:string [Term] id: CHEBI:16389 name: ubiquinones namespace: chebi_ontology alt_id: CHEBI:15279 alt_id: CHEBI:27186 alt_id: CHEBI:9852 def: "Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants." [] subset: 3_STAR synonym: "a ubiquinone" RELATED [UniProt] synonym: "Coenzym Q" RELATED [ChEBI] synonym: "Coenzyme Q" RELATED [KEGG_COMPOUND] synonym: "coenzyme Q" RELATED [ChEBI] synonym: "coenzymes Q" RELATED [ChEBI] synonym: "CoQ" RELATED [KEGG_COMPOUND] synonym: "Koenzym Q" RELATED [ChEBI] synonym: "mitochondrial ubiquinone" RELATED [ChEBI] synonym: "mitochondrial ubiquinones" RELATED [ChEBI] synonym: "mitoquinones" RELATED [ChEBI] synonym: "Q" RELATED [KEGG_COMPOUND] synonym: "Ubichinon" RELATED [ChEBI] synonym: "Ubiquinone" RELATED [KEGG_COMPOUND] synonym: "Ubiquinones" EXACT [ChemIDplus] xref: CAS:1339-63-5 {source="ChemIDplus"} xref: CAS:1339-63-5 {source="KEGG COMPOUND"} xref: KEGG:C00399 xref: PMID:15788391 {source="Europe PMC"} xref: PMID:7599208 {source="Europe PMC"} is_a: CHEBI:132124 ! 1,4-benzoquinones is_a: CHEBI:26255 ! prenylquinone relationship: has_functional_parent CHEBI:46691 ! 2,3-dihydroxy-5-methyl-1,4-benzoquinone relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O4(C5H8)n" xsd:string [Term] id: CHEBI:16397 name: formamide namespace: chebi_ontology alt_id: CHEBI:14275 alt_id: CHEBI:24078 alt_id: CHEBI:40895 alt_id: CHEBI:5143 def: "The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes." [] subset: 3_STAR synonym: "Ameisensaeureamid" RELATED [ChEBI] synonym: "carbamaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Formamid" RELATED [ChEBI] synonym: "FORMAMIDE" EXACT [PDBeChem] synonym: "Formamide" EXACT [KEGG_COMPOUND] synonym: "formamide" EXACT [UniProt] synonym: "formamide" EXACT IUPAC_NAME [IUPAC] synonym: "formimidic acid" RELATED [ChemIDplus] synonym: "Methanamid" RELATED [ChEBI] synonym: "Methanamide" RELATED [KEGG_COMPOUND] xref: Beilstein:505995 {source="Beilstein"} xref: CAS:75-12-7 {source="ChemIDplus"} xref: CAS:75-12-7 {source="NIST Chemistry WebBook"} xref: CAS:75-12-7 {source="KEGG COMPOUND"} xref: Gmelin:824 {source="Gmelin"} xref: HMDB:HMDB0001536 xref: KEGG:C00488 xref: MetaCyc:FORMAMIDE xref: PDBeChem:ARF xref: PMID:11282235 {source="Europe PMC"} xref: PMID:11545392 {source="Europe PMC"} xref: PMID:12115814 {source="Europe PMC"} xref: PMID:14750843 {source="Europe PMC"} xref: PMID:15082074 {source="Europe PMC"} xref: PMID:17184725 {source="Europe PMC"} xref: PMID:19334838 {source="Europe PMC"} xref: PMID:21215846 {source="Europe PMC"} xref: PMID:21229996 {source="Europe PMC"} xref: PMID:21573300 {source="Europe PMC"} xref: PMID:21647491 {source="Europe PMC"} xref: PMID:21647492 {source="Europe PMC"} xref: PMID:21769603 {source="Europe PMC"} xref: PMID:21932847 {source="Europe PMC"} xref: Reaxys:505995 {source="Reaxys"} xref: UM-BBD_compID:c0796 {source="UM-BBD"} xref: Wikipedia:Formamide is_a: CHEBI:24079 ! formamides is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:30751 ! formic acid relationship: has_role CHEBI:46787 ! solvent relationship: is_tautomer_of CHEBI:48431 ! formimidic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZHNUHDYFZUAESO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.04066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.02146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(N)=O" xsd:string [Term] id: CHEBI:16398 name: D-threonine namespace: chebi_ontology alt_id: CHEBI:13027 alt_id: CHEBI:21107 alt_id: CHEBI:42146 alt_id: CHEBI:42196 alt_id: CHEBI:42224 alt_id: CHEBI:4254 alt_id: CHEBI:45935 alt_id: CHEBI:45990 def: "An optically active form of threonine having D-configuration." [] subset: 3_STAR synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [KEGG_COMPOUND] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [HMDB] synonym: "D-Threonin" RELATED [ChEBI] synonym: "D-THREONINE" EXACT [PDBeChem] synonym: "D-Threonine" EXACT [KEGG_COMPOUND] synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC] synonym: "DTH" RELATED [PDBeChem] xref: Beilstein:1721643 {source="ChemIDplus"} xref: Beilstein:4656043 {source="Beilstein"} xref: CAS:632-20-2 {source="ChemIDplus"} xref: CAS:632-20-2 {source="KEGG COMPOUND"} xref: DrugBank:DB03700 xref: ECMDB:ECMDB21519 xref: Gmelin:874136 {source="Gmelin"} xref: HMDB:HMDB0013775 xref: KEGG:C00820 xref: PDBeChem:DTH xref: PMID:15375647 {source="Europe PMC"} xref: PMID:17081141 {source="Europe PMC"} xref: PMID:22176976 {source="Europe PMC"} xref: Reaxys:1721643 {source="Reaxys"} xref: YMDB:YMDB00802 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:26986 ! threonine relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_acid_of CHEBI:32827 ! D-threoninate relationship: is_conjugate_base_of CHEBI:32828 ! D-threoninium relationship: is_enantiomer_of CHEBI:16857 ! L-threonine relationship: is_tautomer_of CHEBI:57757 ! D-threonine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AYFVYJQAPQTCCC-STHAYSLISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](O)[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16410 name: pyridoxamine namespace: chebi_ontology alt_id: CHEBI:14978 alt_id: CHEBI:26426 alt_id: CHEBI:45228 alt_id: CHEBI:8669 def: "A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy." [] subset: 3_STAR synonym: "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" RELATED [PDBeChem] synonym: "4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "PM" RELATED [KEGG_COMPOUND] synonym: "Pyridoxamine" EXACT [KEGG_COMPOUND] xref: Beilstein:6993 {source="Beilstein"} xref: CAS:85-87-0 {source="NIST Chemistry WebBook"} xref: CAS:85-87-0 {source="ChemIDplus"} xref: Chemspider:1023 xref: FooDB:FDB021819 xref: Gmelin:774473 {source="Gmelin"} xref: HMDB:HMDB0001431 xref: KEGG:C00534 xref: KNApSAcK:C00007504 xref: MetaCyc:PYRIDOXAMINE xref: PDBeChem:PXM xref: PMID:1400785 {source="Europe PMC"} xref: PMID:15369738 {source="Europe PMC"} xref: PMID:18434162 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:23504149 {source="Europe PMC"} xref: PMID:23841818 {source="Europe PMC"} xref: PMID:24094054 {source="Europe PMC"} xref: PMID:2580028 {source="Europe PMC"} xref: PMID:33535220 {source="Europe PMC"} xref: PMID:33665688 {source="Europe PMC"} xref: PMID:7710125 {source="Europe PMC"} xref: PMID:8054960 {source="Europe PMC"} xref: Reaxys:6993 {source="Reaxys"} xref: Wikipedia:Pyridoxamine is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine is_a: CHEBI:38198 ! aminoalkylpyridine relationship: has_role CHEBI:38157 ! iron chelator relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76595 ! nephroprotective agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:57761 ! pyridoxaminium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHZMQXZHNVQTQA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.19316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(CO)c(CN)c1O" xsd:string [Term] id: CHEBI:16414 name: L-valine namespace: chebi_ontology alt_id: CHEBI:13186 alt_id: CHEBI:21417 alt_id: CHEBI:46282 alt_id: CHEBI:46376 alt_id: CHEBI:46418 alt_id: CHEBI:46484 alt_id: CHEBI:6321 def: "The L-enantiomer of valine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-methylbutanoic acid" RELATED [IUPAC] synonym: "(S)-valine" RELATED [ChemIDplus] synonym: "2-Amino-3-methylbutyric acid" RELATED [KEGG_COMPOUND] synonym: "L-(+)-alpha-Aminoisovaleric acid" RELATED [HMDB] synonym: "L-alpha-Amino-beta-methylbutyric acid" RELATED [HMDB] synonym: "L-Valin" RELATED [ChEBI] synonym: "L-Valine" EXACT [KEGG_COMPOUND] synonym: "L-valine" EXACT IUPAC_NAME [IUPAC] synonym: "V" RELATED [ChEBI] synonym: "Val" RELATED [ChEBI] synonym: "VALINE" RELATED [PDBeChem] xref: Beilstein:1721136 {source="Beilstein"} xref: CAS:72-18-4 {source="ChemIDplus"} xref: CAS:72-18-4 {source="NIST Chemistry WebBook"} xref: CAS:72-18-4 {source="KEGG COMPOUND"} xref: Drug_Central:4128 {source="DrugCentral"} xref: DrugBank:DB00161 xref: Gmelin:2827 {source="Gmelin"} xref: HMDB:HMDB0000883 xref: KEGG:C00183 xref: KEGG:D00039 xref: KNApSAcK:C00001398 xref: MetaCyc:VAL xref: PDBeChem:VAL xref: PMID:14608070 {source="Europe PMC"} xref: PMID:17670823 {source="Europe PMC"} xref: PMID:21706252 {source="Europe PMC"} xref: PMID:22138982 {source="Europe PMC"} xref: PMID:22287678 {source="Europe PMC"} xref: PMID:22585822 {source="Europe PMC"} xref: Reaxys:1721136 {source="Reaxys"} xref: Wikipedia:L-valine is_a: CHEBI:26463 ! pyruvate family amino acid is_a: CHEBI:27266 ! valine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32851 ! L-valinate relationship: is_conjugate_base_of CHEBI:32852 ! L-valinium relationship: is_enantiomer_of CHEBI:27477 ! D-valine relationship: is_tautomer_of CHEBI:57762 ! L-valine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16449 name: alanine namespace: chebi_ontology alt_id: CHEBI:13748 alt_id: CHEBI:22277 alt_id: CHEBI:2539 def: "An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2." [] subset: 3_STAR synonym: "2-Aminopropanoic acid" RELATED [KEGG_COMPOUND] synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "A" RELATED [ChEBI] synonym: "ALA" RELATED [ChEBI] synonym: "Alanin" RELATED [ChEBI] synonym: "alanina" RELATED [ChEBI] synonym: "Alanine" EXACT [KEGG_COMPOUND] synonym: "alanine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:635807 {source="Beilstein"} xref: CAS:302-72-7 {source="ChemIDplus"} xref: CAS:302-72-7 {source="NIST Chemistry WebBook"} xref: CAS:302-72-7 {source="KEGG COMPOUND"} xref: Drug_Central:4306 {source="DrugCentral"} xref: Gmelin:2449 {source="Gmelin"} xref: KEGG:C01401 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:635807 {source="Reaxys"} xref: Wikipedia:Alanine is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:32440 ! alaninium relationship: is_tautomer_of CHEBI:66916 ! alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)C(O)=O" xsd:string [Term] id: CHEBI:16454 name: pantothenate namespace: chebi_ontology alt_id: CHEBI:14739 alt_id: CHEBI:25846 def: "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI] synonym: "pantothenate" EXACT [UniProt] xref: PMID:21463532 {source="Europe PMC"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:7916 ! pantothenic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHOKWGTUZJEAQD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "218.22700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.10340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" xsd:string [Term] id: CHEBI:16460 name: polyprenol phosphate namespace: chebi_ontology alt_id: CHEBI:14862 alt_id: CHEBI:26202 alt_id: CHEBI:8319 def: "A prenol phosphate resulting from the formal condensation of the terminal allylic hydroxy group of a polyprenol with 1 mol eq. of phosphoric acid." [] subset: 3_STAR synonym: "polyprenol phosphates" RELATED [ChEBI] synonym: "Polyprenyl phosphate" RELATED [KEGG_COMPOUND] xref: KEGG:C01048 is_a: CHEBI:26250 ! prenol phosphate is_a: CHEBI:26875 ! terpenyl phosphate relationship: has_functional_parent CHEBI:26199 ! polyprenol relationship: is_conjugate_acid_of CHEBI:157763 ! polyprenol phosphate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8)n.C5H11O4P" xsd:string [Term] id: CHEBI:16467 name: L-arginine namespace: chebi_ontology alt_id: CHEBI:13077 alt_id: CHEBI:21235 alt_id: CHEBI:42927 alt_id: CHEBI:6185 def: "An L-alpha-amino acid that is the L-isomer of arginine." [] subset: 3_STAR synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI] synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Arg" RELATED [DrugBank] synonym: "arginine" RELATED INN [KEGG_DRUG] synonym: "L-(+)-arginine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Arg" RELATED [DrugBank] synonym: "L-Arginin" RELATED [ChEBI] synonym: "L-Arginine" EXACT [KEGG_COMPOUND] synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC] synonym: "R" RELATED [MetaCyc] xref: Beilstein:1725413 {source="ChemIDplus"} xref: CAS:74-79-3 {source="KEGG COMPOUND"} xref: CAS:74-79-3 {source="NIST Chemistry WebBook"} xref: CAS:74-79-3 {source="ChemIDplus"} xref: Drug_Central:1549 {source="DrugCentral"} xref: DrugBank:DB00125 xref: ECMDB:ECMDB00517 xref: Gmelin:83283 {source="Gmelin"} xref: HMDB:HMDB0000517 xref: KEGG:C00062 xref: KEGG:D02982 xref: KNApSAcK:C00001340 xref: MetaCyc:ARG xref: PDBeChem:ARG xref: PDBeChem:GND xref: PMID:10848923 {source="Europe PMC"} xref: PMID:11139824 {source="Europe PMC"} xref: PMID:11300497 {source="Europe PMC"} xref: PMID:11898853 {source="Europe PMC"} xref: PMID:12812828 {source="Europe PMC"} xref: PMID:15016745 {source="Europe PMC"} xref: PMID:15465805 {source="Europe PMC"} xref: PMID:16056256 {source="Europe PMC"} xref: PMID:16416365 {source="Europe PMC"} xref: PMID:17168727 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:19030957 {source="Europe PMC"} xref: PMID:21600268 {source="Europe PMC"} xref: PMID:21814794 {source="Europe PMC"} xref: PMID:22179117 {source="Europe PMC"} xref: PMID:22243793 {source="Europe PMC"} xref: PMID:22251130 {source="Europe PMC"} xref: PMID:22361732 {source="Europe PMC"} xref: PMID:22425811 {source="Europe PMC"} xref: PMID:22428068 {source="Europe PMC"} xref: PMID:22439203 {source="Europe PMC"} xref: PMID:22553931 {source="Europe PMC"} xref: PMID:22619480 {source="Europe PMC"} xref: PMID:22626826 {source="Europe PMC"} xref: PMID:22652429 {source="Europe PMC"} xref: PMID:22667467 {source="Europe PMC"} xref: PMID:22709481 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:1725413 {source="Reaxys"} xref: Wikipedia:L-arginine xref: YMDB:YMDB00592 is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:29016 ! arginine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:32681 ! L-argininate relationship: is_conjugate_base_of CHEBI:32682 ! L-argininium(1+) relationship: is_enantiomer_of CHEBI:15816 ! D-arginine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.11168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCCNC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI:16480 name: nitric oxide namespace: chebi_ontology alt_id: CHEBI:14657 alt_id: CHEBI:25546 alt_id: CHEBI:44452 alt_id: CHEBI:7583 def: "A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom." [] subset: 3_STAR synonym: "(.)NO" RELATED [ChEBI] synonym: "(NO)(.)" RELATED [IUPAC] synonym: "[NO]" RELATED [MolBase] synonym: "EDRF" RELATED [ChEBI] synonym: "endothelium-derived relaxing factor" RELATED [ChEBI] synonym: "mononitrogen monoxide" RELATED [ChemIDplus] synonym: "monoxido de nitrogeno" RELATED [ChEBI] synonym: "monoxyde d'azote" RELATED [ChEBI] synonym: "Nitric oxide" EXACT [KEGG_COMPOUND] synonym: "nitric oxide" EXACT [UniProt] synonym: "nitrogen monooxide" RELATED [IUPAC] synonym: "Nitrogen monoxide" RELATED [KEGG_COMPOUND] synonym: "nitrogen monoxide" RELATED [IUPAC] synonym: "nitrosyl" RELATED [IUPAC] synonym: "NO" RELATED [KEGG_COMPOUND] synonym: "NO(.)" RELATED [IUPAC] synonym: "oxido de nitrogeno(II)" RELATED [ChEBI] synonym: "oxido nitrico" RELATED [ChEBI] synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC] synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC] synonym: "oxyde azotique" RELATED [ChEBI] synonym: "oxyde nitrique" RELATED [ChEBI] synonym: "Stickstoff(II)-oxid" RELATED [ChEBI] synonym: "Stickstoffmonoxid" RELATED [ChEBI] xref: CAS:10102-43-9 {source="KEGG COMPOUND"} xref: CAS:10102-43-9 {source="NIST Chemistry WebBook"} xref: CAS:10102-43-9 {source="ChemIDplus"} xref: DrugBank:DB00435 xref: Gmelin:451 {source="Gmelin"} xref: KEGG:C00533 xref: KEGG:D00074 xref: MolBase:943 xref: PDBeChem:NO xref: Reaxys:3587257 {source="Reaxys"} xref: Wikipedia:Nitric_oxide is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:62764 ! reactive nitrogen species relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/NO/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWUXSHHQAYIFBG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.00614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N]=O" xsd:string [Term] id: CHEBI:16482 name: naphthalene namespace: chebi_ontology alt_id: CHEBI:14638 alt_id: CHEBI:25469 alt_id: CHEBI:44619 alt_id: CHEBI:7472 def: "An aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia." [] subset: 3_STAR synonym: "naftaleno" RELATED [ChEBI] synonym: "naftalina" RELATED [ChEBI] synonym: "naphtalene" RELATED [ChEBI] synonym: "naphtaline" RELATED [ChEBI] synonym: "Naphthalen" RELATED [ChEBI] synonym: "NAPHTHALENE" EXACT [PDBeChem] synonym: "Naphthalene" EXACT [KEGG_COMPOUND] synonym: "naphthalene" EXACT [UniProt] synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "Naphthalin" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1421310 {source="Beilstein"} xref: CAS:91-20-3 {source="ChemIDplus"} xref: CAS:91-20-3 {source="KEGG COMPOUND"} xref: CAS:91-20-3 {source="NIST Chemistry WebBook"} xref: Gmelin:3347 {source="Gmelin"} xref: HMDB:HMDB0029751 xref: KEGG:C00829 xref: KNApSAcK:C00001259 xref: MetaCyc:NAPHTHALENE xref: PDBeChem:NPY xref: PMID:10814889 {source="Europe PMC"} xref: PMID:11202734 {source="Europe PMC"} xref: PMID:16220979 {source="Europe PMC"} xref: PMID:16699520 {source="Europe PMC"} xref: PMID:17850896 {source="Europe PMC"} xref: PMID:26875834 {source="Europe PMC"} xref: PMID:26895256 {source="Europe PMC"} xref: PMID:27439360 {source="Europe PMC"} xref: PPDB:1312 xref: Reaxys:1421310 {source="Reaxys"} xref: UM-BBD_compID:c0333 {source="UM-BBD"} xref: Wikipedia:Naphthalene is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35426 ! ortho-fused bicyclic arene relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:68494 ! apoptosis inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFWIBTONFRDIAS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.17052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2ccccc2c1" xsd:string [Term] id: CHEBI:16497 name: dGTP namespace: chebi_ontology alt_id: CHEBI:10497 alt_id: CHEBI:14076 alt_id: CHEBI:19247 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase." [] subset: 3_STAR synonym: "2'-deoxy-GTP" RELATED [ChEBI] synonym: "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "2'-deoxyguanosine triphosphate" RELATED [ChEBI] synonym: "deoxy-GTP" RELATED [HMDB] synonym: "deoxyguanosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "deoxyguanosine triphosphate" RELATED [KEGG_COMPOUND] synonym: "dGTP" EXACT [KEGG_COMPOUND] xref: CAS:2564-35-4 {source="ChemIDplus"} xref: Chemspider:58613 xref: DrugBank:DB02181 xref: ECMDB:ECMDB01440 xref: FooDB:FDB022623 xref: HMDB:HMDB0001440 xref: KEGG:C00286 xref: KNApSAcK:C00019346 xref: PDBeChem:DGT xref: PMID:11096070 {source="Europe PMC"} xref: PMID:15708794 {source="Europe PMC"} xref: PMID:17354649 {source="Europe PMC"} xref: PMID:22844265 {source="Europe PMC"} xref: PMID:24141705 {source="Europe PMC"} xref: PMID:28373271 {source="Europe PMC"} xref: PMID:31019074 {source="Europe PMC"} xref: PMID:32402273 {source="Europe PMC"} xref: PMID:33405358 {source="Europe PMC"} xref: PMID:6783298 {source="Europe PMC"} xref: PMID:7929110 {source="Europe PMC"} xref: Reaxys:73481 {source="Reaxys"} xref: Wikipedia:Deoxyguanosine_triphosphate xref: YMDB:YMDB00744 is_a: CHEBI:23625 ! deoxyguanosine phosphate is_a: CHEBI:37042 ! purine 2'-deoxyribonucleoside 5'-triphosphate is_a: CHEBI:63573 ! guanyl deoxyribonucleotide relationship: has_role CHEBI:140602 ! Arabidopsis thaliana metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57794 ! dGTP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N5O13P3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HAAZLUGHYHWQIW-KVQBGUIXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "507.181" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "506.99575" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1" xsd:string [Term] id: CHEBI:16516 name: 2'-deoxyribonucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:11397 alt_id: CHEBI:19258 alt_id: CHEBI:839 subset: 3_STAR synonym: "2'-Deoxyribonucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "2'-deoxyribonucleoside triphosphates" RELATED [ChEBI] xref: KEGG:C04283 is_a: CHEBI:17326 ! nucleoside triphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O12P3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "357.063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "356.95416" xsd:string [Term] id: CHEBI:16521 name: lanosterol namespace: chebi_ontology alt_id: CHEBI:14500 alt_id: CHEBI:25011 alt_id: CHEBI:43584 alt_id: CHEBI:6374 def: "A tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived." [] subset: 3_STAR synonym: "(3beta)-lanosta-8,24-dien-3-ol" RELATED [ChemIDplus] synonym: "(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus] synonym: "4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG_COMPOUND] synonym: "lanosta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Lanosterin" RELATED [HMDB] synonym: "LANOSTEROL" EXACT [PDBeChem] synonym: "Lanosterol" EXACT [KEGG_COMPOUND] synonym: "lanosterol" EXACT [UniProt] xref: Beilstein:2226449 {source="ChemIDplus"} xref: CAS:79-63-0 {source="ChemIDplus"} xref: CAS:79-63-0 {source="KEGG COMPOUND"} xref: DrugBank:DB03696 xref: HMDB:HMDB0001251 xref: KEGG:C01724 xref: KNApSAcK:C00003657 xref: LIPID_MAPS_instance:LMST01010017 {source="LIPID MAPS"} xref: MetaCyc:LANOSTEROL xref: PDBeChem:LAN xref: PMID:14660793 {source="Europe PMC"} xref: PMID:16445886 {source="Europe PMC"} xref: PMID:21818119 {source="Europe PMC"} xref: PMID:21838962 {source="Europe PMC"} xref: PMID:22824432 {source="Europe PMC"} xref: PMID:22933236 {source="Europe PMC"} xref: PMID:22988818 {source="Europe PMC"} xref: PMID:24525128 {source="Europe PMC"} xref: PMID:26069216 {source="Europe PMC"} xref: PMID:26200341 {source="Europe PMC"} xref: Reaxys:2226449 {source="Reaxys"} xref: Wikipedia:Lanosterol is_a: CHEBI:138029 ! 14alpha-methyl steroid is_a: CHEBI:26893 ! tetracyclic triterpenoid is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20265 ! lanostane relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H50O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CAHGCLMLTWQZNJ-BQNIITSRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "426.729" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "426.38617" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C" xsd:string [Term] id: CHEBI:16523 name: D-serine namespace: chebi_ontology alt_id: CHEBI:13019 alt_id: CHEBI:143888 alt_id: CHEBI:21090 alt_id: CHEBI:42262 alt_id: CHEBI:4245 def: "The R-enantiomer of serine." [] subset: 3_STAR synonym: "(2R)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "(R)-2-Amino-3-hydroxy-propionic acid" RELATED [ChEMBL] synonym: "(R)-2-amino-3-hydroxypropanoic acid" RELATED [ChEBI] synonym: "D-Serin" RELATED [ChEBI] synonym: "D-SERINE" EXACT [PDBeChem] synonym: "D-Serine" EXACT [KEGG_COMPOUND] synonym: "D-serine" EXACT IUPAC_NAME [IUPAC] synonym: "DSN" RELATED [PDBeChem] xref: Beilstein:1721403 {source="Beilstein"} xref: CAS:312-84-5 {source="ChemIDplus"} xref: CAS:312-84-5 {source="NIST Chemistry WebBook"} xref: CAS:312-84-5 {source="KEGG COMPOUND"} xref: DrugBank:DB03929 xref: ECMDB:ECMDB03406 xref: Gmelin:1041392 {source="Gmelin"} xref: HMDB:HMDB0003406 xref: KEGG:C00740 xref: MetaCyc:D-SERINE xref: PDBeChem:DSN xref: PMID:11864625 {source="Europe PMC"} xref: PMID:12850593 {source="Europe PMC"} xref: PMID:19212759 {source="Europe PMC"} xref: PMID:19217074 {source="Europe PMC"} xref: PMID:21295046 {source="Europe PMC"} xref: PMID:21914633 {source="Europe PMC"} xref: PMID:21956571 {source="Europe PMC"} xref: PMID:22117694 {source="Europe PMC"} xref: PMID:22128843 {source="Europe PMC"} xref: PMID:22266400 {source="Europe PMC"} xref: PMID:22280157 {source="Europe PMC"} xref: PMID:22362148 {source="Europe PMC"} xref: PMID:22369458 {source="Europe PMC"} xref: PMID:22445805 {source="Europe PMC"} xref: PMID:22465696 {source="Europe PMC"} xref: PMID:22486999 {source="Europe PMC"} xref: Reaxys:1721403 {source="Reaxys"} xref: YMDB:YMDB00284 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:17822 ! serine relationship: has_role CHEBI:64571 ! NMDA receptor agonist relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32840 ! D-serinate relationship: is_conjugate_base_of CHEBI:32841 ! D-serinium relationship: is_enantiomer_of CHEBI:17115 ! L-serine relationship: is_tautomer_of CHEBI:35247 ! D-serine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.09262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CO)C(O)=O" xsd:string [Term] id: CHEBI:16541 name: protein polypeptide chain namespace: chebi_ontology alt_id: CHEBI:8526 def: "A naturally occurring polypeptide synthesized at the ribosome." [] subset: 3_STAR synonym: "a protein" RELATED [UniProt] synonym: "polypeptide chain" RELATED [ChEBI] synonym: "Protein" RELATED [KEGG_COMPOUND] synonym: "protein polypeptide chains" RELATED [ChEBI] xref: KEGG:C00017 is_a: CHEBI:15841 ! polypeptide relationship: has_part CHEBI:33700 ! proteinogenic amino-acid residue [Term] id: CHEBI:16551 name: alpha,alpha-trehalose namespace: chebi_ontology alt_id: CHEBI:10202 alt_id: CHEBI:12281 alt_id: CHEBI:12284 alt_id: CHEBI:12287 alt_id: CHEBI:15251 alt_id: CHEBI:22365 alt_id: CHEBI:46211 def: "A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon." [] subset: 3_STAR synonym: "(Glc)2" RELATED [KEGG_GLYCAN] synonym: "alpha,alpha'-Trehalose" RELATED [KEGG_COMPOUND] synonym: "alpha,alpha-Trehalose" EXACT [KEGG_COMPOUND] synonym: "alpha,alpha-trehalose" EXACT [UniProt] synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" RELATED [JCBN] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-D-Trehalose" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-trehalose" RELATED [NIST_Chemistry_WebBook] synonym: "D-(+)-trehalose" RELATED [NIST_Chemistry_WebBook] synonym: "ergot sugar" RELATED [NIST_Chemistry_WebBook] synonym: "mycose" RELATED [NIST_Chemistry_WebBook] synonym: "TREHALOSE" RELATED [PDBeChem] synonym: "Trehalose" RELATED [KEGG_COMPOUND] xref: Beilstein:1292766 {source="Beilstein"} xref: CAS:99-20-7 {source="KEGG COMPOUND"} xref: CAS:99-20-7 {source="ChemIDplus"} xref: CAS:99-20-7 {source="NIST Chemistry WebBook"} xref: Gmelin:2145829 {source="Gmelin"} xref: HMDB:HMDB0000975 xref: KEGG:C01083 xref: KEGG:G00293 xref: KNApSAcK:C00001152 xref: LINCS:LSM-37121 xref: MetaCyc:TREHALOSE xref: PDBeChem:TRE xref: PMID:17439666 {source="Europe PMC"} xref: PMID:20477758 {source="Europe PMC"} xref: Reaxys:1292766 {source="Reaxys"} xref: Wikipedia:Trehalose is_a: CHEBI:27082 ! trehalose relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDTRYLNUVZCQOY-LIZSDCNHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:16566 name: sphinganine namespace: chebi_ontology alt_id: CHEBI:15099 alt_id: CHEBI:26736 alt_id: CHEBI:26737 alt_id: CHEBI:549953 alt_id: CHEBI:9221 def: "A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration." [] subset: 3_STAR synonym: "(2S,3R)-2-amino-1,3-octadecanediol" RELATED [ChemIDplus] synonym: "(2S,3R)-2-aminooctadecane-1,3-diol" RELATED [JCBN] synonym: "(R-(R*,S*))-2-aminooctadecane-1,3-diol" RELATED [ChemIDplus] synonym: "2-Amino-1,3-dihydroxyoctadecane" RELATED [KEGG_COMPOUND] synonym: "C18-dihydrosphingosine" RELATED [ChemIDplus] synonym: "C18-sphinganine" RELATED [ChEBI] synonym: "D-erythro-1,3-dihydroxy-2-aminooctadecane" RELATED [ChemIDplus] synonym: "D-erythro-2-amino-1,3-octadecanediol" RELATED [ChemIDplus] synonym: "D-erythro-C18-dihydrosphingosine" RELATED [ChemIDplus] synonym: "d18:0" RELATED [ChEBI] synonym: "Dihydrosphingosine" RELATED [KEGG_COMPOUND] synonym: "octadecasphinganine" RELATED [ChemIDplus] synonym: "Safingol" RELATED [ChemIDplus] synonym: "Sphinganine" EXACT [KEGG_COMPOUND] synonym: "sphinganine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1724230 {source="Beilstein"} xref: CAS:764-22-7 {source="ChemIDplus"} xref: CAS:764-22-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000269 xref: KEGG:C00836 xref: KNApSAcK:C00007540 xref: LIPID_MAPS_instance:LMSP01020001 {source="LIPID MAPS"} xref: MetaCyc:CPD-13612 xref: PMID:17085324 {source="Europe PMC"} xref: PMID:1817037 {source="Europe PMC"} xref: PMID:7654391 {source="Europe PMC"} xref: PMID:7819132 {source="Europe PMC"} xref: Reaxys:1724230 {source="Reaxys"} is_a: CHEBI:46968 ! 2-aminooctadecane-1,3-diol relationship: has_role CHEBI:37700 ! EC 2.7.11.13 (protein kinase C) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:57817 ! sphinganine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H39NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OTKJDMGTUTTYMP-ZWKOTPCHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "301.50780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "301.29808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" xsd:string [Term] id: CHEBI:16605 name: allyl alcohol namespace: chebi_ontology alt_id: CHEBI:13763 alt_id: CHEBI:19765 alt_id: CHEBI:2604 def: "A propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds." [] subset: 3_STAR synonym: "2-Propen-1-ol" RELATED [KEGG_COMPOUND] synonym: "2-Propenol" RELATED [ChemIDplus] synonym: "2-Propenyl alcohol" RELATED [ChemIDplus] synonym: "3-Hydroxypropene" RELATED [ChemIDplus] synonym: "Allyl alcohol" EXACT [KEGG_COMPOUND] synonym: "allyl alcohol" EXACT [UniProt] synonym: "prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Vinyl carbinol" RELATED [ChemIDplus] synonym: "Vinylcarbinol" RELATED [ChemIDplus] xref: CAS:107-18-6 {source="ChemIDplus"} xref: CAS:107-18-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031652 xref: KEGG:C02001 xref: MetaCyc:ALLYL-ALCOHOL xref: PMID:18383315 {source="Europe PMC"} xref: PMID:24594943 {source="Europe PMC"} xref: PPDB:2698 xref: Reaxys:605307 {source="Reaxys"} xref: Wikipedia:Allyl_alcohol is_a: CHEBI:134394 ! primary allylic alcohol is_a: CHEBI:26300 ! propenol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XXROGKLTLUQVRX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.07914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC=C" xsd:string [Term] id: CHEBI:16610 name: spermidine namespace: chebi_ontology alt_id: CHEBI:15095 alt_id: CHEBI:15097 alt_id: CHEBI:26732 alt_id: CHEBI:26733 alt_id: CHEBI:45647 alt_id: CHEBI:9218 def: "A triamine that is the 1,5,10-triaza derivative of decane." [] subset: 3_STAR synonym: "1,5,10-triazadecane" RELATED [ChemIDplus] synonym: "4-azaoctamethylenediamine" RELATED [ChemIDplus] synonym: "4-azaoctane-1,8-diamine" RELATED [IUBMB] synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" RELATED [KEGG_COMPOUND] synonym: "N-(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "Spermidin" RELATED [ChEBI] synonym: "SPERMIDINE" EXACT [PDBeChem] synonym: "Spermidine" EXACT [KEGG_COMPOUND] xref: Beilstein:1698591 {source="ChemIDplus"} xref: CAS:124-20-9 {source="ChemIDplus"} xref: CAS:124-20-9 {source="KEGG COMPOUND"} xref: DrugBank:DB03566 xref: Gmelin:454510 {source="Gmelin"} xref: HMDB:HMDB0001257 xref: KEGG:C00315 xref: KNApSAcK:C00001431 xref: LINCS:LSM-37075 xref: MetaCyc:SPERMIDINE xref: PDBeChem:SPD xref: PMID:1176793 {source="Europe PMC"} xref: PMID:19801973 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:30306826 {source="Europe PMC"} xref: PMID:516181 {source="Europe PMC"} xref: PMID:6156039 {source="Europe PMC"} xref: PMID:7350997 {source="Europe PMC"} xref: Reaxys:1698591 {source="Reaxys"} xref: Wikipedia:Spermidine is_a: CHEBI:38751 ! triamine is_a: CHEBI:39474 ! polyazaalkane relationship: has_role CHEBI:138880 ! autophagy inducer relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:57834 ! spermidine(3+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H19N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ATHGHQPFGPMSJY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.24598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.15790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCCNCCCN" xsd:string [Term] id: CHEBI:16618 name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate namespace: chebi_ontology alt_id: CHEBI:11284 alt_id: CHEBI:14807 alt_id: CHEBI:26039 alt_id: CHEBI:8136 subset: 3_STAR synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)" RELATED [KEGG_COMPOUND] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" EXACT [KEGG_COMPOUND] synonym: "Phosphatidylinositol-3,4,5-trisphosphate" RELATED [KEGG_COMPOUND] synonym: "PIP3" RELATED [ChEBI] synonym: "PtsIns(3,4,5)P3" RELATED [JCBN] synonym: "PtsIns-3,4,5-P3" RELATED [JCBN] xref: KEGG:C05981 xref: MetaCyc:PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE is_a: CHEBI:60169 ! phosphatidylinositol trisphosphate relationship: has_functional_parent CHEBI:16749 ! 1-phosphatidyl-1D-myo-inositol relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:83243 ! 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)(7-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H20O22P4R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "628.15830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "627.93967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC([*])=O)(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]1O)OC([*])=O" xsd:string [Term] id: CHEBI:16632 name: vanillate namespace: chebi_ontology alt_id: CHEBI:15301 alt_id: CHEBI:27277 alt_id: CHEBI:46315 def: "A methoxybenzoate that is the conjugate base of vanillic acid." [] subset: 3_STAR synonym: "4-HYDROXY-3-METHOXYBENZOATE" RELATED [PDBeChem] synonym: "4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxy-3-methoxybenzoate" RELATED [UniProt] xref: Beilstein:6504377 {source="Beilstein"} xref: DrugBank:DB08711 xref: KEGG:C06672 xref: PDBeChem:VNL xref: Reaxys:6504377 {source="Reaxys"} xref: UM-BBD_compID:c0194 {source="UM-BBD"} is_a: CHEBI:25236 ! methoxybenzoate is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:30816 ! vanillic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WKOLLVMJNQIZCI-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.13878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1O)C([O-])=O" xsd:string [Term] id: CHEBI:16634 name: raffinose namespace: chebi_ontology alt_id: CHEBI:15015 alt_id: CHEBI:26521 alt_id: CHEBI:49843 alt_id: CHEBI:8771 def: "A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively." [] subset: 3_STAR synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Gossypose" RELATED [KEGG_COMPOUND] synonym: "Melitose" RELATED [KEGG_COMPOUND] synonym: "Melitriose" RELATED [KEGG_COMPOUND] synonym: "Raffinose" EXACT [KEGG_COMPOUND] synonym: "raffinose" EXACT [UniProt] synonym: "rafinose" RELATED [ChEBI] synonym: "raflinose" RELATED [ChEBI] xref: CAS:512-69-6 {source="ChemIDplus"} xref: CAS:512-69-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003213 xref: KEGG:C00492 xref: KEGG:G00249 xref: KNApSAcK:C00001145 xref: MetaCyc:CPD-1099 xref: PDBeChem:RAF xref: PMID:23317449 {source="Europe PMC"} xref: PMID:23879777 {source="Europe PMC"} xref: PMID:23882273 {source="Europe PMC"} xref: PMID:24001862 {source="Europe PMC"} xref: PMID:24354450 {source="Europe PMC"} xref: PMID:24360500 {source="Europe PMC"} xref: Reaxys:99543 {source="Reaxys"} xref: Wikipedia:Raffinose is_a: CHEBI:27150 ! trisaccharide is_a: CHEBI:74961 ! raffinose family oligosaccharide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H32O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUPFEKGTMRGPLJ-ZQSKZDJDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "504.43710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "504.16903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:16643 name: L-methionine namespace: chebi_ontology alt_id: CHEBI:13141 alt_id: CHEBI:21360 alt_id: CHEBI:43990 alt_id: CHEBI:6271 def: "The L-enantiomer of methionine." [] subset: 3_STAR synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "(S)-2-amino-4-(methylthio)butanoic acid" RELATED [ChemIDplus] synonym: "(S)-2-amino-4-(methylthio)butyric acid" RELATED [ChemIDplus] synonym: "(S)-methionine" RELATED [ChEBI] synonym: "L-(-)-methionine" RELATED [NIST_Chemistry_WebBook] synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Methionin" RELATED [ChEBI] synonym: "L-Methionine" EXACT [KEGG_COMPOUND] synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC] synonym: "M" RELATED [ChEBI] synonym: "Met" RELATED [ChEBI] synonym: "METHIONINE" RELATED [PDBeChem] synonym: "Methionine" RELATED [KEGG_COMPOUND] synonym: "Methionine" RELATED [KEGG_DRUG] xref: CAS:63-68-3 {source="ChemIDplus"} xref: CAS:63-68-3 {source="NIST Chemistry WebBook"} xref: CAS:63-68-3 {source="KEGG COMPOUND"} xref: Drug_Central:3347 {source="DrugCentral"} xref: DrugBank:DB00134 xref: ECMDB:ECMDB00696 xref: Gmelin:26935 {source="Gmelin"} xref: HMDB:HMDB0000696 xref: KEGG:C00073 xref: KEGG:D00019 xref: KNApSAcK:C00001379 xref: MetaCyc:MET xref: PDBeChem:MET_LFOH xref: PMID:16575097 {source="Europe PMC"} xref: PMID:21683740 {source="Europe PMC"} xref: PMID:21946918 {source="Europe PMC"} xref: PMID:22200379 {source="Europe PMC"} xref: PMID:22370952 {source="Europe PMC"} xref: PMID:22448874 {source="Europe PMC"} xref: PMID:22517898 {source="Europe PMC"} xref: PMID:24126240 {source="Europe PMC"} xref: PMID:24939187 {source="Europe PMC"} xref: PMID:5764336 {source="Europe PMC"} xref: Reaxys:1722294 {source="Reaxys"} xref: YMDB:YMDB00318 is_a: CHEBI:16811 ! methionine is_a: CHEBI:22658 ! aspartate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:74529 ! antidote to paracetamol poisoning relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32631 ! L-methioninate relationship: is_conjugate_base_of CHEBI:32632 ! L-methioninium relationship: is_enantiomer_of CHEBI:16867 ! D-methionine relationship: is_tautomer_of CHEBI:57844 ! L-methionine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16646 name: carbohydrate namespace: chebi_ontology alt_id: CHEBI:15131 alt_id: CHEBI:23008 alt_id: CHEBI:9318 def: "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates." [] subset: 3_STAR synonym: "a carbohydrate" RELATED [UniProt] synonym: "carbohidrato" RELATED [IUPAC] synonym: "carbohidratos" RELATED [IUPAC] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC] synonym: "glucide" RELATED [ChEBI] synonym: "glucides" RELATED [ChEBI] synonym: "glucido" RELATED [ChEBI] synonym: "glucidos" RELATED [ChEBI] synonym: "hydrates de carbone" RELATED [ChEBI] synonym: "Kohlenhydrat" RELATED [ChEBI] synonym: "Kohlenhydrate" RELATED [ChEBI] synonym: "saccharide" RELATED [IUPAC] synonym: "saccharides" RELATED [IUPAC] synonym: "saccharidum" RELATED [ChEBI] xref: Wikipedia:Carbohydrate is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives [Term] id: CHEBI:16670 name: peptide namespace: chebi_ontology alt_id: CHEBI:14753 alt_id: CHEBI:25906 alt_id: CHEBI:7990 def: "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc." [] subset: 3_STAR synonym: "Peptid" RELATED [ChEBI] synonym: "Peptide" EXACT [KEGG_COMPOUND] synonym: "peptides" EXACT IUPAC_NAME [IUPAC] synonym: "peptido" RELATED [ChEBI] synonym: "peptidos" RELATED [ChEBI] xref: KEGG:C00012 is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:50047 ! organic amino compound relationship: has_part CHEBI:33708 ! amino-acid residue relationship: is_tautomer_of CHEBI:60466 ! peptide zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C2H2NOR)nC2H3NOR" xsd:string [Term] id: CHEBI:16680 name: S-adenosyl-L-homocysteine namespace: chebi_ontology alt_id: CHEBI:12741 alt_id: CHEBI:12759 alt_id: CHEBI:12761 alt_id: CHEBI:22034 alt_id: CHEBI:45495 alt_id: CHEBI:8945 def: "An organic sulfide that is the S-adenosyl derivative of L-homocysteine." [] subset: 3_STAR synonym: "(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid" RELATED [PDBeChem] synonym: "2-S-adenosyl-L-homocysteine" RELATED [HMDB] synonym: "Adenosyl-L-homocysteine" RELATED [HMDB] synonym: "adenosylhomocysteine" RELATED [MetaCyc] synonym: "AdoHcy" RELATED [ChEBI] synonym: "S-(5'-adenosyl)-L-homocysteine" RELATED [HMDB] synonym: "S-(5'-adenosyl)-L-homocysteine" RELATED [ChEBI] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC] synonym: "S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine" RELATED [IUPAC] synonym: "S-ADENOSYL-L-HOMOCYSTEINE" EXACT [PDBeChem] synonym: "S-Adenosyl-L-homocysteine" EXACT [KEGG_COMPOUND] synonym: "S-Adenosylhomocysteine" RELATED [KEGG_COMPOUND] synonym: "SAH" RELATED [MetaCyc] xref: Beilstein:99188 {source="Beilstein"} xref: CAS:979-92-0 {source="KEGG COMPOUND"} xref: CAS:979-92-0 {source="ChemIDplus"} xref: DrugBank:DB01752 xref: Gmelin:692100 {source="Gmelin"} xref: HMDB:HMDB0000939 xref: KEGG:C00021 xref: KNApSAcK:C00007230 xref: MetaCyc:ADENOSYL-HOMO-CYS xref: PDBeChem:SAH xref: PMID:11700066 {source="Europe PMC"} xref: PMID:11746687 {source="Europe PMC"} xref: PMID:11961214 {source="Europe PMC"} xref: PMID:11997462 {source="Europe PMC"} xref: PMID:12767735 {source="Europe PMC"} xref: PMID:15026045 {source="Europe PMC"} xref: PMID:15057524 {source="Europe PMC"} xref: PMID:15542683 {source="Europe PMC"} xref: PMID:15645450 {source="Europe PMC"} xref: PMID:16109423 {source="Europe PMC"} xref: PMID:16197293 {source="Europe PMC"} xref: PMID:16197315 {source="Europe PMC"} xref: PMID:16253211 {source="Europe PMC"} xref: PMID:16423634 {source="Europe PMC"} xref: PMID:16519522 {source="Europe PMC"} xref: PMID:17044778 {source="Europe PMC"} xref: PMID:17172447 {source="Europe PMC"} xref: PMID:17300772 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17726531 {source="Europe PMC"} xref: PMID:18976670 {source="Europe PMC"} xref: PMID:19249293 {source="Europe PMC"} xref: PMID:19357721 {source="Europe PMC"} xref: PMID:21837278 {source="Europe PMC"} xref: PMID:22225784 {source="Europe PMC"} xref: PMID:22455498 {source="Europe PMC"} xref: PMID:24145794 {source="Europe PMC"} xref: Reaxys:99188 {source="Reaxys"} xref: Wikipedia:S-Adenosyl-L-homocysteine is_a: CHEBI:136505 ! homocysteine derivative is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:22260 ! adenosines is_a: CHEBI:24610 ! homocysteines relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:53000 ! epitope relationship: has_role CHEBI:65064 ! EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor relationship: has_role CHEBI:65065 ! EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:67009 ! S-adenosyl-L-homocysteinate relationship: is_tautomer_of CHEBI:57856 ! S-adenosyl-L-homocysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H20N6O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZJUKTBDSGOFHSH-WFMPWKQPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "384.41204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "384.12159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O" xsd:string [Term] id: CHEBI:166831 name: copper chelator namespace: chebi_ontology def: "A chelator that is any compound containing a ligand (typically organic) which is able to form a bond to a central copper atom at two or more points." [] subset: 3_STAR synonym: "copper chelate" RELATED [ChEBI] synonym: "copper chelating agent" RELATED [ChEBI] synonym: "copper chelating agents" RELATED [ChEBI] synonym: "copper chelator" EXACT [ChEBI] synonym: "copper chelators" RELATED [ChEBI] xref: PMID:24934357 {source="Europe PMC"} xref: PMID:29710396 {source="Europe PMC"} is_a: CHEBI:38161 ! chelator [Term] id: CHEBI:166902 name: noradrenaline(1+) namespace: chebi_ontology subset: 2_STAR synonym: "noradrenaline" RELATED [UniProt] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:33569 ! noradrenaline property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SFLSHLFXELFNJZ-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.08117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=CC(=C1O)O)C(C[NH3+])O" xsd:string [Term] id: CHEBI:16695 name: uridine 5'-monophosphate namespace: chebi_ontology alt_id: CHEBI:13508 alt_id: CHEBI:13509 alt_id: CHEBI:27231 alt_id: CHEBI:46362 alt_id: CHEBI:46381 alt_id: CHEBI:46382 alt_id: CHEBI:47721 alt_id: CHEBI:9849 def: "A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase." [] subset: 3_STAR synonym: "5'-UMP" RELATED [ChemIDplus] synonym: "5'-uridylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5'Uridylic acid" RELATED [KEGG_COMPOUND] synonym: "pU" RELATED [CBN] synonym: "pU" RELATED [ChEBI] synonym: "UMP" RELATED [KEGG_COMPOUND] synonym: "uridine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus] synonym: "Uridine 5'-monophosphate" EXACT [KEGG_COMPOUND] synonym: "uridine 5'-phosphate" RELATED [ChemIDplus] synonym: "uridine 5'-phosphoric acid" RELATED [ChemIDplus] synonym: "Uridine monophosphate" RELATED [KEGG_COMPOUND] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem] synonym: "uridylate" RELATED [ChEBI] synonym: "Uridylic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:47486 {source="Beilstein"} xref: CAS:58-97-9 {source="ChemIDplus"} xref: CAS:58-97-9 {source="KEGG COMPOUND"} xref: DrugBank:DB03685 xref: Gmelin:310455 {source="Gmelin"} xref: HMDB:HMDB0000288 xref: KEGG:C00105 xref: KNApSAcK:C00007311 xref: MetaCyc:UMP xref: PDBeChem:U5PrF10 xref: PDBeChem:UrF10 xref: PMID:22735334 {source="Europe PMC"} xref: PMID:2559771 {source="Europe PMC"} xref: Reaxys:47486 {source="Reaxys"} xref: Wikipedia:Uridine_monophosphate is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57865 ! uridine 5'-monophosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H13N2O9P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DJJCXFVJDGTHFX-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "324.18136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.03587" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:166988 name: glycerophosphoglycerophosphoglycerol namespace: chebi_ontology def: "A glycerophospholipid composed of two molecules of glycerol phosphate covalently linked to a molecule of glycerol, and in which each of the glycerol phosphate moieties may be esterified to one or two fatty acids." [] subset: 2_STAR synonym: "GPGPG" RELATED [SUBMITTER] is_a: CHEBI:37739 ! glycerophospholipid relationship: is_conjugate_acid_of CHEBI:76529 ! glycerophosphoglycerophosphoglycerol(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H18O13P2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "396.179" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "396.02226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*O[C@@H](COP(OCC(COP(OC[C@H](O*)CO*)(O)=O)O)(O)=O)CO*" xsd:string [Term] id: CHEBI:16701 name: nucleoside 5'-phosphate namespace: chebi_ontology alt_id: CHEBI:14674 alt_id: CHEBI:25603 alt_id: CHEBI:7650 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated." [] subset: 3_STAR synonym: "Nucleoside 5'-phosphate" EXACT [KEGG_COMPOUND] synonym: "nucleoside 5'-phosphates" RELATED [ChEBI] xref: KEGG:C01117 is_a: CHEBI:29075 ! mononucleotide relationship: is_conjugate_acid_of CHEBI:57867 ! nucleoside 5'-phosphate dianion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O6PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.09510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "196.01367" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O" xsd:string [Term] id: CHEBI:16708 name: adenine namespace: chebi_ontology alt_id: CHEBI:13733 alt_id: CHEBI:22236 alt_id: CHEBI:2470 alt_id: CHEBI:40579 def: "The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6." [] subset: 3_STAR synonym: "6-Aminopurine" RELATED [KEGG_COMPOUND] synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC] synonym: "A" RELATED [ChEBI] synonym: "Ade" RELATED [CBN] synonym: "Adenin" RELATED [NIST_Chemistry_WebBook] synonym: "ADENINE" EXACT [PDBeChem] synonym: "Adenine" EXACT [KEGG_COMPOUND] synonym: "adenine" EXACT [UniProt] xref: Beilstein:608603 {source="Beilstein"} xref: CAS:73-24-5 {source="KEGG COMPOUND"} xref: CAS:73-24-5 {source="ChemIDplus"} xref: CAS:73-24-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:89 {source="DrugCentral"} xref: DrugBank:DB00173 xref: Gmelin:3903 {source="Gmelin"} xref: HMDB:HMDB0000034 xref: KEGG:C00147 xref: KEGG:D00034 xref: KNApSAcK:C00001490 xref: MetaCyc:ADENINE xref: PDBeChem:ADE xref: PMID:11985597 {source="Europe PMC"} xref: PMID:12829005 {source="Europe PMC"} xref: PMID:12951489 {source="Europe PMC"} xref: PMID:15063338 {source="Europe PMC"} xref: PMID:15715490 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:608603 {source="Reaxys"} xref: Wikipedia:Adenine is_a: CHEBI:20706 ! 6-aminopurines is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H5N5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GFFGJBXGBJISGV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.12690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.05450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2[nH]cnc12" xsd:string [Term] id: CHEBI:16709 name: pyridoxine namespace: chebi_ontology alt_id: CHEBI:14981 alt_id: CHEBI:26429 alt_id: CHEBI:8671 def: "A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid." [] subset: 3_STAR synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine" RELATED [ChemIDplus] synonym: "2-methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine" RELATED [ChemIDplus] synonym: "2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin" RELATED [ChemIDplus] synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [NIST_Chemistry_WebBook] synonym: "2-methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine" RELATED [ChemIDplus] synonym: "2-methyl-4,5-dimethylol-pyridin-3-ol" RELATED [ChEBI] synonym: "3-hydroxy-2-picoline-4,5-dimethanol" RELATED [ChemIDplus] synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [ChEBI] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [NIST_Chemistry_WebBook] synonym: "4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol" RELATED [ChEBI] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [NIST_Chemistry_WebBook] synonym: "piridossina" RELATED [HMDB] synonym: "pyridoxina" RELATED INN [WHO_MedNet] synonym: "pyridoxine" EXACT [UniProt] synonym: "pyridoxine" RELATED INN [WHO_MedNet] synonym: "pyridoxinum" RELATED INN [WHO_MedNet] synonym: "Pyridoxol" RELATED [KEGG_COMPOUND] synonym: "pyridoxolum" RELATED [HMDB] synonym: "vitamin B6" RELATED [NIST_Chemistry_WebBook] xref: AGR:IND607198670 {source="Europe PMC"} xref: Beilstein:139854 {source="Beilstein"} xref: CAS:65-23-6 {source="NIST Chemistry WebBook"} xref: CAS:65-23-6 {source="KEGG COMPOUND"} xref: CAS:65-23-6 {source="ChemIDplus"} xref: Chemspider:1025 xref: Drug_Central:2836 {source="DrugCentral"} xref: DrugBank:DB00165 xref: FooDB:FDB000574 xref: Gmelin:563676 {source="Gmelin"} xref: HMDB:HMDB0000239 xref: KEGG:C00314 xref: KEGG:D08454 xref: KNApSAcK:C00001551 xref: LINCS:LSM-5324 xref: MetaCyc:PYRIDOXINE xref: PDBeChem:UEG xref: PMID:10687314 {source="Europe PMC"} xref: PMID:10894227 {source="Europe PMC"} xref: PMID:11562405 {source="Europe PMC"} xref: PMID:12640345 {source="Europe PMC"} xref: PMID:12768081 {source="Europe PMC"} xref: PMID:13046427 {source="Europe PMC"} xref: PMID:15132238 {source="Europe PMC"} xref: PMID:15369738 {source="Europe PMC"} xref: PMID:15756083 {source="Europe PMC"} xref: PMID:16236150 {source="Europe PMC"} xref: PMID:16277693 {source="Europe PMC"} xref: PMID:16690736 {source="Europe PMC"} xref: PMID:17044573 {source="Europe PMC"} xref: PMID:22932811 {source="Europe PMC"} xref: PMID:24035968 {source="Europe PMC"} xref: PMID:24601602 {source="Europe PMC"} xref: PMID:2580028 {source="Europe PMC"} xref: PMID:27113583 {source="Europe PMC"} xref: PMID:2885064 {source="Europe PMC"} xref: PMID:31093449 {source="Europe PMC"} xref: PMID:32105687 {source="Europe PMC"} xref: PMID:33549283 {source="Europe PMC"} xref: PMID:33665688 {source="Europe PMC"} xref: PMID:3710434 {source="Europe PMC"} xref: PMID:559690 {source="Europe PMC"} xref: PMID:6624427 {source="Europe PMC"} xref: PMID:6801073 {source="Europe PMC"} xref: PMID:9625217 {source="Europe PMC"} xref: Reaxys:139854 {source="Reaxys"} xref: Wikipedia:Pyridoxine is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38196 ! hydroxymethylpyridine relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXNHXLLTXMVWPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(O)C(CO)=C(CO)C=N1" xsd:string [Term] id: CHEBI:16716 name: benzene namespace: chebi_ontology alt_id: CHEBI:13876 alt_id: CHEBI:22703 alt_id: CHEBI:3025 alt_id: CHEBI:41187 def: "A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system." [] subset: 3_STAR synonym: "[6]annulene" RELATED [NIST_Chemistry_WebBook] synonym: "Benzen" RELATED [IUPAC] synonym: "BENZENE" EXACT [PDBeChem] synonym: "Benzene" EXACT [KEGG_COMPOUND] synonym: "benzene" EXACT IUPAC_NAME [IUPAC] synonym: "benzene" EXACT [UniProt] synonym: "benzene" EXACT [ChEBI] synonym: "Benzine" RELATED [UM-BBD] synonym: "Benzol" RELATED [ChemIDplus] synonym: "benzole" RELATED [NIST_Chemistry_WebBook] synonym: "Bicarburet of hydrogen" RELATED [ChemIDplus] synonym: "Coal naphtha" RELATED [ChemIDplus] synonym: "cyclohexatriene" RELATED [UM-BBD] synonym: "Mineral naphtha" RELATED [ChemIDplus] synonym: "Phene" RELATED [ChemIDplus] synonym: "phenyl hydride" RELATED [UM-BBD] synonym: "Pyrobenzol" RELATED [ChemIDplus] synonym: "Pyrobenzole" RELATED [ChemIDplus] xref: Beilstein:969212 {source="Beilstein"} xref: CAS:71-43-2 {source="ChemIDplus"} xref: CAS:71-43-2 {source="NIST Chemistry WebBook"} xref: CAS:71-43-2 {source="KEGG COMPOUND"} xref: Gmelin:1671 {source="Gmelin"} xref: HMDB:HMDB0001505 xref: KEGG:C01407 xref: PDBeChem:BNZ xref: PMID:11684179 {source="Europe PMC"} xref: PMID:11993966 {source="Europe PMC"} xref: PMID:12857942 {source="Europe PMC"} xref: PMID:14677922 {source="Europe PMC"} xref: PMID:15468289 {source="Europe PMC"} xref: PMID:15935818 {source="Europe PMC"} xref: PMID:16161967 {source="Europe PMC"} xref: PMID:17373369 {source="Europe PMC"} xref: PMID:18072742 {source="Europe PMC"} xref: PMID:18407866 {source="Europe PMC"} xref: PMID:18409691 {source="Europe PMC"} xref: PMID:18836923 {source="Europe PMC"} xref: PMID:19228219 {source="Europe PMC"} xref: PMID:21325737 {source="Europe PMC"} xref: PMID:23088855 {source="Europe PMC"} xref: PMID:23222815 {source="Europe PMC"} xref: PMID:23534829 {source="Europe PMC"} xref: PMID:6353911 {source="Europe PMC"} xref: PMID:8124204 {source="Europe PMC"} xref: Reaxys:969212 {source="Reaxys"} xref: UM-BBD_compID:c0142 {source="UM-BBD"} xref: Wikipedia:Benzene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33842 ! aromatic annulene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHOVQNZJYSORNB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.11184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccccc1" xsd:string [Term] id: CHEBI:167164 name: mineral nutrient namespace: chebi_ontology def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body." [] subset: 3_STAR synonym: "mineral nutrient" EXACT [ChEBI] synonym: "mineral nutrients" RELATED [ChEBI] synonym: "nutrient mineral" RELATED [ChEBI] synonym: "nutrient minerals" RELATED [ChEBI] xref: Wikipedia:Mineral_(nutrient) is_a: CHEBI:46662 ! mineral relationship: has_role CHEBI:33284 ! nutrient [Term] id: CHEBI:167183 name: piscicide namespace: chebi_ontology def: "A substance which is poisonous to fish and is primarily used to eliminate dominant species of fish in water." [] subset: 3_STAR synonym: "piscicides" RELATED [ChEBI] xref: Wikipedia:Piscicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:16728 name: 2-acyl-sn-glycero-3-phosphocholine(1+) namespace: chebi_ontology alt_id: CHEBI:11499 alt_id: CHEBI:11844 alt_id: CHEBI:1570 alt_id: CHEBI:17487 alt_id: CHEBI:19437 alt_id: CHEBI:19443 alt_id: CHEBI:20100 alt_id: CHEBI:984 alt_id: CHEBI:989 def: "A 2-acylglycerophosphocholine in which the glycerol moiety has sn stereochemistry and which has an unspecified acyl group attached at the 2-position." [] subset: 3_STAR synonym: "1-Lysolecithin" RELATED [KEGG_COMPOUND] synonym: "1-Lysophosphatidylcholine" RELATED [KEGG_COMPOUND] synonym: "2-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "2-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI] synonym: "2-Acylglycero-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "3-Lysolecithin" RELATED [KEGG_COMPOUND] synonym: "l-alpha-lysophosphatidylcholine" RELATED [ChEBI] synonym: "LPC" RELATED [ChEBI] xref: KEGG:C04233 xref: PMID:15913955 {source="Europe PMC"} is_a: CHEBI:11502 ! 2-acylglycerophosphocholine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57875 ! 2-acyl-sn-glycero-3-phosphocholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.23140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.09774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O" xsd:string [Term] id: CHEBI:16733 name: D-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:12909 alt_id: CHEBI:13625 alt_id: CHEBI:20906 alt_id: CHEBI:4097 subset: 3_STAR synonym: "D-alpha-amino acid" EXACT [ChEBI] synonym: "D-alpha-amino acids" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-amino acids" RELATED [ChEBI] synonym: "D-Amino acid" RELATED [KEGG_COMPOUND] xref: KEGG:C00405 is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: is_conjugate_acid_of CHEBI:60895 ! D-alpha-amino acid anion relationship: is_tautomer_of CHEBI:59871 ! D-alpha-amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H]([*])C(O)=O" xsd:string [Term] id: CHEBI:16749 name: 1-phosphatidyl-1D-myo-inositol namespace: chebi_ontology alt_id: CHEBI:11280 alt_id: CHEBI:11283 alt_id: CHEBI:11291 alt_id: CHEBI:11292 alt_id: CHEBI:19086 alt_id: CHEBI:19088 alt_id: CHEBI:677 alt_id: CHEBI:679 def: "A phosphatidylinositol in which the inositol moiety is the 1D-myo isomer and the phosphatidyl group is located at its position 1." [] subset: 3_STAR synonym: "(3-Phosphatidyl)-1-D-inositol" RELATED [KEGG_COMPOUND] synonym: "1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol" RELATED [IUPAC] synonym: "1-(3-sn-phosphatidyl)-D-myo-inositol" RELATED [IUPAC] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "1-Phosphatidyl-1D-myo-inositol" EXACT [KEGG_COMPOUND] synonym: "1-Phosphatidyl-D-myo-inositol" RELATED [KEGG_COMPOUND] synonym: "1-Phosphatidyl-myo-inositol" RELATED [KEGG_COMPOUND] synonym: "Phosphatidyl-1D-myo-inositol" RELATED [KEGG_COMPOUND] synonym: "Phosphatidylinositol" RELATED [KEGG_COMPOUND] synonym: "phosphoinositide" RELATED [IUPAC] synonym: "PtdIns" RELATED [IUPAC] xref: KEGG:C01194 xref: PMID:28600633 {source="Europe PMC"} is_a: CHEBI:28874 ! phosphatidylinositol relationship: is_conjugate_acid_of CHEBI:57880 ! 1-phosphatidyl-1D-myo-inositol(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H17O13P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.219" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "388.04068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string [Term] id: CHEBI:167559 name: glycan namespace: chebi_ontology def: "Any oligosaccharide, polysaccharide or their derivatives consisting of monosaccharides or monosaccharide derivatives linked by glycosidic bonds. See also http://www.ontobee.org/ontology/GNO?iri=http://purl.obolibrary.org/obo/GNO_00000001." [] subset: 3_STAR synonym: "glycans" RELATED [ChEBI] is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives [Term] id: CHEBI:16761 name: ADP namespace: chebi_ontology alt_id: CHEBI:13222 alt_id: CHEBI:22244 alt_id: CHEBI:2342 alt_id: CHEBI:40553 def: "A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase." [] subset: 3_STAR synonym: "5'-adenylphosphoric acid" RELATED [ChemIDplus] synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Adenosine 5'-diphosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem] synonym: "ADP" EXACT [KEGG_COMPOUND] synonym: "H3adp" RELATED [IUPAC] xref: Beilstein:67722 {source="Beilstein"} xref: CAS:20398-34-9 {source="KEGG COMPOUND"} xref: CAS:58-64-0 {source="ChemIDplus"} xref: CAS:58-64-0 {source="KEGG COMPOUND"} xref: COMe:MOL000173 xref: DrugBank:DB03431 xref: Gmelin:88452 {source="Gmelin"} xref: KEGG:C00008 xref: KEGG:G11113 xref: KNApSAcK:C00019353 xref: PDBeChem:ADP xref: PMID:16295522 {source="Europe PMC"} xref: Reaxys:67722 {source="Reaxys"} is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:456216 ! ADP(3-) relationship: is_conjugate_acid_of CHEBI:87518 ! ADP(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15N5O10P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XTWYTFMLZFPYCI-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "427.20110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "427.02942" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:16765 name: tryptamine namespace: chebi_ontology alt_id: CHEBI:15274 alt_id: CHEBI:27161 alt_id: CHEBI:46157 alt_id: CHEBI:9767 def: "An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position." [] subset: 3_STAR synonym: "1H-indole-3-ethanamine" RELATED [NIST_Chemistry_WebBook] synonym: "2-(1H-INDOL-3-YL)ETHANAMINE" RELATED [PDBeChem] synonym: "2-(1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "2-(3-indolyl)ethylamine" RELATED [ChemIDplus] synonym: "3-(2-Aminoethyl)indole" RELATED [KEGG_COMPOUND] synonym: "Tryptamine" EXACT [KEGG_COMPOUND] xref: Beilstein:125513 {source="Beilstein"} xref: CAS:61-54-1 {source="ChemIDplus"} xref: CAS:61-54-1 {source="NIST Chemistry WebBook"} xref: CAS:61-54-1 {source="KEGG COMPOUND"} xref: DrugBank:DB08653 xref: Gmelin:603448 {source="Gmelin"} xref: HMDB:HMDB0000303 xref: KEGG:C00398 xref: KNApSAcK:C00001434 xref: MetaCyc:TRYPTAMINE xref: PDBeChem:TSS xref: PMID:16126914 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24345948 {source="Europe PMC"} xref: PMID:24558969 {source="Europe PMC"} xref: Reaxys:125513 {source="Reaxys"} xref: Wikipedia:Tryptamine is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:38631 ! aminoalkylindole is_a: CHEBI:38958 ! indole alkaloid is_a: CHEBI:64365 ! aralkylamino compound relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:57887 ! tryptaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "APJYDQYYACXCRM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "160.21570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.10005" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1c[nH]c2ccccc12" xsd:string [Term] id: CHEBI:16802 name: sedoheptulose namespace: chebi_ontology alt_id: CHEBI:15071 alt_id: CHEBI:20903 alt_id: CHEBI:26622 alt_id: CHEBI:9080 subset: 3_STAR synonym: "altro-Heptulose" RELATED [KEGG_COMPOUND] synonym: "D-Altro-2-heptulose" RELATED [ChemIDplus] synonym: "D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC] synonym: "D-sedoheptulose" RELATED [IUBMB] synonym: "Sedoheptulose" EXACT [KEGG_COMPOUND] synonym: "sedoheptulose" EXACT [UniProt] synonym: "Volemulose" RELATED [KEGG_COMPOUND] xref: CAS:3019-74-7 {source="KEGG COMPOUND"} xref: CAS:3019-74-7 {source="ChemIDplus"} xref: KEGG:C02076 xref: MetaCyc:SEDOHEPTULOSE xref: PMID:27308197 {source="Europe PMC"} xref: PMID:33257730 {source="Europe PMC"} xref: Wikipedia:Sedoheptulose is_a: CHEBI:33949 ! ketoheptose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H14O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSNZZMHEPUFJNZ-SHUUEZRQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.182" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "210.07395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO" xsd:string [Term] id: CHEBI:16810 name: 2-oxoglutarate(2-) namespace: chebi_ontology alt_id: CHEBI:11638 alt_id: CHEBI:19748 def: "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid." [] subset: 3_STAR synonym: "2-ketoglutarate" RELATED [ChEBI] synonym: "2-oxoglutarate" RELATED [UniProt] synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxopentanedioic acid, ion(2-)" RELATED [ChemIDplus] synonym: "alpha-ketoglutarate" RELATED [ChEBI] xref: Beilstein:3664503 {source="Beilstein"} xref: CAS:64-15-3 {source="ChemIDplus"} xref: Gmelin:602479 {source="Gmelin"} xref: KEGG:C00026 xref: MetaCyc:2-KETOGLUTARATE xref: PMID:11913971 {source="Europe PMC"} xref: PMID:15612731 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19376872 {source="Europe PMC"} xref: PMID:21184277 {source="Europe PMC"} xref: PMID:21196226 {source="Europe PMC"} xref: PMID:21791173 {source="Europe PMC"} xref: PMID:24828042 {source="Europe PMC"} xref: Reaxys:3664503 {source="Reaxys"} is_a: CHEBI:36147 ! oxo dicarboxylate relationship: has_functional_parent CHEBI:30921 ! glutarate(2-) relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:30916 ! 2-oxoglutarate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KPGXRSRHYNQIFN-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.08226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.00697" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCC(=O)C([O-])=O" xsd:string [Term] id: CHEBI:16811 name: methionine namespace: chebi_ontology alt_id: CHEBI:14590 alt_id: CHEBI:25229 alt_id: CHEBI:6829 def: "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4." [] subset: 3_STAR synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "DL-Methionine" RELATED [KEGG_DRUG] synonym: "Hmet" RELATED [IUPAC] synonym: "M" RELATED [ChEBI] synonym: "Met" RELATED [ChEBI] synonym: "Methionin" RELATED [ChEBI] synonym: "Methionine" EXACT [KEGG_COMPOUND] synonym: "methionine" EXACT IUPAC_NAME [IUPAC] synonym: "methionine" EXACT [ChEBI] synonym: "metionina" RELATED [ChEBI] synonym: "Racemethionine" RELATED [KEGG_DRUG] xref: Beilstein:636185 {source="Beilstein"} xref: CAS:59-51-8 {source="NIST Chemistry WebBook"} xref: CAS:59-51-8 {source="ChemIDplus"} xref: CAS:59-51-8 {source="KEGG COMPOUND"} xref: Gmelin:3117 {source="Gmelin"} xref: KEGG:C01733 xref: KEGG:D04983 xref: PMID:16702333 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:2543976 {source="Europe PMC"} xref: Reaxys:636185 {source="Reaxys"} xref: UM-BBD_compID:c0094 {source="UM-BBD"} xref: Wikipedia:Methionine is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32644 ! methioninate relationship: is_conjugate_base_of CHEBI:32646 ! methioninium relationship: is_tautomer_of CHEBI:64558 ! methionine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:16828 name: L-tryptophan namespace: chebi_ontology alt_id: CHEBI:13178 alt_id: CHEBI:184633 alt_id: CHEBI:21407 alt_id: CHEBI:45988 alt_id: CHEBI:46086 alt_id: CHEBI:46125 alt_id: CHEBI:46225 alt_id: CHEBI:6310 def: "The L-enantiomer of tryptophan." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC] synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-tryptophan" RELATED [NIST_Chemistry_WebBook] synonym: "L-(-)-tryptophan" RELATED [NIST_Chemistry_WebBook] synonym: "L-beta-3-indolylalanine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Tryptophan" EXACT [KEGG_COMPOUND] synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC] synonym: "L-tryptophan" EXACT [ChEBI] synonym: "Trp" RELATED [ChEBI] synonym: "TRYPTOPHAN" RELATED [PDBeChem] synonym: "Tryptophan" RELATED [KEGG_COMPOUND] synonym: "tryptophan" RELATED INN [KEGG_DRUG] synonym: "W" RELATED [ChEBI] xref: Beilstein:86197 {source="Beilstein"} xref: CAS:73-22-3 {source="KEGG COMPOUND"} xref: CAS:73-22-3 {source="NIST Chemistry WebBook"} xref: CAS:73-22-3 {source="ChemIDplus"} xref: Drug_Central:2780 {source="DrugCentral"} xref: DrugBank:DB00150 xref: ECMDB:ECMDB00929 xref: Gmelin:51434 {source="Gmelin"} xref: HMDB:HMDB0000929 xref: KEGG:C00078 xref: KEGG:D00020 xref: KNApSAcK:C00001396 xref: MetaCyc:TRP xref: PDBeChem:TRP xref: PMID:11395471 {source="Europe PMC"} xref: PMID:11750787 {source="Europe PMC"} xref: PMID:11888576 {source="Europe PMC"} xref: PMID:12766158 {source="Europe PMC"} xref: PMID:12830226 {source="Europe PMC"} xref: PMID:12871129 {source="Europe PMC"} xref: PMID:15206750 {source="Europe PMC"} xref: PMID:16740930 {source="Europe PMC"} xref: PMID:16934873 {source="Europe PMC"} xref: PMID:17127472 {source="Europe PMC"} xref: PMID:17177562 {source="Europe PMC"} xref: PMID:17430113 {source="Europe PMC"} xref: PMID:17585690 {source="Europe PMC"} xref: PMID:17690425 {source="Europe PMC"} xref: PMID:17826001 {source="Europe PMC"} xref: PMID:18234569 {source="Europe PMC"} xref: PMID:18419734 {source="Europe PMC"} xref: PMID:18949702 {source="Europe PMC"} xref: PMID:19896323 {source="Europe PMC"} xref: PMID:21856896 {source="Europe PMC"} xref: PMID:22071091 {source="Europe PMC"} xref: PMID:22162421 {source="Europe PMC"} xref: PMID:22299628 {source="Europe PMC"} xref: PMID:22386992 {source="Europe PMC"} xref: PMID:22402312 {source="Europe PMC"} xref: PMID:22415302 {source="Europe PMC"} xref: PMID:22415306 {source="Europe PMC"} xref: PMID:2917974 {source="Europe PMC"} xref: Reaxys:86197 {source="Reaxys"} xref: Wikipedia:Tryptophan xref: YMDB:YMDB00126 is_a: CHEBI:27897 ! tryptophan is_a: CHEBI:73690 ! erythrose 4-phosphate/phosphoenolpyruvate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32702 ! L-tryptophanate relationship: is_conjugate_base_of CHEBI:32704 ! L-tryptophanium relationship: is_enantiomer_of CHEBI:16296 ! D-tryptophan relationship: is_tautomer_of CHEBI:57912 ! L-tryptophan zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIVBCDIJIAJPQS-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.22526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" xsd:string [Term] id: CHEBI:16830 name: methylamine namespace: chebi_ontology alt_id: CHEBI:14595 alt_id: CHEBI:25402 alt_id: CHEBI:44374 alt_id: CHEBI:6864 def: "The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent." [] subset: 3_STAR synonym: "aminomethane" RELATED [NIST_Chemistry_WebBook] synonym: "CH3-NH2" RELATED [IUPAC] synonym: "MeNH2" RELATED [ChEBI] synonym: "Methanamine" RELATED [KEGG_COMPOUND] synonym: "methanamine" EXACT IUPAC_NAME [IUPAC] synonym: "METHYLAMINE" EXACT [PDBeChem] synonym: "Methylamine" EXACT [KEGG_COMPOUND] synonym: "MMA" RELATED [ChemIDplus] synonym: "monomethylamine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:741851 {source="Beilstein"} xref: CAS:74-89-5 {source="ChemIDplus"} xref: CAS:74-89-5 {source="NIST Chemistry WebBook"} xref: CAS:74-89-5 {source="KEGG COMPOUND"} xref: DrugBank:DB01828 xref: Gmelin:145 {source="Gmelin"} xref: HMDB:HMDB0000164 xref: KEGG:C00218 xref: MetaCyc:METHYLAMINE xref: PDBeChem:NME xref: PMID:11580915 {source="Europe PMC"} xref: PMID:11991665 {source="Europe PMC"} xref: PMID:18312416 {source="Europe PMC"} xref: Reaxys:741851 {source="Reaxys"} xref: UM-BBD_compID:c0137 {source="UM-BBD"} xref: Wikipedia:Methylamine is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:25274 ! methylamines is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_base_of CHEBI:59338 ! methylammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5N/c1-2/h2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BAVYZALUXZFZLV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.05714" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN" xsd:string [Term] id: CHEBI:16831 name: 3-hydroxy-3-methylglutaric acid namespace: chebi_ontology alt_id: CHEBI:11044 alt_id: CHEBI:1524 alt_id: CHEBI:18746 alt_id: CHEBI:20043 alt_id: CHEBI:391 alt_id: CHEBI:43804 def: "A dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura." [] subset: 3_STAR synonym: "(S)-3-Hydroxy-3-methylglutaric acid" RELATED [KEGG_COMPOUND] synonym: "(S)-Meglutol" RELATED [KEGG_COMPOUND] synonym: "3-HYDROXY-3-METHYL-GLUTARIC ACID" RELATED [PDBeChem] synonym: "3-Hydroxy-3-methylpentanedioic acid" RELATED [KEGG_COMPOUND] synonym: "3-hydroxy-3-methylpentanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "beta-Hydroxy-beta-methylglutaric acid" RELATED [KEGG_COMPOUND] synonym: "beta-hydroxy-beta-methylglutaric acid" RELATED [ChEBI] synonym: "Dicrotalic acid" RELATED [KEGG_COMPOUND] synonym: "meglutol" RELATED INN [WHO_MedNet] synonym: "meglutol" RELATED INN [ChemIDplus] synonym: "meglutolum" RELATED INN [WHO_MedNet] xref: Beilstein:1769194 {source="Beilstein"} xref: CAS:503-49-1 {source="ChemIDplus"} xref: CAS:503-49-1 {source="KEGG COMPOUND"} xref: Drug_Central:1670 {source="DrugCentral"} xref: DrugBank:DB04377 xref: HMDB:HMDB0000355 xref: KEGG:C03761 xref: KEGG:D04897 xref: KNApSAcK:C00001187 xref: MetaCyc:CPD-547 xref: PDBeChem:MAH xref: PMID:10916782 {source="Europe PMC"} xref: PMID:17941049 {source="Europe PMC"} xref: PMID:3063529 {source="Europe PMC"} xref: PMID:4717513 {source="Europe PMC"} xref: PMID:6083597 {source="Europe PMC"} xref: PMID:9658458 {source="Europe PMC"} xref: Reaxys:1769194 {source="Reaxys"} is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:61355 ! 3-hydroxy carboxylic acid relationship: has_functional_parent CHEBI:17859 ! glutaric acid relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35664 ! EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor relationship: has_role CHEBI:35821 ! anticholesteremic drug relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:30920 ! 3-hydroxy-3-methylglutarate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NPOAOTPXWNWTSH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.14060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)(CC(O)=O)CC(O)=O" xsd:string [Term] id: CHEBI:16838 name: polyphosphate namespace: chebi_ontology alt_id: CHEBI:14861 alt_id: CHEBI:18842 alt_id: CHEBI:63301 alt_id: CHEBI:8315 def: "The phosphorus oxoanion formed from polyphosphoric acid by proton loss from each of the phosphate units. The major species at pH 7.3." [] subset: 3_STAR synonym: "(Phosphate)n" RELATED [KEGG_COMPOUND] synonym: "(Phosphate)n+1" RELATED [KEGG_COMPOUND] synonym: "(Phosphate)n-1" RELATED [KEGG_COMPOUND] synonym: "polyphosphate" EXACT [UniProt] xref: KEGG:C00404 xref: MetaCyc:Polyphosphates is_a: CHEBI:33461 ! phosphorus oxoanion relationship: is_conjugate_base_of CHEBI:52641 ! polyphosphoric acid property_value: http://purl.obolibrary.org/obo/chebi/formula "(O3P)nHO" xsd:string [Term] id: CHEBI:168396 name: mycophenolic acid namespace: chebi_ontology alt_id: CHEBI:43973 def: "A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases." [] subset: 3_STAR synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid" RELATED [ChemIDplus] synonym: "acide mycophenolique" RELATED INN [ChemIDplus] synonym: "acido micofenolico" RELATED INN [ChemIDplus] synonym: "acidum mycophenolicum" RELATED INN [ChemIDplus] synonym: "Micofenolico acido" RELATED [ChemIDplus] synonym: "Mycophenolate" RELATED [ChemIDplus] synonym: "mycophenolic acid" RELATED INN [KEGG_DRUG] synonym: "Mycophenolsaeure" RELATED [ChemIDplus] xref: Beilstein:318158 {source="Beilstein"} xref: CAS:24280-93-1 {source="DrugBank"} xref: CAS:24280-93-1 {source="KEGG DRUG"} xref: CAS:24280-93-1 {source="ChemIDplus"} xref: Drug_Central:1860 {source="DrugCentral"} xref: DrugBank:DB01024 xref: KEGG:D05096 xref: Patent:US4753935 xref: PDBeChem:MOA xref: PMID:11272311 {source="Europe PMC"} xref: PMID:15470161 {source="Europe PMC"} xref: PMID:16629948 {source="Europe PMC"} xref: PMID:16640327 {source="Europe PMC"} xref: PMID:17482154 {source="Europe PMC"} xref: PMID:17498396 {source="Europe PMC"} xref: PMID:18194117 {source="Europe PMC"} xref: PMID:18611107 {source="Europe PMC"} xref: PMID:18996104 {source="Europe PMC"} xref: PMID:19689217 {source="Europe PMC"} xref: Reaxys:318158 {source="Reaxys"} xref: Wikipedia:Mycophenolic_acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33853 ! phenols is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:38831 ! 2-benzofurans relationship: has_functional_parent CHEBI:38355 ! hex-4-enoic acid relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:25442 ! mycotoxin relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:53746 ! EC 1.1.1.205 (IMP dehydrogenase) inhibitor relationship: has_role CHEBI:76964 ! Penicillium metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:62932 ! mycophenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H20O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPNSFSBZBAHARI-RUDMXATFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.33710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.12599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O" xsd:string [Term] id: CHEBI:16842 name: formaldehyde namespace: chebi_ontology alt_id: CHEBI:14274 alt_id: CHEBI:24077 alt_id: CHEBI:337763 alt_id: CHEBI:5142 def: "An aldehyde resulting from the formal oxidation of methanol." [] subset: 3_STAR synonym: "Formaldehyd" RELATED [NIST_Chemistry_WebBook] synonym: "FORMALDEHYDE" EXACT [PDBeChem] synonym: "Formaldehyde" EXACT [KEGG_COMPOUND] synonym: "formaldehyde" EXACT [UniProt] synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "FORMALIN" RELATED [ChEMBL] synonym: "Formalin" RELATED [KEGG_COMPOUND] synonym: "Methanal" RELATED [KEGG_COMPOUND] synonym: "Methylene oxide" RELATED [KEGG_COMPOUND] synonym: "Oxomethane" RELATED [KEGG_COMPOUND] synonym: "Oxomethylene" RELATED [KEGG_COMPOUND] xref: Beilstein:1209228 {source="Beilstein"} xref: CAS:50-00-0 {source="NIST Chemistry WebBook"} xref: CAS:50-00-0 {source="ChemIDplus"} xref: CAS:50-00-0 {source="KEGG COMPOUND"} xref: Drug_Central:3244 {source="DrugCentral"} xref: DrugBank:DB03843 xref: Gmelin:445 {source="Gmelin"} xref: HMDB:HMDB0001426 xref: KEGG:C00067 xref: KEGG:D00017 xref: MetaCyc:FORMALDEHYDE xref: PDBeChem:FOR xref: PMID:110589 {source="Europe PMC"} xref: PMID:12686735 {source="Europe PMC"} xref: PMID:15091529 {source="Europe PMC"} xref: PMID:16423181 {source="Europe PMC"} xref: PMID:17618393 {source="Europe PMC"} xref: PMID:18837732 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PMID:7381846 {source="ChEMBL"} xref: PMID:7548723 {source="Europe PMC"} xref: PMID:7689168 {source="Europe PMC"} xref: PMID:7896413 {source="Europe PMC"} xref: PMID:9686972 {source="Europe PMC"} xref: PPDB:359 xref: Reaxys:1209228 {source="Reaxys"} xref: UM-BBD_compID:c0122 {source="UM-BBD"} xref: Wikipedia:Formaldehyde is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O/c1-2/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WSFSSNUMVMOOMR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.02598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])=O" xsd:string [Term] id: CHEBI:16855 name: D-lysine namespace: chebi_ontology alt_id: CHEBI:12994 alt_id: CHEBI:21046 alt_id: CHEBI:4203 alt_id: CHEBI:42062 def: "The D-enantiomer of the alpha-amino acid lysine." [] subset: 3_STAR synonym: "(2R)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-2,6-diaminohexanoic acid" RELATED [ChEBI] synonym: "D-2,6-Diaminohexanoic acid" RELATED [KEGG_COMPOUND] synonym: "D-Lysin" RELATED [ChEBI] synonym: "D-LYSINE" EXACT [PDBeChem] synonym: "D-Lysine" EXACT [KEGG_COMPOUND] synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC] synonym: "DLY" RELATED [PDBeChem] xref: Beilstein:1722530 {source="Beilstein"} xref: CAS:923-27-3 {source="ChemIDplus"} xref: CAS:923-27-3 {source="KEGG COMPOUND"} xref: DrugBank:DB03252 xref: Gmelin:1926332 {source="Gmelin"} xref: HMDB:HMDB0003405 xref: KEGG:C00739 xref: MetaCyc:CPD-219 xref: PDBeChem:DLY xref: PMID:10571145 {source="Europe PMC"} xref: PMID:10930630 {source="Europe PMC"} xref: PMID:125972 {source="Europe PMC"} xref: PMID:15561717 {source="Europe PMC"} xref: PMID:15914930 {source="Europe PMC"} xref: PMID:16595662 {source="Europe PMC"} xref: PMID:17259313 {source="Europe PMC"} xref: PMID:22569959 {source="Europe PMC"} xref: PMID:23023754 {source="Europe PMC"} xref: PMID:23090865 {source="Europe PMC"} xref: PMID:2435906 {source="Europe PMC"} xref: PMID:2493343 {source="Europe PMC"} xref: PMID:2503300 {source="Europe PMC"} xref: PMID:2510957 {source="Europe PMC"} xref: PMID:4359655 {source="Europe PMC"} xref: PMID:4391118 {source="Europe PMC"} xref: PMID:4710063 {source="Europe PMC"} xref: PMID:5128165 {source="Europe PMC"} xref: PMID:6448848 {source="Europe PMC"} xref: PMID:7563967 {source="Europe PMC"} xref: PMID:77880 {source="Europe PMC"} xref: PMID:8063049 {source="Europe PMC"} xref: PMID:8234494 {source="Europe PMC"} xref: PMID:8405749 {source="Europe PMC"} xref: PMID:9163947 {source="Europe PMC"} xref: PMID:9430472 {source="Europe PMC"} xref: Reaxys:1722530 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:25094 ! lysine relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:32556 ! D-lysinate relationship: is_conjugate_base_of CHEBI:32557 ! D-lysinium(1+) relationship: is_enantiomer_of CHEBI:18019 ! L-lysine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-RXMQYKEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16856 name: glutathione namespace: chebi_ontology alt_id: CHEBI:12402 alt_id: CHEBI:14327 alt_id: CHEBI:24334 alt_id: CHEBI:42873 alt_id: CHEBI:43049 alt_id: CHEBI:5437 def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." [] subset: 3_STAR synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG_COMPOUND] synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG_COMPOUND] synonym: "Glutathione" EXACT [KEGG_COMPOUND] synonym: "Glutathione-SH" RELATED [HMDB] synonym: "GSH" RELATED [KEGG_COMPOUND] synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC] synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG_COMPOUND] synonym: "Reduced glutathione" RELATED [KEGG_COMPOUND] xref: CAS:70-18-8 {source="ChemIDplus"} xref: CAS:70-18-8 {source="KEGG COMPOUND"} xref: Chemspider:111188 xref: Drug_Central:1312 {source="DrugCentral"} xref: DrugBank:DB00143 xref: FooDB:FDB001498 xref: HMDB:HMDB0000125 xref: KEGG:C00051 xref: KEGG:D00014 xref: KNApSAcK:C00001518 xref: MetaCyc:GLUTATHIONE xref: PDBeChem:GSH xref: PMID:10577998 {source="Europe PMC"} xref: PMID:1362956 {source="Europe PMC"} xref: PMID:14988435 {source="Europe PMC"} xref: PMID:16112416 {source="Europe PMC"} xref: PMID:16316931 {source="Europe PMC"} xref: PMID:16391576 {source="Europe PMC"} xref: PMID:16404476 {source="Europe PMC"} xref: PMID:16621738 {source="Europe PMC"} xref: PMID:16650398 {source="Europe PMC"} xref: PMID:16780237 {source="Europe PMC"} xref: PMID:16877380 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:19580823 {source="Europe PMC"} xref: PMID:4200890 {source="Europe PMC"} xref: PMID:4745654 {source="Europe PMC"} xref: PMID:8207209 {source="Europe PMC"} xref: Reaxys:1729812 {source="Reaxys"} xref: Wikipedia:Glutathione is_a: CHEBI:29256 ! thiol is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:83824 ! L-cysteine derivative relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:85046 ! skin lightening agent relationship: is_conjugate_acid_of CHEBI:57925 ! glutathionate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17N3O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSXRVCMGQZWBV-WDSKDSINSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "307.08381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O" xsd:string [Term] id: CHEBI:16857 name: L-threonine namespace: chebi_ontology alt_id: CHEBI:13175 alt_id: CHEBI:21403 alt_id: CHEBI:42083 alt_id: CHEBI:45843 alt_id: CHEBI:45983 alt_id: CHEBI:6308 def: "An optically active form of threonine having L-configuration." [] subset: 3_STAR synonym: "(2S)-threonine" RELATED [ChemIDplus] synonym: "(2S,3R)-(-)-Threonine" RELATED [HMDB] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-hydroxybutyric acid" RELATED [KEGG_COMPOUND] synonym: "L-(-)-Threonine" RELATED [DrugBank] synonym: "L-2-Amino-3-hydroxybutyric acid" RELATED [HMDB] synonym: "L-alpha-amino-beta-hydroxybutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Threonin" RELATED [ChEBI] synonym: "L-Threonine" EXACT [KEGG_COMPOUND] synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC] synonym: "T" RELATED [ChEBI] synonym: "Thr" RELATED [ChEBI] synonym: "THREONINE" RELATED [PDBeChem] xref: Beilstein:1721646 {source="Beilstein"} xref: CAS:72-19-5 {source="KEGG COMPOUND"} xref: CAS:72-19-5 {source="NIST Chemistry WebBook"} xref: CAS:72-19-5 {source="ChemIDplus"} xref: Drug_Central:4254 {source="DrugCentral"} xref: DrugBank:DB00156 xref: ECMDB:ECMDB00167 xref: Gmelin:82510 {source="Gmelin"} xref: HMDB:HMDB0000167 xref: KEGG:C00188 xref: KEGG:D00041 xref: KNApSAcK:C00001394 xref: PDBeChem:THR xref: PMID:11964235 {source="Europe PMC"} xref: PMID:12523390 {source="Europe PMC"} xref: PMID:16659349 {source="Europe PMC"} xref: PMID:17379183 {source="Europe PMC"} xref: PMID:22289691 {source="Europe PMC"} xref: PMID:22342587 {source="Europe PMC"} xref: PMID:22513921 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24671569 {source="Europe PMC"} xref: Reaxys:1721646 {source="Reaxys"} xref: UM-BBD_compID:c0413 {source="UM-BBD"} xref: Wikipedia:Threonine xref: YMDB:YMDB00214 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:26986 ! threonine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32820 ! L-threoninate relationship: is_conjugate_base_of CHEBI:32822 ! L-threoninium relationship: is_enantiomer_of CHEBI:16398 ! D-threonine relationship: is_tautomer_of CHEBI:57926 ! L-threonine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AYFVYJQAPQTCCC-GBXIJSLDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](O)[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16862 name: nucleoside diphosphate namespace: chebi_ontology alt_id: CHEBI:13401 alt_id: CHEBI:13662 alt_id: CHEBI:14675 alt_id: CHEBI:25606 alt_id: CHEBI:7428 alt_id: CHEBI:7652 subset: 3_STAR synonym: "NDP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside diphosphate" EXACT [KEGG_COMPOUND] synonym: "nucleoside diphosphates" RELATED [ChEBI] xref: KEGG:C00454 is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57930 ! nucleoside 5'-diphosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11O10P2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "293.08240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.98274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O" xsd:string [Term] id: CHEBI:16867 name: D-methionine namespace: chebi_ontology alt_id: CHEBI:13005 alt_id: CHEBI:21065 alt_id: CHEBI:4215 alt_id: CHEBI:44071 def: "An optically active form of methionine having D-configuration." [] subset: 3_STAR synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "(R)-2-amino-4-(methylthio)butanoic acid" RELATED [JCBN] synonym: "(R)-methionine" RELATED [ChemIDplus] synonym: "D-2-Amino-4-(methylthio)butyric acid" RELATED [KEGG_COMPOUND] synonym: "D-Methionin" RELATED [ChEBI] synonym: "D-METHIONINE" EXACT [PDBeChem] synonym: "D-Methionine" EXACT [KEGG_COMPOUND] synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC] synonym: "MED" RELATED [PDBeChem] xref: Beilstein:1722293 {source="Beilstein"} xref: CAS:348-67-4 {source="KEGG COMPOUND"} xref: CAS:348-67-4 {source="NIST Chemistry WebBook"} xref: CAS:348-67-4 {source="ChemIDplus"} xref: DrugBank:DB02893 xref: ECMDB:ECMDB21203 xref: Gmelin:26934 {source="Gmelin"} xref: KEGG:C00855 xref: MetaCyc:CPD-218 xref: PDBeChem:MED xref: PMID:15375647 {source="Europe PMC"} xref: PMID:20431016 {source="Europe PMC"} xref: PMID:20872028 {source="Europe PMC"} xref: PMID:21480759 {source="Europe PMC"} xref: PMID:21750343 {source="Europe PMC"} xref: PMID:21924333 {source="Europe PMC"} xref: PMID:22192214 {source="Europe PMC"} xref: PMID:22304623 {source="Europe PMC"} xref: PMID:318639 {source="Europe PMC"} xref: Reaxys:1722293 {source="Reaxys"} xref: YMDB:YMDB00816 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:16811 ! methionine relationship: is_conjugate_acid_of CHEBI:32637 ! D-methioninate relationship: is_conjugate_base_of CHEBI:32638 ! D-methioninium relationship: is_enantiomer_of CHEBI:16643 ! L-methionine relationship: is_tautomer_of CHEBI:57932 ! D-methionine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCC[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16893 name: sphinganine 1-phosphate namespace: chebi_ontology alt_id: CHEBI:15100 alt_id: CHEBI:23767 alt_id: CHEBI:9222 def: "A sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine." [] subset: 3_STAR synonym: "(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate" RELATED [IUPAC] synonym: "DHS-1P" RELATED [ChEBI] synonym: "DHS1P" RELATED [ChEBI] synonym: "Dihydrosphingosine 1-phosphate" RELATED [KEGG_COMPOUND] synonym: "dihydrosphingosine-1-phosphate" RELATED [ChemIDplus] synonym: "sphinganine 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Sphinganine 1-phosphate" EXACT [KEGG_COMPOUND] xref: Beilstein:6780476 {source="Beilstein"} xref: CAS:19794-97-9 {source="KEGG COMPOUND"} xref: CAS:19794-97-9 {source="ChemIDplus"} xref: FooDB:FDB022594 xref: HMDB:HMDB0001383 xref: KEGG:C01120 xref: KNApSAcK:C00007541 xref: LIPID_MAPS_instance:LMSP01050002 {source="LIPID MAPS"} xref: PMID:16278291 {source="Europe PMC"} xref: PMID:16529909 {source="Europe PMC"} xref: PMID:17060094 {source="Europe PMC"} xref: PMID:18482992 {source="Europe PMC"} xref: PMID:19119142 {source="Europe PMC"} xref: PMID:20309867 {source="Europe PMC"} xref: PMID:22016110 {source="Europe PMC"} xref: PMID:23373542 {source="Europe PMC"} xref: PMID:2754341 {source="Europe PMC"} xref: PMID:27585475 {source="Europe PMC"} xref: PMID:30557628 {source="Europe PMC"} xref: PMID:32278008 {source="Europe PMC"} xref: PMID:33535437 {source="Europe PMC"} xref: PMID:7897327 {source="Europe PMC"} xref: PMID:8192648 {source="Europe PMC"} xref: PMID:9353337 {source="Europe PMC"} xref: Reaxys:6780476 {source="Reaxys"} is_a: CHEBI:77068 ! sphingoid 1-phosphate relationship: has_functional_parent CHEBI:16566 ! sphinganine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57939 ! sphinganine 1-phosphate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H40NO5P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHEDRJPUIRMZMP-ZWKOTPCHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "381.48770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "381.26441" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" xsd:string [Term] id: CHEBI:16907 name: 4-nitroquinoline N-oxide namespace: chebi_ontology alt_id: CHEBI:12037 alt_id: CHEBI:1917 alt_id: CHEBI:20460 alt_id: CHEBI:57944 def: "A quinoline N-oxide carrying a nitro substituent at position 4." [] subset: 3_STAR synonym: "4-Nitroquinoline 1-oxide" RELATED [KEGG_COMPOUND] synonym: "4-nitroquinoline 1-oxide" EXACT IUPAC_NAME [IUPAC] synonym: "4-nitroquinoline 1-oxide" RELATED [ChEBI] synonym: "4-Nitroquinoline N-oxide" EXACT [KEGG_COMPOUND] synonym: "4-nitroquinoline N-oxide" EXACT [ChEBI] synonym: "4-nitroquinoline N-oxide" EXACT [UniProt] synonym: "4-Nitroquinoline-1-oxide" RELATED [ChemIDplus] synonym: "4-Nitroquinoline-N-oxide" RELATED [ChemIDplus] synonym: "Nitrochin" RELATED [NIST_Chemistry_WebBook] xref: CAS:56-57-5 {source="KEGG COMPOUND"} xref: CAS:56-57-5 {source="NIST Chemistry WebBook"} xref: KEGG:C03474 xref: PMID:16448841 {source="Europe PMC"} xref: PMID:24105297 {source="Europe PMC"} xref: Reaxys:165756 {source="Reaxys"} xref: Wikipedia:4-Nitroquinoline_1-oxide is_a: CHEBI:26508 ! quinoline N-oxide is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:50903 ! carcinogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHQDZJICGQWFHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.15550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.03784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" xsd:string [Term] id: CHEBI:16916 name: oligosaccharide phosphate namespace: chebi_ontology alt_id: CHEBI:14693 alt_id: CHEBI:25677 alt_id: CHEBI:7760 def: "An oligosaccharide derivative in which at least one hydroxy group has been phosphorylated." [] subset: 3_STAR synonym: "oligosaccharide phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63563 ! oligosaccharide derivative [Term] id: CHEBI:16933 name: ergosterol namespace: chebi_ontology alt_id: CHEBI:14214 alt_id: CHEBI:23942 alt_id: CHEBI:42264 alt_id: CHEBI:4825 def: "A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group." [] subset: 3_STAR synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [JCBN] synonym: "ERGOSTEROL" EXACT [PDBeChem] synonym: "Ergosterol" EXACT [KEGG_COMPOUND] synonym: "ergosterol" EXACT [UniProt] synonym: "Provitamin D2" RELATED [KEGG_COMPOUND] xref: Beilstein:2338604 {source="Beilstein"} xref: CAS:57-87-4 {source="KEGG COMPOUND"} xref: CAS:57-87-4 {source="NIST Chemistry WebBook"} xref: CAS:57-87-4 {source="ChemIDplus"} xref: DrugBank:DB04038 xref: KEGG:C01694 xref: KNApSAcK:C00003652 xref: KNApSAcK:C00023755 xref: LIPID_MAPS_instance:LMST01030093 {source="LIPID MAPS"} xref: PDBeChem:ERG xref: Reaxys:2338604 {source="Reaxys"} is_a: CHEBI:26125 ! phytosterols is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50403 ! ergostanoid relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H44O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DNVPQKQSNYMLRS-APGDWVJJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "396.64836" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "396.33922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" xsd:string [Term] id: CHEBI:16947 name: citrate(3-) namespace: chebi_ontology alt_id: CHEBI:13999 alt_id: CHEBI:23321 alt_id: CHEBI:42563 def: "A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid." [] subset: 3_STAR synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI] synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus] synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxytricarballylate" RELATED [ChEBI] synonym: "cit" RELATED [IUPAC] synonym: "cit(3-)" RELATED [ChEBI] synonym: "citrate" RELATED [UniProt] synonym: "CITRATE ANION" RELATED [PDBeChem] xref: Beilstein:1884707 {source="Beilstein"} xref: CAS:126-44-3 {source="ChemIDplus"} xref: Gmelin:4239 {source="Gmelin"} xref: KEGG:C00158 xref: PDBeChem:FLC xref: Reaxys:1884707 {source="Reaxys"} is_a: CHEBI:133748 ! citrate anion is_a: CHEBI:27092 ! tricarboxylic acid trianion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:132362 ! citrate(4-) relationship: is_conjugate_base_of CHEBI:35808 ! citrate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRKNYBCHXYNGOX-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "189.09970" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "189.00517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:16948 name: N-acetyl-D-glucosaminic acid namespace: chebi_ontology alt_id: CHEBI:12562 alt_id: CHEBI:21516 alt_id: CHEBI:7122 def: "The N-acetyl derivative of D-glucosaminic acid." [] subset: 3_STAR synonym: "(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI] synonym: "2-acetamido-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:29024-90-6 {source="Beilstein"} xref: CAS:50257-06-2 {source="Beilstein"} xref: CAS:50257-10-8 {source="Beilstein"} xref: KEGG:C01133 is_a: CHEBI:33772 ! gluconic acid derivative relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid relationship: is_conjugate_acid_of CHEBI:38439 ! N-acetyl-D-glucosaminate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LZKNVSNNPRQZJB-DBRKOABJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "237.20720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "237.08485" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O" xsd:string [Term] id: CHEBI:16958 name: beta-alanine namespace: chebi_ontology alt_id: CHEBI:10343 alt_id: CHEBI:12389 alt_id: CHEBI:22821 alt_id: CHEBI:41050 def: "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position." [] subset: 3_STAR synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-aminopropanoic acid" RELATED [ChEBI] synonym: "3-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "bAla" RELATED [ChEBI] synonym: "BETA-ALANINE" EXACT [PDBeChem] synonym: "beta-Alanine" EXACT [KEGG_COMPOUND] synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "beta-aminopropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "H-beta-Ala-OH" RELATED [ChEBI] synonym: "omega-aminopropionic acid" RELATED [ChEBI] xref: Beilstein:906793 {source="Beilstein"} xref: CAS:107-95-9 {source="ChemIDplus"} xref: CAS:107-95-9 {source="KEGG COMPOUND"} xref: CAS:107-95-9 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03107 xref: Gmelin:49614 {source="Gmelin"} xref: HMDB:HMDB0000056 xref: KEGG:C00099 xref: KEGG:D07561 xref: KNApSAcK:C00001333 xref: MetaCyc:B-ALANINE xref: PDBeChem:BAL xref: PMID:11139233 {source="Europe PMC"} xref: PMID:11850512 {source="Europe PMC"} xref: PMID:12107759 {source="Europe PMC"} xref: PMID:12887142 {source="Europe PMC"} xref: PMID:14363188 {source="Europe PMC"} xref: PMID:16934791 {source="Europe PMC"} xref: PMID:18528519 {source="Europe PMC"} xref: PMID:18613640 {source="Europe PMC"} xref: PMID:19239140 {source="Europe PMC"} xref: PMID:19955842 {source="Europe PMC"} xref: PMID:20199122 {source="Europe PMC"} xref: PMID:20386120 {source="Europe PMC"} xref: PMID:20479615 {source="Europe PMC"} xref: PMID:20994958 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:906793 {source="Reaxys"} xref: Wikipedia:Beta-Alanine is_a: CHEBI:33706 ! beta-amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35222 ! inhibitor relationship: has_role CHEBI:48705 ! agonist relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:63070 ! beta-alaninate relationship: is_tautomer_of CHEBI:57966 ! beta-alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCMIRNVEIXFBKS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCC(O)=O" xsd:string [Term] id: CHEBI:16966 name: heteroglycan namespace: chebi_ontology alt_id: CHEBI:14394 alt_id: CHEBI:24534 alt_id: CHEBI:5688 def: "A polysaccharide composed of two or more different types of monosaccharides," [] subset: 3_STAR synonym: "Heteroglycan" EXACT [KEGG_COMPOUND] synonym: "heteroglycans" RELATED [ChEBI] synonym: "Heteropolysaccharide" RELATED [KEGG_COMPOUND] xref: KEGG:C01923 is_a: CHEBI:18154 ! polysaccharide [Term] id: CHEBI:16976 name: hygromycin B namespace: chebi_ontology alt_id: CHEBI:14426 alt_id: CHEBI:24752 alt_id: CHEBI:43202 alt_id: CHEBI:5821 subset: 3_STAR synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Antibiotic A-396-II" RELATED [KEGG_COMPOUND] synonym: "HYGROMYCIN B" EXACT [PDBeChem] synonym: "Hygromycin B" EXACT [KEGG_COMPOUND] synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI] xref: Beilstein:6755837 {source="Beilstein"} xref: CAS:31282-04-9 {source="ChemIDplus"} xref: CAS:31282-04-9 {source="KEGG COMPOUND"} xref: KEGG:C01925 xref: PDBeChem:HYG is_a: CHEBI:24753 ! hygromycin is_a: CHEBI:71989 ! ortho ester relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: is_conjugate_base_of CHEBI:57971 ! hygromycin B(3+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H37N3O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRRNUXAQVGOGFE-NZSRVPFOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "527.52010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "527.23264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" xsd:string [Term] id: CHEBI:16977 name: L-alanine namespace: chebi_ontology alt_id: CHEBI:13069 alt_id: CHEBI:21216 alt_id: CHEBI:40734 alt_id: CHEBI:40735 alt_id: CHEBI:46308 alt_id: CHEBI:6171 def: "The L-enantiomer of alanine." [] subset: 3_STAR synonym: "(2S)-2-aminopropanoic acid" RELATED [IUPAC] synonym: "(S)-2-aminopropanoic acid" RELATED [ChEBI] synonym: "(S)-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "A" RELATED [ChEBI] synonym: "Ala" RELATED [NIST_Chemistry_WebBook] synonym: "ALANINE" RELATED [PDBeChem] synonym: "L-2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-Alanin" RELATED [ChEBI] synonym: "L-Alanine" EXACT [KEGG_COMPOUND] synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "L-alpha-Alanine" RELATED [KEGG_COMPOUND] synonym: "L-alpha-alanine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1720248 {source="Beilstein"} xref: CAS:56-41-7 {source="ChemIDplus"} xref: CAS:56-41-7 {source="KEGG COMPOUND"} xref: CAS:56-41-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:4255 {source="DrugCentral"} xref: DrugBank:DB00160 xref: ECMDB:ECMDB00161 xref: Gmelin:49628 {source="Gmelin"} xref: HMDB:HMDB0000161 xref: KEGG:C00041 xref: KEGG:D00012 xref: KNApSAcK:C00001332 xref: MetaCyc:ALPHA-ALANINE xref: PDBeChem:ALA_LFOH xref: PMID:18235971 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:3275662 {source="Europe PMC"} xref: Reaxys:1720248 {source="Reaxys"} xref: Wikipedia:Alanine xref: YMDB:YMDB00154 is_a: CHEBI:16449 ! alanine is_a: CHEBI:26463 ! pyruvate family amino acid relationship: has_role CHEBI:77881 ! EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:32431 ! L-alaninate relationship: is_conjugate_base_of CHEBI:32432 ! L-alaninium relationship: is_enantiomer_of CHEBI:15570 ! D-alanine relationship: is_tautomer_of CHEBI:57972 ! L-alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16988 name: D-ribose namespace: chebi_ontology alt_id: CHEBI:13011 alt_id: CHEBI:21078 def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde." [] subset: 3_STAR synonym: "D-Rib" RELATED [JCBN] synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB01936 xref: PMID:24404872 {source="Europe PMC"} xref: PMID:24752650 {source="Europe PMC"} is_a: CHEBI:33942 ! ribose relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_enantiomer_of CHEBI:46997 ! L-ribose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:16991 name: deoxyribonucleic acid namespace: chebi_ontology alt_id: CHEBI:13302 alt_id: CHEBI:21123 alt_id: CHEBI:33698 alt_id: CHEBI:4291 def: "High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms." [] subset: 3_STAR synonym: "(Deoxyribonucleotide)m" RELATED [KEGG_COMPOUND] synonym: "(Deoxyribonucleotide)n" RELATED [KEGG_COMPOUND] synonym: "(Deoxyribonucleotide)n+m" RELATED [KEGG_COMPOUND] synonym: "Deoxyribonucleic acid" EXACT [KEGG_COMPOUND] synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC] synonym: "deoxyribonucleic acids" RELATED [ChEBI] synonym: "Desoxyribonukleinsaeure" RELATED [ChEBI] synonym: "desoxyribose nucleic acid" RELATED [ChemIDplus] synonym: "DNA" RELATED [UniProt] synonym: "DNA" RELATED [KEGG_COMPOUND] synonym: "DNA" RELATED [IUPAC] synonym: "DNAn" RELATED [KEGG_COMPOUND] synonym: "DNAn+1" RELATED [KEGG_COMPOUND] synonym: "DNS" RELATED [ChEBI] synonym: "thymus nucleic acid" RELATED [ChEBI] xref: CAS:9007-49-2 {source="ChemIDplus"} xref: CAS:9007-49-2 {source="KEGG COMPOUND"} xref: KEGG:C00039 is_a: CHEBI:33696 ! nucleic acid relationship: has_part CHEBI:33793 ! canonical deoxyribonucleoside residue relationship: has_part CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:16998 name: D-phenylalanine namespace: chebi_ontology alt_id: CHEBI:13007 alt_id: CHEBI:21067 alt_id: CHEBI:42207 alt_id: CHEBI:4224 def: "The D-enantiomer of phenylalanine." [] subset: 3_STAR synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Phe" RELATED [ChEBI] synonym: "D-PHENYLALANINE" EXACT [PDBeChem] synonym: "D-Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC] synonym: "DPN" RELATED [PDBeChem] synonym: "phenylalanine D-form" RELATED [ChemIDplus] xref: Beilstein:2804068 {source="Beilstein"} xref: CAS:673-06-3 {source="KEGG COMPOUND"} xref: CAS:673-06-3 {source="ChemIDplus"} xref: DrugBank:DB02556 xref: ECMDB:ECMDB20144 xref: Gmelin:83219 {source="Gmelin"} xref: KEGG:C02265 xref: MetaCyc:CPD-216 xref: PDBeChem:DPN xref: PMID:22382026 {source="Europe PMC"} xref: PMID:22397264 {source="Europe PMC"} xref: PMID:24464217 {source="Europe PMC"} xref: PMID:7114516 {source="Europe PMC"} xref: Reaxys:2804068 {source="Reaxys"} xref: YMDB:YMDB00995 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28044 ! phenylalanine relationship: is_conjugate_acid_of CHEBI:32494 ! D-phenylalaninate relationship: is_conjugate_base_of CHEBI:32495 ! D-phenylalaninium relationship: is_enantiomer_of CHEBI:17295 ! L-phenylalanine relationship: is_tautomer_of CHEBI:57981 ! D-phenylalanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.18918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:17016 name: L-methionine S-oxide namespace: chebi_ontology alt_id: CHEBI:13142 alt_id: CHEBI:21361 alt_id: CHEBI:6272 subset: 3_STAR synonym: "(2S)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "L-Methionine S-oxide" EXACT [KEGG_COMPOUND] synonym: "L-methionine S-oxide" EXACT IUPAC_NAME [IUPAC] synonym: "L-methionine sulfoxide" RELATED [ChemIDplus] synonym: "methionine S-oxide" RELATED [ChemIDplus] xref: Beilstein:1723794 {source="Beilstein"} xref: CAS:3226-65-1 {source="ChemIDplus"} xref: CAS:3226-65-1 {source="KEGG COMPOUND"} xref: KEGG:C02989 is_a: CHEBI:49033 ! methionine S-oxide relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QEFRNWWLZKMPFJ-YGVKFDHGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.21178" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.04596" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(=O)CC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:17051 name: fluoride namespace: chebi_ontology alt_id: CHEBI:14271 alt_id: CHEBI:49593 alt_id: CHEBI:5113 subset: 3_STAR synonym: "F(-)" RELATED [IUPAC] synonym: "F-" RELATED [KEGG_COMPOUND] synonym: "Fluoride" EXACT [KEGG_COMPOUND] synonym: "fluoride" EXACT [UniProt] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "FLUORIDE ION" RELATED [PDBeChem] synonym: "Fluoride ion" RELATED [KEGG_COMPOUND] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Fluorine anion" RELATED [NIST_Chemistry_WebBook] xref: CAS:16984-48-8 {source="NIST Chemistry WebBook"} xref: CAS:16984-48-8 {source="ChemIDplus"} xref: Gmelin:14905 {source="Gmelin"} xref: KEGG:C00742 xref: PDBeChem:F is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36895 ! monoatomic fluorine relationship: is_conjugate_base_of CHEBI:29228 ! hydrogen fluoride property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/FH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRHYYFGTRYWZRS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.99895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F-]" xsd:string [Term] id: CHEBI:17053 name: L-aspartic acid namespace: chebi_ontology alt_id: CHEBI:21247 alt_id: CHEBI:40853 alt_id: CHEBI:40900 alt_id: CHEBI:40913 alt_id: CHEBI:40942 alt_id: CHEBI:6193 def: "The L-enantiomer of aspartic acid." [] subset: 3_STAR synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-aminobutanedioic acid" RELATED [ChEBI] synonym: "(S)-2-aminosuccinic acid" RELATED [ChEBI] synonym: "2-Aminosuccinic acid" RELATED [KEGG_COMPOUND] synonym: "Asp" RELATED [ChEBI] synonym: "ASPARTIC ACID" RELATED [PDBeChem] synonym: "D" RELATED [ChEBI] synonym: "L-Asparaginsaeure" RELATED [ChEBI] synonym: "L-Aspartic acid" EXACT [KEGG_COMPOUND] synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1723530 {source="Beilstein"} xref: CAS:56-84-8 {source="KEGG COMPOUND"} xref: CAS:56-84-8 {source="NIST Chemistry WebBook"} xref: CAS:56-84-8 {source="ChemIDplus"} xref: Drug_Central:1550 {source="DrugCentral"} xref: DrugBank:DB00128 xref: ECMDB:ECMDB00191 xref: Gmelin:3333 {source="Gmelin"} xref: HMDB:HMDB0000191 xref: KEGG:C00049 xref: KEGG:D00013 xref: KNApSAcK:C00001342 xref: MetaCyc:L-ASPARTATE xref: PDBeChem:ASP xref: PMID:11568288 {source="Europe PMC"} xref: PMID:21359215 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1723530 {source="Reaxys"} xref: YMDB:YMDB00896 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:22660 ! aspartic acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29991 ! L-aspartate(1-) relationship: is_enantiomer_of CHEBI:17364 ! D-aspartic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKLJMWTZIZZHCS-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.10270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.03751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:17061 name: D-glutamine namespace: chebi_ontology alt_id: CHEBI:12980 alt_id: CHEBI:21024 alt_id: CHEBI:4184 def: "The D-enantiomer of glutamine." [] subset: 3_STAR synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI] synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "D-Glutamin" RELATED [ChEBI] synonym: "D-Glutamine" EXACT [KEGG_COMPOUND] synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "DGN" RELATED [PDBeChem] xref: Beilstein:1723796 {source="Beilstein"} xref: CAS:5959-95-5 {source="KEGG COMPOUND"} xref: CAS:5959-95-5 {source="ChemIDplus"} xref: DrugBank:DB02174 xref: ECMDB:ECMDB03423 xref: Gmelin:1318700 {source="Gmelin"} xref: HMDB:HMDB0003423 xref: KEGG:C00819 xref: MetaCyc:GLUTAMIDE xref: Patent:WO2011109119 xref: PDBeChem:DGN xref: PMID:21048866 {source="Europe PMC"} xref: PMID:21182880 {source="Europe PMC"} xref: PMID:22291598 {source="Europe PMC"} xref: PMID:3697715 {source="Europe PMC"} xref: PMID:7197365 {source="Europe PMC"} xref: Reaxys:1723796 {source="Reaxys"} xref: YMDB:YMDB00990 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28300 ! glutamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32672 ! D-glutaminate relationship: is_conjugate_base_of CHEBI:32673 ! D-glutaminium relationship: is_enantiomer_of CHEBI:18050 ! L-glutamine relationship: is_tautomer_of CHEBI:58000 ! D-glutamine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(O)[C@H](N)CCC(=O)N" xsd:string [Term] id: CHEBI:17062 name: primary aliphatic amine namespace: chebi_ontology alt_id: CHEBI:13431 alt_id: CHEBI:8749 subset: 3_STAR synonym: "primary aliphatic amines" RELATED [ChEBI] synonym: "RCH2NH2" RELATED [KEGG_COMPOUND] synonym: "RCH2NH2" RELATED [ChEBI] xref: KEGG:C00375 is_a: CHEBI:32877 ! primary amine relationship: is_conjugate_base_of CHEBI:58001 ! primary aliphatic ammonium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4NR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.04920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.03437" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC[*]" xsd:string [Term] id: CHEBI:17087 name: ketone namespace: chebi_ontology alt_id: CHEBI:13427 alt_id: CHEBI:13646 alt_id: CHEBI:24974 alt_id: CHEBI:6127 alt_id: CHEBI:8742 def: "A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H)." [] subset: 3_STAR synonym: "a ketone" RELATED [UniProt] synonym: "cetone" RELATED [ChEBI] synonym: "Keton" RELATED [ChEBI] synonym: "Ketone" EXACT [KEGG_COMPOUND] synonym: "ketones" EXACT IUPAC_NAME [IUPAC] synonym: "ketones" RELATED [ChEBI] synonym: "R-CO-R'" RELATED [KEGG_COMPOUND] xref: KEGG:C01450 xref: Wikipedia:Ketone is_a: CHEBI:36586 ! carbonyl compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "COR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C([*])=O" xsd:string [Term] id: CHEBI:17089 name: glycoprotein namespace: chebi_ontology alt_id: CHEBI:14349 alt_id: CHEBI:5481 alt_id: CHEBI:5493 def: "A compound in which a carbohydrate component is covalently bound to a protein component." [] subset: 3_STAR synonym: "glicoproteina" RELATED [ChEBI] synonym: "glicoproteinas" RELATED [ChEBI] synonym: "Glycoprotein" EXACT [KEGG_COMPOUND] synonym: "glycoproteine" RELATED [ChEBI] synonym: "glycoproteines" RELATED [ChEBI] synonym: "glycoproteins" EXACT IUPAC_NAME [IUPAC] synonym: "Glykoprotein" RELATED [ChEBI] synonym: "Glykoproteine" RELATED [ChEBI] xref: KEGG:C00326 is_a: CHEBI:33837 ! conjugated protein is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:17111 name: 5-O-phosphono-alpha-D-ribofuranosyl diphosphate namespace: chebi_ontology alt_id: CHEBI:12159 alt_id: CHEBI:12160 alt_id: CHEBI:20625 alt_id: CHEBI:2121 alt_id: CHEBI:45139 def: "A derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position." [] subset: 3_STAR synonym: "5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "5-Phospho-alpha-D-ribose 1-diphosphate" RELATED [KEGG_COMPOUND] synonym: "5-Phosphoribosyl 1-pyrophosphate" RELATED [KEGG_COMPOUND] synonym: "5-Phosphoribosyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus] synonym: "ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID" RELATED [PDBeChem] synonym: "phosphoribosyl pyrophosphate" RELATED [ChemIDplus] synonym: "phosphoribosylpyrophosphate" RELATED [ChEBI] synonym: "PRib-PP" RELATED [CBN] synonym: "PRPP" RELATED [KEGG_COMPOUND] xref: Beilstein:60403 {source="Beilstein"} xref: CAS:7540-64-9 {source="ChemIDplus"} xref: DrugBank:DB01632 xref: HMDB:HMDB0000280 xref: KEGG:C00119 xref: KNApSAcK:C00007296 xref: MetaCyc:PRPP xref: PDBeChem:PRP xref: PMID:22264286 {source="Europe PMC"} xref: PMID:23509005 {source="Europe PMC"} xref: PMID:23734909 {source="Europe PMC"} xref: Reaxys:60403 {source="Reaxys"} is_a: CHEBI:48956 ! 5-O-phosphono-D-ribofuranosyl diphosphate relationship: has_functional_parent CHEBI:45506 ! alpha-D-ribose relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58017 ! 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H13O14P3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PQGCEDQWHSBAJP-TXICZTDVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "390.06960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "389.95182" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" xsd:string [Term] id: CHEBI:17115 name: L-serine namespace: chebi_ontology alt_id: CHEBI:13167 alt_id: CHEBI:21387 alt_id: CHEBI:45440 alt_id: CHEBI:45451 alt_id: CHEBI:45590 alt_id: CHEBI:45597 alt_id: CHEBI:45677 alt_id: CHEBI:6301 def: "The L-enantiomer of serine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "(S)-(-)-serine" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-2-amino-3-hydroxypropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha-Amino-beta-hydroxypropionic acid" RELATED [HMDB] synonym: "(S)-serine" RELATED [ChemIDplus] synonym: "beta-Hydroxy-L-alanine" RELATED [HMDB] synonym: "beta-Hydroxyalanine" RELATED [HMDB] synonym: "L-(-)-serine" RELATED [NIST_Chemistry_WebBook] synonym: "L-2-Amino-3-hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-3-Hydroxy-2-aminopropionic acid" RELATED [HMDB] synonym: "L-3-Hydroxy-alanine" RELATED [KEGG_COMPOUND] synonym: "L-Ser" RELATED [DrugBank] synonym: "L-Serin" RELATED [ChEBI] synonym: "L-Serine" EXACT [KEGG_COMPOUND] synonym: "L-serine" EXACT IUPAC_NAME [IUPAC] synonym: "S" RELATED [ChEBI] synonym: "Ser" RELATED [ChEBI] synonym: "SERINE" RELATED [PDBeChem] synonym: "Serine" RELATED [KEGG_COMPOUND] xref: Beilstein:1721404 {source="Beilstein"} xref: CAS:56-45-1 {source="KEGG COMPOUND"} xref: CAS:56-45-1 {source="NIST Chemistry WebBook"} xref: CAS:56-45-1 {source="ChemIDplus"} xref: Drug_Central:4127 {source="DrugCentral"} xref: DrugBank:DB00133 xref: ECMDB:ECMDB00187 xref: Gmelin:2570 {source="Gmelin"} xref: HMDB:HMDB0000187 xref: KEGG:C00065 xref: KEGG:D00016 xref: KNApSAcK:C00001393 xref: MetaCyc:SER xref: PDBeChem:SER xref: PMID:1650428 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:19062365 {source="Europe PMC"} xref: PMID:21956576 {source="Europe PMC"} xref: PMID:22265470 {source="Europe PMC"} xref: PMID:22393170 {source="Europe PMC"} xref: PMID:22547037 {source="Europe PMC"} xref: PMID:22566084 {source="Europe PMC"} xref: PMID:22566694 {source="Europe PMC"} xref: Reaxys:1721404 {source="Reaxys"} xref: Wikipedia:L-serine xref: YMDB:YMDB00112 is_a: CHEBI:17822 ! serine is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32836 ! L-serinate relationship: is_conjugate_base_of CHEBI:32837 ! L-serinium relationship: is_enantiomer_of CHEBI:16523 ! D-serine relationship: is_tautomer_of CHEBI:33384 ! L-serine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.09262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CO)C(O)=O" xsd:string [Term] id: CHEBI:17120 name: hexanoate namespace: chebi_ontology alt_id: CHEBI:14398 alt_id: CHEBI:24569 def: "A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid)." [] subset: 3_STAR synonym: "1-hexanoate" RELATED [ChEBI] synonym: "1-pentacarboxylate" RELATED [ChEBI] synonym: "1-pentanecarboxylate" RELATED [ChEBI] synonym: "butylacetate" RELATED [ChEBI] synonym: "caproate" RELATED [ChEBI] synonym: "capronate" RELATED [ChEBI] synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC] synonym: "hexanoate" EXACT [UniProt] synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC] synonym: "hexoate" RELATED [ChEBI] synonym: "hexylate" RELATED [ChEBI] synonym: "n-caproate" RELATED [ChEBI] synonym: "n-hexanoate" RELATED [ChEBI] synonym: "n-hexoate" RELATED [ChEBI] synonym: "n-hexylate" RELATED [ChEBI] synonym: "nPnCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "pentanecarboxylate" RELATED [ChEBI] synonym: "pentylformate" RELATED [ChEBI] xref: Beilstein:3601453 {source="Beilstein"} xref: CAS:151-33-7 {source="Beilstein"} xref: ECMDB:ECMDB21229 xref: Gmelin:326340 {source="Gmelin"} xref: KEGG:C01585 xref: MetaCyc:HEXANOATE is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78116 ! fatty acid anion 6:0 relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30776 ! hexanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUZZWVXGSFPDMH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.15034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.07645" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC([O-])=O" xsd:string [Term] id: CHEBI:17137 name: hydrogensulfite namespace: chebi_ontology alt_id: CHEBI:13367 alt_id: CHEBI:5598 subset: 3_STAR synonym: "[SO2(OH)](-)" RELATED [IUPAC] synonym: "Bisulfite" RELATED [KEGG_COMPOUND] synonym: "bisulfite" RELATED [ChemIDplus] synonym: "bisulphite" RELATED [ChemIDplus] synonym: "HSO3(-)" RELATED [IUPAC] synonym: "HSO3-" RELATED [KEGG_COMPOUND] synonym: "Hydrogen sulfite" RELATED [KEGG_COMPOUND] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrosulfite anion" RELATED [ChemIDplus] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC] xref: CAS:15181-46-1 {source="KEGG COMPOUND"} xref: CAS:15181-46-1 {source="ChemIDplus"} xref: Gmelin:1455 {source="Gmelin"} xref: KEGG:C11481 xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17359 ! sulfite relationship: is_conjugate_base_of CHEBI:48854 ! sulfurous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS([O-])=O" xsd:string [Term] id: CHEBI:17154 name: nicotinamide namespace: chebi_ontology alt_id: CHEBI:14645 alt_id: CHEBI:25521 alt_id: CHEBI:44258 alt_id: CHEBI:7556 def: "A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group." [] subset: 3_STAR synonym: "3-carbamoylpyridine" RELATED [ChemIDplus] synonym: "3-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxamide" RELATED [ChemIDplus] synonym: "beta-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "m-(aminocarbonyl)pyridine" RELATED [ChemIDplus] synonym: "niacin" RELATED [ChEBI] synonym: "Niacinamide" RELATED [KEGG_COMPOUND] synonym: "niamide" RELATED [ChemIDplus] synonym: "Nicotinamid" RELATED [ChEBI] synonym: "nicotinamida" RELATED INN [WHO_MedNet] synonym: "nicotinamide" EXACT [UniProt] synonym: "nicotinamide" RELATED INN [WHO_MedNet] synonym: "nicotinamidum" RELATED INN [WHO_MedNet] synonym: "nicotine acid amide" RELATED [ChemIDplus] synonym: "nicotine amide" RELATED [ChemIDplus] synonym: "nicotinic acid amide" RELATED [ChemIDplus] synonym: "nicotinic amide" RELATED [ChemIDplus] synonym: "Nicotinsaeureamid" RELATED [ChEBI] synonym: "nicotylamide" RELATED [ChemIDplus] synonym: "Nikotinamid" RELATED [ChemIDplus] synonym: "Nikotinsaeureamid" RELATED [ChEBI] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-3-carboxylic acid amide" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChemIDplus] synonym: "Vitamin PP" RELATED [KEGG_COMPOUND] xref: Beilstein:383619 {source="Beilstein"} xref: CAS:98-92-0 {source="ChemIDplus"} xref: CAS:98-92-0 {source="NIST Chemistry WebBook"} xref: CAS:98-92-0 {source="KEGG COMPOUND"} xref: Drug_Central:1906 {source="DrugCentral"} xref: DrugBank:DB02701 xref: FooDB:FDB012485 xref: Gmelin:3336 {source="Gmelin"} xref: HMDB:HMDB0001406 xref: KEGG:C00153 xref: KEGG:D00036 xref: KNApSAcK:C00000209 xref: LINCS:LSM-5428 xref: MetaCyc:NIACINAMIDE xref: Patent:US2904552 xref: Patent:US2993051 xref: PDBeChem:NCA xref: PMID:10884473 {source="Europe PMC"} xref: PMID:11355130 {source="Europe PMC"} xref: PMID:11814060 {source="Europe PMC"} xref: PMID:12014919 {source="Europe PMC"} xref: PMID:12487919 {source="Europe PMC"} xref: PMID:12519385 {source="Europe PMC"} xref: PMID:12709297 {source="Europe PMC"} xref: PMID:12782109 {source="Europe PMC"} xref: PMID:12890690 {source="Europe PMC"} xref: PMID:14729974 {source="Europe PMC"} xref: PMID:14757966 {source="Europe PMC"} xref: PMID:14871431 {source="Europe PMC"} xref: PMID:15497767 {source="Europe PMC"} xref: PMID:15563975 {source="Europe PMC"} xref: PMID:15780941 {source="Europe PMC"} xref: PMID:15807725 {source="Europe PMC"} xref: PMID:15834926 {source="Europe PMC"} xref: PMID:15995937 {source="Europe PMC"} xref: PMID:16029679 {source="Europe PMC"} xref: PMID:16209160 {source="Europe PMC"} xref: PMID:16596767 {source="Europe PMC"} xref: PMID:16766489 {source="Europe PMC"} xref: PMID:16871361 {source="Europe PMC"} xref: PMID:17021258 {source="Europe PMC"} xref: PMID:17129213 {source="Europe PMC"} xref: PMID:18234191 {source="Europe PMC"} xref: PMID:18316796 {source="Europe PMC"} xref: PMID:18368629 {source="Europe PMC"} xref: PMID:18373238 {source="Europe PMC"} xref: PMID:18389009 {source="Europe PMC"} xref: PMID:18514428 {source="Europe PMC"} xref: PMID:18930755 {source="Europe PMC"} xref: PMID:18987186 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19539713 {source="Europe PMC"} xref: PMID:19544437 {source="Europe PMC"} xref: PMID:2026685 {source="Europe PMC"} xref: PMID:21503886 {source="Europe PMC"} xref: PMID:21891976 {source="Europe PMC"} xref: PMID:21918528 {source="Europe PMC"} xref: PMID:21926578 {source="Europe PMC"} xref: PMID:22067079 {source="Europe PMC"} xref: PMID:22160932 {source="Europe PMC"} xref: PMID:22207684 {source="Europe PMC"} xref: PMID:22232263 {source="Europe PMC"} xref: PMID:22281243 {source="Europe PMC"} xref: PMID:22359146 {source="Europe PMC"} xref: PMID:22361740 {source="Europe PMC"} xref: PMID:22407380 {source="Europe PMC"} xref: PMID:22456321 {source="Europe PMC"} xref: PMID:22536229 {source="Europe PMC"} xref: PMID:22543086 {source="Europe PMC"} xref: PMID:22626821 {source="Europe PMC"} xref: PMID:22699421 {source="Europe PMC"} xref: PMID:22709272 {source="Europe PMC"} xref: PMID:22763693 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23016598 {source="Europe PMC"} xref: PMID:23028781 {source="Europe PMC"} xref: PMID:23043891 {source="Europe PMC"} xref: PMID:23047329 {source="Europe PMC"} xref: PMID:24027187 {source="Europe PMC"} xref: PMID:24077178 {source="Europe PMC"} xref: PMID:24559077 {source="Europe PMC"} xref: PMID:24635573 {source="Europe PMC"} xref: PMID:25504347 {source="Europe PMC"} xref: PMID:25561219 {source="Europe PMC"} xref: PMID:31710686 {source="Europe PMC"} xref: PMID:32249824 {source="Europe PMC"} xref: PMID:33196157 {source="Europe PMC"} xref: PMID:33471934 {source="Europe PMC"} xref: PMID:8620561 {source="Europe PMC"} xref: PMID:8767167 {source="Europe PMC"} xref: PMID:9518388 {source="Europe PMC"} xref: Reaxys:383619 {source="Reaxys"} xref: Wikipedia:Nicotinamide is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:26416 ! pyridine alkaloid relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:62913 ! EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:71181 ! Sir2 inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFPAKSUCGFBDDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.12472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1cccnc1" xsd:string [Term] id: CHEBI:17158 name: methylglyoxal namespace: chebi_ontology alt_id: CHEBI:11643 alt_id: CHEBI:14599 alt_id: CHEBI:25303 alt_id: CHEBI:6875 def: "A 2-oxo aldehyde derived from propanal." [] subset: 3_STAR synonym: "1,2-propanedione" RELATED [NIST_Chemistry_WebBook] synonym: "2-Ketopropionaldehyde" RELATED [KEGG_COMPOUND] synonym: "2-Oxopropanal" RELATED [KEGG_COMPOUND] synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus] synonym: "acetylformaldehyde" RELATED [ChemIDplus] synonym: "acetylformyl" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-ketopropionaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "CH3COCHO" RELATED [NIST_Chemistry_WebBook] synonym: "Methylglyoxal" EXACT [KEGG_COMPOUND] synonym: "methylglyoxal" EXACT [UniProt] synonym: "Pyruvaldehyde" RELATED [KEGG_COMPOUND] synonym: "Pyruvic aldehyde" RELATED [KEGG_COMPOUND] xref: Beilstein:906750 {source="Beilstein"} xref: CAS:78-98-8 {source="ChemIDplus"} xref: CAS:78-98-8 {source="NIST Chemistry WebBook"} xref: CAS:78-98-8 {source="KEGG COMPOUND"} xref: KEGG:C00546 xref: KNApSAcK:C00007562 xref: PMID:10373458 {source="Europe PMC"} xref: PMID:10723098 {source="Europe PMC"} xref: PMID:11504881 {source="Europe PMC"} xref: PMID:15520007 {source="Europe PMC"} xref: PMID:17103372 {source="Europe PMC"} xref: PMID:19202315 {source="Europe PMC"} xref: PMID:20096340 {source="Europe PMC"} xref: PMID:22983866 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:23845007 {source="Europe PMC"} xref: PMID:24040205 {source="Europe PMC"} xref: PMID:24168114 {source="Europe PMC"} xref: PMID:26861824 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} xref: Reaxys:906750 {source="Reaxys"} xref: Wikipedia:Methylglyoxal is_a: CHEBI:26282 ! propanals is_a: CHEBI:27659 ! 2-oxo aldehyde relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AIJULSRZWUXGPQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.06266" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(C)=O" xsd:string [Term] id: CHEBI:171664 name: antiamoebic agent namespace: chebi_ontology def: "An antiparasitic agent which is effective against amoeba, a genus of single-celled amoeboids in the family Amoebidae." [] subset: 3_STAR synonym: "amebicide" RELATED [ChEBI] synonym: "amebicides" RELATED [ChEBI] synonym: "amoebicide" RELATED [ChEBI] synonym: "amoebicides" RELATED [ChEBI] synonym: "anti-amoebic agent" RELATED [ChEBI] synonym: "anti-amoebic agents" RELATED [ChEBI] synonym: "anti-amoebic drug" RELATED [ChEBI] synonym: "anti-amoebic drugs" RELATED [ChEBI] synonym: "antiamoebic" RELATED [ChEBI] synonym: "antiamoebic agents" RELATED [ChEBI] synonym: "antiamoebic drug" RELATED [ChEBI] synonym: "antiamoebic drugs" RELATED [ChEBI] synonym: "antiamoebics" RELATED [ChEBI] is_a: CHEBI:35442 ! antiparasitic agent [Term] id: CHEBI:171741 name: cerulenin namespace: chebi_ontology alt_id: CHEBI:29552 def: "An epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function." [] subset: 3_STAR synonym: "(2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide" RELATED [ChEMBL] synonym: "(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide" RELATED [ChEMBL] synonym: "(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "Cerulenin" EXACT [KEGG_COMPOUND] xref: Beilstein:4807182 {source="Beilstein"} xref: CAS:17397-89-6 {source="ChemIDplus"} xref: CAS:17397-89-6 {source="KEGG COMPOUND"} xref: Drug_Central:578 {source="DrugCentral"} xref: DrugBank:DB01034 xref: KEGG:C12058 xref: KNApSAcK:C00018711 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:32955 ! epoxide relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35441 ! antiinfective agent relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:50185 ! fatty acid synthesis inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GVEZIHKRYBHEFX-NQQPLRFYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.26830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.12084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@]1([H])C(=O)CC\\C=C\\C\\C=C\\C)C(N)=O" xsd:string [Term] id: CHEBI:17188 name: nucleoside 5'-monophosphate namespace: chebi_ontology alt_id: CHEBI:14676 alt_id: CHEBI:25607 alt_id: CHEBI:7439 alt_id: CHEBI:7653 alt_id: CHEBI:7654 subset: 3_STAR synonym: "NMP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside monophosphate" RELATED [ChEBI] synonym: "nucleoside monophosphates" RELATED [ChEBI] synonym: "Nucleoside phosphate" RELATED [KEGG_COMPOUND] xref: KEGG:C01329 xref: KEGG:C02520 is_a: CHEBI:25608 ! nucleoside phosphate relationship: is_conjugate_acid_of CHEBI:58043 ! nucleoside 5'-monophosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "213.103" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.01641" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O" xsd:string [Term] id: CHEBI:17191 name: L-isoleucine namespace: chebi_ontology alt_id: CHEBI:13127 alt_id: CHEBI:21344 alt_id: CHEBI:43290 alt_id: CHEBI:43342 alt_id: CHEBI:43366 alt_id: CHEBI:6255 def: "The L-enantiomer of isoleucine." [] subset: 3_STAR synonym: "(2S,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-methylvaleric acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-beta-methylvaleric acid" RELATED [NIST_Chemistry_WebBook] synonym: "I" RELATED [ChEBI] synonym: "Ile" RELATED [ChEBI] synonym: "ISOLEUCINE" RELATED [PDBeChem] synonym: "L-Isoleucine" EXACT [KEGG_COMPOUND] synonym: "L-isoleucine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721792 {source="Beilstein"} xref: CAS:73-32-5 {source="KEGG COMPOUND"} xref: CAS:73-32-5 {source="ChemIDplus"} xref: CAS:73-32-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:4129 {source="DrugCentral"} xref: DrugBank:DB00167 xref: ECMDB:ECMDB00172 xref: Gmelin:486381 {source="Gmelin"} xref: HMDB:HMDB0000172 xref: KEGG:C00407 xref: KEGG:D00065 xref: KNApSAcK:C00001374 xref: MetaCyc:ILE xref: PDBeChem:ILE xref: PMID:14651987 {source="Europe PMC"} xref: PMID:16140883 {source="Europe PMC"} xref: PMID:17299083 {source="Europe PMC"} xref: PMID:17409434 {source="Europe PMC"} xref: PMID:22298573 {source="Europe PMC"} xref: PMID:24284437 {source="Europe PMC"} xref: PMID:24406630 {source="Europe PMC"} xref: PMID:24738868 {source="Europe PMC"} xref: PMID:24831709 {source="Europe PMC"} xref: Reaxys:1721792 {source="Reaxys"} xref: Wikipedia:Isoleucine xref: YMDB:YMDB00038 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:24898 ! isoleucine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32604 ! L-isoleucinate relationship: is_conjugate_base_of CHEBI:32605 ! L-isoleucinium relationship: is_enantiomer_of CHEBI:27730 ! D-isoleucine relationship: is_tautomer_of CHEBI:58045 ! L-isoleucine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGPKZVBTJJNPAG-WHFBIAKZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.175" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([C@H]([C@H](CC)C)N)=O" xsd:string [Term] id: CHEBI:17196 name: L-asparagine namespace: chebi_ontology alt_id: CHEBI:13083 alt_id: CHEBI:21242 alt_id: CHEBI:40902 alt_id: CHEBI:6191 def: "An optically active form of asparagine having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN] synonym: "(S)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI] synonym: "(S)-Asparagine" RELATED [DrugBank] synonym: "2-Aminosuccinamic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-aminosuccinamic acid" RELATED [ChemIDplus] synonym: "Asn" RELATED [NIST_Chemistry_WebBook] synonym: "ASPARAGINE" RELATED [PDBeChem] synonym: "Aspartamic acid" RELATED [DrugBank] synonym: "L-2-aminosuccinamic acid" RELATED [ChemIDplus] synonym: "L-Asparagin" RELATED [ChEBI] synonym: "L-Asparagine" EXACT [KEGG_COMPOUND] synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC] synonym: "L-aspartic acid beta-amide" RELATED [ChEBI] synonym: "N" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1723527 {source="Beilstein"} xref: CAS:70-47-3 {source="KEGG COMPOUND"} xref: CAS:70-47-3 {source="NIST Chemistry WebBook"} xref: CAS:70-47-3 {source="ChemIDplus"} xref: Drug_Central:4126 {source="DrugCentral"} xref: DrugBank:DB00174 xref: ECMDB:ECMDB00168 xref: FooDB:FDB000787 xref: Gmelin:3334 {source="Gmelin"} xref: HMDB:HMDB0000168 xref: KEGG:C00152 xref: KNApSAcK:C00001341 xref: MetaCyc:ASN xref: PDBeChem:ASN xref: PMID:12142634 {source="Europe PMC"} xref: PMID:15907185 {source="Europe PMC"} xref: PMID:16190636 {source="Europe PMC"} xref: PMID:16368161 {source="Europe PMC"} xref: PMID:16668324 {source="Europe PMC"} xref: PMID:17497286 {source="Europe PMC"} xref: PMID:21800258 {source="Europe PMC"} xref: PMID:21854356 {source="Europe PMC"} xref: PMID:22513289 {source="Europe PMC"} xref: Reaxys:1723527 {source="Reaxys"} xref: Wikipedia:Asparagine xref: YMDB:YMDB00226 is_a: CHEBI:22653 ! asparagine is_a: CHEBI:22658 ! aspartate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32650 ! L-asparaginate relationship: is_conjugate_base_of CHEBI:32651 ! L-asparaginium relationship: is_enantiomer_of CHEBI:28159 ! D-asparagine relationship: is_tautomer_of CHEBI:58048 ! L-asparagine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCXYFEDJOCDNAF-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.05349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:17203 name: L-proline namespace: chebi_ontology alt_id: CHEBI:13154 alt_id: CHEBI:184637 alt_id: CHEBI:21373 alt_id: CHEBI:42067 alt_id: CHEBI:45040 alt_id: CHEBI:45100 alt_id: CHEBI:45159 alt_id: CHEBI:6286 def: "Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles." [] subset: 3_STAR synonym: "(-)-(S)-proline" RELATED [NIST_Chemistry_WebBook] synonym: "(-)-2-pyrrolidinecarboxylic acid" RELATED [ChemIDplus] synonym: "(-)-proline" RELATED [ChemIDplus] synonym: "(2S)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC] synonym: "(S)-2-carboxypyrrolidine" RELATED [DrugBank] synonym: "(S)-2-pyrrolidinecarboxylic acid" RELATED [ChemIDplus] synonym: "(S)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI] synonym: "2-Pyrrolidinecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "L-(-)-proline" RELATED [NIST_Chemistry_WebBook] synonym: "L-alpha-pyrrolidinecarboxylic acid" RELATED [ChemIDplus] synonym: "L-Prolin" RELATED [ChEBI] synonym: "L-Proline" EXACT [KEGG_COMPOUND] synonym: "L-proline" EXACT IUPAC_NAME [IUPAC] synonym: "L-pyrrolidine-2-carboxylic acid" RELATED [ChemIDplus] synonym: "P" RELATED [ChEBI] synonym: "prolina" RELATED [ChemIDplus] synonym: "PROLINE" RELATED [PDBeChem] synonym: "proline" RELATED INN [ChemIDplus] synonym: "prolinum" RELATED [ChemIDplus] xref: Beilstein:80810 {source="Beilstein"} xref: CAS:147-85-3 {source="NIST Chemistry WebBook"} xref: CAS:147-85-3 {source="ChemIDplus"} xref: CAS:147-85-3 {source="KEGG COMPOUND"} xref: Drug_Central:4125 {source="DrugCentral"} xref: DrugBank:DB00172 xref: Gmelin:50152 {source="Gmelin"} xref: HMDB:HMDB0000162 xref: KEGG:C00148 xref: KEGG:D00035 xref: KNApSAcK:C00001388 xref: MetaCyc:PRO xref: PDBeChem:PRO xref: PMID:11076505 {source="Europe PMC"} xref: PMID:12770004 {source="Europe PMC"} xref: PMID:14975886 {source="Europe PMC"} xref: PMID:15576824 {source="Europe PMC"} xref: PMID:15838615 {source="Europe PMC"} xref: PMID:15894682 {source="Europe PMC"} xref: PMID:15973048 {source="Europe PMC"} xref: PMID:16033917 {source="Europe PMC"} xref: PMID:16190672 {source="Europe PMC"} xref: PMID:16501220 {source="Europe PMC"} xref: PMID:16656443 {source="Europe PMC"} xref: PMID:16657874 {source="Europe PMC"} xref: PMID:16668324 {source="Europe PMC"} xref: PMID:17127472 {source="Europe PMC"} xref: PMID:17608428 {source="Europe PMC"} xref: PMID:18551589 {source="Europe PMC"} xref: PMID:18802692 {source="Europe PMC"} xref: PMID:18973300 {source="Europe PMC"} xref: PMID:19215998 {source="Europe PMC"} xref: PMID:19580280 {source="Europe PMC"} xref: PMID:19656302 {source="Europe PMC"} xref: PMID:19688381 {source="Europe PMC"} xref: PMID:19811425 {source="Europe PMC"} xref: PMID:22139509 {source="Europe PMC"} xref: PMID:22201772 {source="Europe PMC"} xref: PMID:22451406 {source="Europe PMC"} xref: PMID:22475019 {source="Europe PMC"} xref: PMID:22482728 {source="Europe PMC"} xref: PMID:22491679 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:80810 {source="Reaxys"} xref: Wikipedia:L-proline is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:26271 ! proline relationship: has_role CHEBI:23366 ! compatible osmolytes relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32862 ! L-prolinate relationship: is_conjugate_base_of CHEBI:32864 ! L-prolinium relationship: is_enantiomer_of CHEBI:16313 ! D-proline relationship: is_tautomer_of CHEBI:60039 ! L-proline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H]1CCCN1" xsd:string [Term] id: CHEBI:17230 name: homocysteine namespace: chebi_ontology alt_id: CHEBI:14408 alt_id: CHEBI:5751 def: "A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain." [] subset: 3_STAR synonym: "2-Amino-4-mercaptobutyric acid" RELATED [KEGG_COMPOUND] synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Hcy" RELATED [IUPAC] synonym: "Homocysteine" EXACT [KEGG_COMPOUND] synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC] xref: HMDB:HMDB0000742 xref: KEGG:C05330 xref: PMID:11133260 {source="Europe PMC"} xref: PMID:16596805 {source="Europe PMC"} xref: PMID:18370634 {source="Europe PMC"} xref: Wikipedia:Homocysteine is_a: CHEBI:24610 ! homocysteines is_a: CHEBI:26834 ! sulfur-containing amino acid relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:66952 ! homocysteinate relationship: is_tautomer_of CHEBI:58065 ! homocysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFFHZYDWPBMWHY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.18580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.03540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCS)C(O)=O" xsd:string [Term] id: CHEBI:17234 name: glucose namespace: chebi_ontology alt_id: CHEBI:14313 alt_id: CHEBI:24277 alt_id: CHEBI:33929 alt_id: CHEBI:5418 def: "An aldohexose used as a source of energy and metabolic intermediate." [] subset: 3_STAR synonym: "DL-glucose" RELATED [ChEBI] synonym: "Glc" RELATED [JCBN] synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucose" EXACT [KEGG_COMPOUND] synonym: "glucose" EXACT IUPAC_NAME [IUPAC] synonym: "Glukose" RELATED [ChEBI] xref: CAS:50-99-7 {source="KEGG COMPOUND"} xref: KEGG:C00293 xref: Wikipedia:Glucose is_a: CHEBI:33917 ! aldohexose relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:17239 name: CDP namespace: chebi_ontology alt_id: CHEBI:13254 alt_id: CHEBI:23519 alt_id: CHEBI:3260 alt_id: CHEBI:41451 def: "A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase." [] subset: 3_STAR synonym: "5'-CDP" RELATED [ChemIDplus] synonym: "CDP" EXACT [KEGG_COMPOUND] synonym: "cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Cytidine 5'-diphosphate" RELATED [KEGG_COMPOUND] synonym: "Cytidine 5'-diphosphoric acid" RELATED [ChemIDplus] synonym: "Cytidine 5'-pyrophosphate" RELATED [ChemIDplus] synonym: "Cytidine diphosphate" RELATED [KEGG_COMPOUND] synonym: "Cytidine, 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus] synonym: "CYTIDINE-5'-DIPHOSPHATE" RELATED [PDBeChem] xref: CAS:63-38-7 {source="ChemIDplus"} xref: CAS:63-38-7 {source="KEGG COMPOUND"} xref: DrugBank:DB04555 xref: KEGG:C00112 xref: PDBeChem:CDF xref: PDBeChem:CDP is_a: CHEBI:23521 ! cytidine 5'-phosphate is_a: CHEBI:37039 ! pyrimidine ribonucleoside 5'-diphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58069 ! CDP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N3O11P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZWIADYZPOWUWEW-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "403.17654" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "403.01818" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string [Term] id: CHEBI:17258 name: 7H-purine namespace: chebi_ontology alt_id: CHEBI:14968 alt_id: CHEBI:8639 def: "The 7H-tautomer of purine." [] subset: 3_STAR synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC] synonym: "Purine" RELATED [KEGG_COMPOUND] synonym: "Purine base" RELATED [KEGG_COMPOUND] xref: Beilstein:3200 {source="Beilstein"} xref: Gmelin:601779 {source="Gmelin"} xref: HMDB:HMDB0001366 xref: KEGG:C15587 xref: Reaxys:3200 {source="Reaxys"} is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-purine relationship: is_tautomer_of CHEBI:35589 ! 9H-purine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDCGOANMDULRCW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.11222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.04360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ncc2[nH]cnc2n1" xsd:string [Term] id: CHEBI:17268 name: myo-inositol namespace: chebi_ontology alt_id: CHEBI:10601 alt_id: CHEBI:12826 alt_id: CHEBI:12831 alt_id: CHEBI:25451 alt_id: CHEBI:43559 def: "An inositol having myo- configuration." [] subset: 3_STAR synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [PDBeChem] synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [IUPAC] synonym: "1D-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "1L-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "Bios I" RELATED [KEGG_COMPOUND] synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [ChemIDplus] synonym: "Cyclohexitol" RELATED [KEGG_COMPOUND] synonym: "D-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "Dambose" RELATED [KEGG_COMPOUND] synonym: "i-inositol" RELATED [ChEBI] synonym: "inosite" RELATED [ChEBI] synonym: "Inositol" RELATED [KEGG_COMPOUND] synonym: "Ins" RELATED [ChEBI] synonym: "L-myo-Inositol" RELATED [KEGG_COMPOUND] synonym: "Meat sugar" RELATED [KEGG_COMPOUND] synonym: "meso-Inositol" RELATED [KEGG_COMPOUND] synonym: "myo-Inositol" EXACT [KEGG_COMPOUND] synonym: "myo-inositol" EXACT [UniProt] synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "Myoinositol" RELATED [HMDB] xref: Beilstein:1907329 {source="Beilstein"} xref: CAS:87-89-8 {source="NIST Chemistry WebBook"} xref: CAS:87-89-8 {source="KEGG COMPOUND"} xref: CAS:87-89-8 {source="ChemIDplus"} xref: Drug_Central:1444 {source="DrugCentral"} xref: DrugBank:DB03106 xref: Gmelin:82918 {source="Gmelin"} xref: HMDB:HMDB0000211 xref: KEGG:C00137 xref: KEGG:D08079 xref: KNApSAcK:C00001164 xref: MetaCyc:MYO-INOSITOL xref: PDBeChem:INS xref: PMID:11034685 {source="Europe PMC"} xref: PMID:11244303 {source="Europe PMC"} xref: PMID:11323092 {source="Europe PMC"} xref: PMID:11772411 {source="Europe PMC"} xref: PMID:12478879 {source="Europe PMC"} xref: PMID:12832083 {source="Europe PMC"} xref: PMID:14583919 {source="Europe PMC"} xref: PMID:14681857 {source="Europe PMC"} xref: PMID:15181167 {source="Europe PMC"} xref: PMID:15295080 {source="Europe PMC"} xref: PMID:15558078 {source="Europe PMC"} xref: PMID:16410747 {source="Europe PMC"} xref: PMID:1694860 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17722064 {source="Europe PMC"} xref: PMID:18650262 {source="Europe PMC"} xref: PMID:18854045 {source="Europe PMC"} xref: PMID:19097871 {source="Europe PMC"} xref: PMID:19383710 {source="Europe PMC"} xref: PMID:22285975 {source="Europe PMC"} xref: PMID:22461977 {source="Europe PMC"} xref: PMID:22517104 {source="Europe PMC"} xref: PMID:838172 {source="Europe PMC"} xref: Reaxys:1907329 {source="Reaxys"} xref: Wikipedia:Inositol is_a: CHEBI:24848 ! inositol relationship: has_role CHEBI:23366 ! compatible osmolytes relationship: has_role CHEBI:33284 ! nutrient relationship: has_role CHEBI:64763 ! EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-GPIVLXJGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:17272 name: propionate namespace: chebi_ontology alt_id: CHEBI:14903 alt_id: CHEBI:26290 def: "The conjugate base of propionic acid; a key precursor in lipid biosynthesis." [] subset: 3_STAR synonym: "carboxylatoethane" RELATED [ChEBI] synonym: "CH3-CH2-COO(-)" RELATED [IUPAC] synonym: "EtCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "ethanecarboxylate" RELATED [ChEBI] synonym: "ethylformate" RELATED [ChEBI] synonym: "metacetonate" RELATED [ChEBI] synonym: "methylacetate" RELATED [ChEBI] synonym: "propanate" RELATED [ChEBI] synonym: "propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "propanoate" RELATED [UniProt] synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "propionate" EXACT [IUPAC] synonym: "pseudoacetate" RELATED [ChEBI] xref: Beilstein:3587503 {source="Beilstein"} xref: CAS:72-03-7 {source="NIST Chemistry WebBook"} xref: CAS:72-03-7 {source="ChemIDplus"} xref: Gmelin:1820 {source="Gmelin"} xref: KEGG:C00163 xref: PMID:17951291 {source="Europe PMC"} xref: PMID:18375549 {source="Europe PMC"} xref: PMID:2647392 {source="Europe PMC"} xref: UM-BBD_compID:c0277 {source="UM-BBD"} is_a: CHEBI:78113 ! fatty acid anion 3:0 relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30768 ! propionic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XBDQKXXYIPTUBI-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC([O-])=O" xsd:string [Term] id: CHEBI:17276 name: phloretin namespace: chebi_ontology alt_id: CHEBI:14787 alt_id: CHEBI:26014 alt_id: CHEBI:42649 alt_id: CHEBI:8111 def: "A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'." [] subset: 3_STAR synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [ChEBI] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "Phloretin" EXACT [KEGG_COMPOUND] synonym: "phloretin" EXACT [UniProt] xref: CAS:60-82-2 {source="ChemIDplus"} xref: CAS:60-82-2 {source="KEGG COMPOUND"} xref: DrugBank:DB07810 xref: HMDB:HMDB0003306 xref: KEGG:C00774 xref: KNApSAcK:C00007936 xref: LINCS:LSM-6221 xref: LIPID_MAPS_instance:LMPK12120525 {source="LIPID MAPS"} xref: MetaCyc:PHLORETIN xref: Patent:CN102701938 xref: Patent:CN103230408 xref: PDBeChem:G50 xref: PMID:18767070 {source="Europe PMC"} xref: PMID:23907072 {source="Europe PMC"} xref: PMID:24487097 {source="Europe PMC"} xref: PMID:7126563 {source="Europe PMC"} xref: Reaxys:1887240 {source="Reaxys"} xref: Wikipedia:Phloretin is_a: CHEBI:71230 ! dihydrochalcones relationship: has_functional_parent CHEBI:71231 ! dihydrochalcone relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VGEREEWJJVICBM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "274.26866" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "274.08412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1" xsd:string [Term] id: CHEBI:172923 name: fluorescein (acid form) namespace: chebi_ontology def: "A xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer." [] subset: 3_STAR synonym: "2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid" RELATED [PDBeChem] synonym: "2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid" RELATED [ChEBI] synonym: "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "fluorescein (free acid)" RELATED [ChEBI] synonym: "fluorescein acid" RELATED [ChEBI] xref: CAS:518-45-6 {source="ChemIDplus"} xref: Chemspider:3266 xref: PDBeChem:FLU xref: PMID:12945055 {source="Europe PMC"} xref: PMID:15178254 {source="Europe PMC"} xref: PMID:15465055 {source="Europe PMC"} xref: PMID:17097086 {source="Europe PMC"} xref: PMID:2508085 {source="Europe PMC"} xref: PMID:26457839 {source="Europe PMC"} xref: PMID:26756394 {source="Europe PMC"} xref: PMID:28935590 {source="Europe PMC"} xref: PMID:29058737 {source="Europe PMC"} xref: PMID:8637844 {source="Europe PMC"} xref: Wikipedia:Fluorescein is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:33853 ! phenols is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:37929 ! xanthene dye is_a: CHEBI:3992 ! cyclic ketone relationship: has_role CHEBI:37338 ! radioopaque medium relationship: has_role CHEBI:51121 ! fluorescent dye property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YKGGGCXBWXHKIZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "332.311" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2" xsd:string [Term] id: CHEBI:17295 name: L-phenylalanine namespace: chebi_ontology alt_id: CHEBI:13151 alt_id: CHEBI:21370 alt_id: CHEBI:44851 alt_id: CHEBI:44885 alt_id: CHEBI:45079 alt_id: CHEBI:6282 def: "The L-enantiomer of phenylalanine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-Amino-3-phenylpropionic acid" RELATED [HMDB] synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "3-phenyl-L-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "beta-phenyl-L-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "F" RELATED [ChEBI] synonym: "L-Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "L-phenylalanine" EXACT IUPAC_NAME [IUPAC] synonym: "Phe" RELATED [ChEBI] synonym: "PHENYLALANINE" RELATED [PDBeChem] xref: Beilstein:1910408 {source="Beilstein"} xref: CAS:63-91-2 {source="KEGG COMPOUND"} xref: CAS:63-91-2 {source="NIST Chemistry WebBook"} xref: CAS:63-91-2 {source="ChemIDplus"} xref: Drug_Central:2144 {source="DrugCentral"} xref: DrugBank:DB00120 xref: ECMDB:ECMDB00159 xref: Gmelin:50837 {source="Gmelin"} xref: HMDB:HMDB0000159 xref: KEGG:C00079 xref: KEGG:D00021 xref: KNApSAcK:C00001386 xref: MetaCyc:PHE xref: PDBeChem:PHE xref: PMID:13945318 {source="Europe PMC"} xref: PMID:16893175 {source="Europe PMC"} xref: PMID:17784858 {source="Europe PMC"} xref: PMID:21203787 {source="Europe PMC"} xref: PMID:21956539 {source="Europe PMC"} xref: PMID:22081386 {source="Europe PMC"} xref: PMID:22112574 {source="Europe PMC"} xref: PMID:22143120 {source="Europe PMC"} xref: PMID:22209218 {source="Europe PMC"} xref: PMID:22494897 {source="Europe PMC"} xref: PMID:23836015 {source="Europe PMC"} xref: PMID:24464217 {source="Europe PMC"} xref: PMID:24733517 {source="Europe PMC"} xref: PMID:24966042 {source="Europe PMC"} xref: Reaxys:1910408 {source="Reaxys"} xref: Wikipedia:Phenylalanine xref: YMDB:YMDB00304 is_a: CHEBI:28044 ! phenylalanine is_a: CHEBI:73690 ! erythrose 4-phosphate/phosphoenolpyruvate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:63332 ! EC 3.1.3.1 (alkaline phosphatase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32486 ! L-phenylalaninate relationship: is_conjugate_base_of CHEBI:32487 ! L-phenylalaninium relationship: is_enantiomer_of CHEBI:16998 ! D-phenylalanine relationship: is_tautomer_of CHEBI:58095 ! L-phenylalanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.18918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:17296 name: aniline namespace: chebi_ontology alt_id: CHEBI:13834 alt_id: CHEBI:22561 alt_id: CHEBI:2732 alt_id: CHEBI:40796 def: "A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens." [] subset: 3_STAR synonym: "aminobenzene" RELATED [ChemIDplus] synonym: "aminophen" RELATED [ChemIDplus] synonym: "Anilin" RELATED [NIST_Chemistry_WebBook] synonym: "ANILINE" EXACT [PDBeChem] synonym: "Aniline" EXACT [KEGG_COMPOUND] synonym: "aniline" EXACT [UniProt] synonym: "aniline" EXACT IUPAC_NAME [IUPAC] synonym: "Benzenamine" RELATED [KEGG_COMPOUND] synonym: "benzeneamine" RELATED [NIST_Chemistry_WebBook] synonym: "kyanol" RELATED [NIST_Chemistry_WebBook] synonym: "Phenylamine" RELATED [KEGG_COMPOUND] xref: Beilstein:605631 {source="Beilstein"} xref: CAS:62-53-3 {source="NIST Chemistry WebBook"} xref: CAS:62-53-3 {source="ChemIDplus"} xref: CAS:62-53-3 {source="KEGG COMPOUND"} xref: DrugBank:DB06728 xref: Gmelin:2796 {source="Gmelin"} xref: HMDB:HMDB0003012 xref: KEGG:C00292 xref: MetaCyc:ANILINE xref: PDBeChem:ANL xref: PMID:11304127 {source="Europe PMC"} xref: PMID:17135213 {source="Europe PMC"} xref: PMID:23821252 {source="Europe PMC"} xref: PMID:3779628 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:605631 {source="Reaxys"} xref: Wikipedia:Aniline is_a: CHEBI:22562 ! anilines is_a: CHEBI:50471 ! primary arylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAYRUJLWNCNPSJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "93.12650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.05785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccccc1" xsd:string [Term] id: CHEBI:17297 name: UDP-sugar namespace: chebi_ontology alt_id: CHEBI:13500 alt_id: CHEBI:22135 alt_id: CHEBI:9840 def: "A pyrimidine nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." [] subset: 3_STAR synonym: "UDP-monosaccharide" RELATED [KEGG_COMPOUND] synonym: "UDP-sugar" EXACT [KEGG_COMPOUND] synonym: "UDP-sugars" RELATED [ChEBI] xref: KEGG:C05227 is_a: CHEBI:61109 ! pyrimidine nucleotide-sugar relationship: has_functional_parent CHEBI:17659 ! UDP property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H13N2O12P2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "403.154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.99437" xsd:string [Term] id: CHEBI:17306 name: maltose namespace: chebi_ontology alt_id: CHEBI:14568 alt_id: CHEBI:25144 alt_id: CHEBI:6668 def: "A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage." [] subset: 3_STAR synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST_Chemistry_WebBook] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-malt sugar" RELATED [NIST_Chemistry_WebBook] synonym: "Cextromaltose" RELATED [NIST_Chemistry_WebBook] synonym: "D-(+)-maltose" RELATED [ChemIDplus] synonym: "D-maltose" RELATED [UniProt] synonym: "D-maltose" RELATED [NIST_Chemistry_WebBook] synonym: "Malt sugar" RELATED [KEGG_COMPOUND] synonym: "maltobiose" RELATED [NIST_Chemistry_WebBook] synonym: "Maltose" EXACT [KEGG_COMPOUND] synonym: "Malzzucker" RELATED [ChEBI] xref: Beilstein:1292747 {source="Beilstein"} xref: CAS:69-79-4 {source="KEGG COMPOUND"} xref: CAS:69-79-4 {source="NIST Chemistry WebBook"} xref: CAS:69-79-4 {source="ChemIDplus"} xref: DrugBank:DB03323 xref: KEGG:C00208 xref: KEGG:D00044 xref: KEGG:G00275 xref: KNApSAcK:C00001140 xref: PMID:16332759 {source="Europe PMC"} xref: PMID:17723085 {source="Europe PMC"} xref: PMID:22094343 {source="Europe PMC"} xref: PMID:22185612 {source="Europe PMC"} xref: PMID:22246222 {source="Europe PMC"} xref: PMID:22252265 {source="Europe PMC"} xref: PMID:22411612 {source="Europe PMC"} xref: PMID:22424089 {source="Europe PMC"} xref: PMID:22451670 {source="Europe PMC"} xref: PMID:22469630 {source="Europe PMC"} xref: PMID:22529943 {source="Europe PMC"} xref: PMID:22573161 {source="Europe PMC"} xref: PMID:22669197 {source="Europe PMC"} xref: Reaxys:1292747 {source="Reaxys"} xref: Wikipedia:Maltose is_a: CHEBI:17593 ! maltooligosaccharide is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:50505 ! sweetening agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUBGYTABKSRVRQ-PICCSMPSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:173084 name: ferroptosis inhibitor namespace: chebi_ontology def: "Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms." [] subset: 3_STAR synonym: "ferroptosis inhibitors" RELATED [ChEBI] xref: PMID:32015325 {source="SUBMITTER"} xref: PMID:32256352 {source="Europe PMC"} xref: PMID:32413317 {source="Europe PMC"} xref: PMID:33495651 {source="Europe PMC"} xref: Wikipedia:Ferroptosis is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:173085 name: ferroptosis inducer namespace: chebi_ontology def: "Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms." [] subset: 3_STAR synonym: "ferroptosis inducers" RELATED [ChEBI] xref: PMID:31899616 {source="Europe PMC"} xref: PMID:32015325 {source="SUBMITTER"} xref: PMID:33167414 {source="Europe PMC"} xref: PMID:34012798 {source="Europe PMC"} xref: Wikipedia:Ferroptosis is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:17310 name: pyridoxal namespace: chebi_ontology alt_id: CHEBI:14976 alt_id: CHEBI:26423 alt_id: CHEBI:45112 alt_id: CHEBI:8667 def: "A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid." [] subset: 3_STAR synonym: "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE" RELATED [PDBeChem] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "Pyridoxal" EXACT [KEGG_COMPOUND] synonym: "pyridoxal" EXACT [UniProt] synonym: "pyridoxaldehyde" RELATED [ChemIDplus] xref: Beilstein:383768 {source="Beilstein"} xref: CAS:66-72-8 {source="ChemIDplus"} xref: CAS:66-72-8 {source="KEGG COMPOUND"} xref: Chemspider:1021 xref: Drug_Central:4134 {source="DrugCentral"} xref: DrugBank:DB00147 xref: Gmelin:218674 {source="Gmelin"} xref: HMDB:HMDB0001545 xref: KEGG:C00250 xref: KNApSAcK:C00007509 xref: MetaCyc:PYRIDOXAL xref: PDBeChem:PXL xref: PMID:12001008 {source="Europe PMC"} xref: PMID:150790 {source="Europe PMC"} xref: PMID:1621875 {source="Europe PMC"} xref: PMID:16495081 {source="Europe PMC"} xref: PMID:16710308 {source="Europe PMC"} xref: PMID:17765195 {source="Europe PMC"} xref: PMID:20381632 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23801094 {source="Europe PMC"} xref: PMID:24365359 {source="Europe PMC"} xref: PMID:31915818 {source="Europe PMC"} xref: PMID:3663392 {source="Europe PMC"} xref: PMID:4051187 {source="Europe PMC"} xref: PMID:433818 {source="Europe PMC"} xref: PMID:6853710 {source="Europe PMC"} xref: PMID:7159754 {source="Europe PMC"} xref: PMID:7440576 {source="Europe PMC"} xref: PMID:8116826 {source="Europe PMC"} xref: Reaxys:383768 {source="Reaxys"} xref: Wikipedia:Pyridoxal is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38187 ! pyridinecarbaldehyde is_a: CHEBI:38196 ! hydroxymethylpyridine relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:131530 ! pyridoxal(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RADKZDMFGJYCBB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.16200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)c1c(CO)cnc(C)c1O" xsd:string [Term] id: CHEBI:17325 name: 3-hydroxy-3-methylglutarate(2-) namespace: chebi_ontology alt_id: CHEBI:11813 alt_id: CHEBI:20042 def: "A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid." [] subset: 3_STAR synonym: "3-hydroxy-3-methylglutarate" RELATED [UniProt] synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C03761 xref: MetaCyc:CPD-547 is_a: CHEBI:133251 ! 3-hydroxydicarboxylate(2-) relationship: has_functional_parent CHEBI:30921 ! glutarate(2-) relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30920 ! 3-hydroxy-3-methylglutarate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NPOAOTPXWNWTSH-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "160.12470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.03827" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)(CC([O-])=O)CC([O-])=O" xsd:string [Term] id: CHEBI:17326 name: nucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:13411 alt_id: CHEBI:14677 alt_id: CHEBI:25610 alt_id: CHEBI:7442 alt_id: CHEBI:7655 subset: 3_STAR synonym: "NTP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "nucleoside triphosphates" RELATED [ChEBI] xref: KEGG:C00201 is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:58104 ! nucleoside triphosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O13P3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "373.063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.94908" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)(O)O)(=O)O)(=O)O" xsd:string [Term] id: CHEBI:17359 name: sulfite namespace: chebi_ontology alt_id: CHEBI:15139 alt_id: CHEBI:45548 def: "A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3)." [] subset: 3_STAR synonym: "[SO3](2-)" RELATED [IUPAC] synonym: "SO3" RELATED [ChEBI] synonym: "SO3(2-)" RELATED [IUPAC] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC] synonym: "sulfite" EXACT [UniProt] synonym: "SULFITE ION" RELATED [PDBeChem] synonym: "sulphite" RELATED [ChEBI] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14265-45-3 {source="ChemIDplus"} xref: Gmelin:1449 {source="Gmelin"} xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:17137 ! hydrogensulfite property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.06420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.95791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])=O" xsd:string [Term] id: CHEBI:17364 name: D-aspartic acid namespace: chebi_ontology alt_id: CHEBI:20920 alt_id: CHEBI:4108 def: "The D-enantiomer of aspartic acid." [] subset: 3_STAR synonym: "(2R)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-2-aminobutanedioic acid" RELATED [ChEBI] synonym: "(R)-2-aminosuccinic acid" RELATED [ChEBI] synonym: "aspartic acid D-form" RELATED [ChemIDplus] synonym: "D-Asparaginsaeure" RELATED [ChEBI] synonym: "D-Aspartic acid" EXACT [KEGG_COMPOUND] synonym: "D-aspartic acid" EXACT IUPAC_NAME [IUPAC] synonym: "DAS" RELATED [PDBeChem] xref: Beilstein:1723529 {source="Beilstein"} xref: CAS:1783-96-6 {source="ChemIDplus"} xref: CAS:1783-96-6 {source="NIST Chemistry WebBook"} xref: CAS:1783-96-6 {source="KEGG COMPOUND"} xref: DrugBank:DB02655 xref: Gmelin:602084 {source="Gmelin"} xref: HMDB:HMDB0006483 xref: KEGG:C00402 xref: MetaCyc:CPD-302 xref: PDBeChem:DAS xref: PMID:11419736 {source="Europe PMC"} xref: PMID:17118457 {source="Europe PMC"} xref: PMID:17407322 {source="Europe PMC"} xref: PMID:18318836 {source="Europe PMC"} xref: PMID:19860889 {source="Europe PMC"} xref: Reaxys:1723529 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22660 ! aspartic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:29990 ! D-aspartate(1-) relationship: is_enantiomer_of CHEBI:17053 ! L-aspartic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKLJMWTZIZZHCS-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.10270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.03751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:17368 name: hypoxanthine namespace: chebi_ontology alt_id: CHEBI:14431 alt_id: CHEBI:24762 alt_id: CHEBI:43237 alt_id: CHEBI:5841 def: "A purine nucleobase that consists of purine bearing an oxo substituent at position 6." [] subset: 3_STAR synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "6(1H)-purinone" RELATED [NIST_Chemistry_WebBook] synonym: "6-oxopurine" RELATED [NIST_Chemistry_WebBook] synonym: "9H-purin-6(1H)-one" RELATED [NIST_Chemistry_WebBook] synonym: "Hyp" RELATED [CBN] synonym: "HYPOXANTHINE" EXACT [PDBeChem] synonym: "Hypoxanthine" EXACT [KEGG_COMPOUND] synonym: "hypoxanthine" EXACT [UniProt] synonym: "purin-6(1H)-one" RELATED [NIST_Chemistry_WebBook] synonym: "Purine-6-ol" RELATED [KEGG_COMPOUND] xref: Beilstein:5811 {source="Beilstein"} xref: CAS:68-94-0 {source="KEGG COMPOUND"} xref: CAS:68-94-0 {source="ChemIDplus"} xref: CAS:68-94-0 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04076 xref: ECMDB:ECMDB00157 xref: Gmelin:464558 {source="Gmelin"} xref: HMDB:HMDB0000157 xref: KEGG:C00262 xref: KNApSAcK:C00001502 xref: MetaCyc:HYPOXANTHINE xref: PDBeChem:HPA xref: PMID:14253484 {source="Europe PMC"} xref: PMID:1557408 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:23400363 {source="Europe PMC"} xref: PMID:23670363 {source="Europe PMC"} xref: PMID:8016081 {source="Europe PMC"} xref: Reaxys:5811 {source="Reaxys"} xref: Wikipedia:Hypoxanthine xref: YMDB:YMDB00555 is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase is_a: CHEBI:67142 ! nucleobase analogue relationship: has_functional_parent CHEBI:16708 ! adenine relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FDGQSTZJBFJUBT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.11162" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.03851" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]cnc2nc[nH]c12" xsd:string [Term] id: CHEBI:17407 name: 2-trans,6-trans-farnesyl diphosphate namespace: chebi_ontology alt_id: CHEBI:10700 alt_id: CHEBI:11488 alt_id: CHEBI:11491 alt_id: CHEBI:12854 alt_id: CHEBI:12874 alt_id: CHEBI:19789 alt_id: CHEBI:42496 def: "The trans,trans-stereoisomer of farnesyl diphosphate." [] subset: 3_STAR synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(2E,6E)-farnesol diphosphate" RELATED [ChEBI] synonym: "(2E,6E)-Farnesyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [ChemIDplus] synonym: "(2E,6E)-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "(all-E)-farnesyl diphosphate" RELATED [ChemIDplus] synonym: "(E,E)-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG_COMPOUND] synonym: "2-trans,6-trans-farnesyl diphosphate" EXACT [ChEBI] synonym: "2-trans,6-trans-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "all-trans-farnesyl pyrophosphate" RELATED [ChemIDplus] synonym: "FARNESYL DIPHOSPHATE" RELATED [PDBeChem] synonym: "Farnesyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "Farnesyl pyrophosphate" RELATED [KEGG_COMPOUND] synonym: "trans,trans-Farnesyl diphosphate" RELATED [KEGG_COMPOUND] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChemIDplus] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChEBI] synonym: "trans-trans-farnesyl diphosphate" RELATED [ChEBI] xref: Beilstein:2482197 {source="Beilstein"} xref: CAS:13058-04-3 {source="KEGG COMPOUND"} xref: CAS:372-97-4 {source="ChemIDplus"} xref: CAS:372-97-4 {source="KEGG COMPOUND"} xref: KEGG:C00448 xref: KNApSAcK:C00000907 xref: KNApSAcK:C00007268 xref: LIPID_MAPS_instance:LMPR0103010002 {source="LIPID MAPS"} xref: PDBeChem:FPP xref: PMID:7753173 {source="Europe PMC"} xref: Reaxys:2482197 {source="Reaxys"} is_a: CHEBI:50277 ! farnesyl diphosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:175763 ! 2-trans,6-trans-farnesyl diphosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H28O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VWFJDQUYCIWHTN-YFVJMOTDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "382.32610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "382.13103" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" xsd:string [Term] id: CHEBI:17418 name: valeric acid namespace: chebi_ontology alt_id: CHEBI:113448 alt_id: CHEBI:27263 alt_id: CHEBI:27264 alt_id: CHEBI:43606 alt_id: CHEBI:44803 alt_id: CHEBI:7980 def: "A straight-chain saturated fatty acid containing five carbon atoms." [] subset: 3_STAR synonym: "1-butanecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "1-butanecarboxylic acid" RELATED [ChemIDplus] synonym: "CH3-[CH2]3-COOH" RELATED [IUPAC] synonym: "n-BuCOOH" RELATED [ChEBI] synonym: "n-Pentanoate" RELATED [KEGG_COMPOUND] synonym: "n-pentanoic acid" RELATED [ChemIDplus] synonym: "n-Valeric acid" RELATED [KEGG_COMPOUND] synonym: "n-valeric acid" RELATED [ChemIDplus] synonym: "Pentanoate" RELATED [KEGG_COMPOUND] synonym: "PENTANOIC ACID" RELATED [PDBeChem] synonym: "Pentanoic acid" RELATED [KEGG_COMPOUND] synonym: "pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pentoic acid" RELATED [ChEBI] synonym: "propylacetic acid" RELATED [ChemIDplus] synonym: "Valerate" RELATED [KEGG_COMPOUND] synonym: "Valerianic acid" RELATED [KEGG_COMPOUND] synonym: "Valeriansaeure" RELATED [ChEBI] synonym: "Valeric acid" EXACT [KEGG_COMPOUND] synonym: "valeric acid, normal" RELATED [ChemIDplus] xref: Beilstein:969454 {source="Beilstein"} xref: CAS:109-52-4 {source="ChemIDplus"} xref: CAS:109-52-4 {source="NIST Chemistry WebBook"} xref: CAS:109-52-4 {source="KEGG COMPOUND"} xref: DrugBank:DB02406 xref: Gmelin:26714 {source="Gmelin"} xref: HMDB:HMDB0000892 xref: KEGG:C00803 xref: KNApSAcK:C00001208 xref: LIPID_MAPS_instance:LMFA01010005 {source="LIPID MAPS"} xref: PDBeChem:LEA xref: PMID:20507156 {source="Europe PMC"} xref: PPDB:3130 xref: Reaxys:969454 {source="Reaxys"} xref: Wikipedia:Valeric_acid is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:31011 ! valerate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQPDZGIKBAWPEJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.13170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC(O)=O" xsd:string [Term] id: CHEBI:17422 name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate namespace: chebi_ontology alt_id: CHEBI:12726 alt_id: CHEBI:12729 alt_id: CHEBI:21998 alt_id: CHEBI:7875 def: "A diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions." [] subset: 3_STAR synonym: "(ppA)2" RELATED [CBN] synonym: "A(5')p4(5')A" RELATED [CBN] synonym: "adenosine(5')tetraphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC] synonym: "AppppA" RELATED [KEGG_COMPOUND] synonym: "bis(5'-adenylyl) diphosphate" RELATED [CBN] synonym: "P1,P4-Bis(5'-adenosyl) tetraphosphate" RELATED [KEGG_COMPOUND] xref: KEGG:C01260 xref: PDBeChem:B4P is_a: CHEBI:63738 ! diadenosyl tetraphosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58141 ! P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28N10O19P4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YOAHKNVSNCMZGQ-XPWFQUROSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "836.38736" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "836.04827" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17478 name: aldehyde namespace: chebi_ontology alt_id: CHEBI:13432 alt_id: CHEBI:13753 alt_id: CHEBI:13805 alt_id: CHEBI:13806 alt_id: CHEBI:22291 alt_id: CHEBI:2554 alt_id: CHEBI:8750 def: "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." [] subset: 3_STAR synonym: "aldehido" RELATED [ChEBI] synonym: "aldehidos" RELATED [ChEBI] synonym: "Aldehyd" RELATED [ChEBI] synonym: "Aldehyde" EXACT [KEGG_COMPOUND] synonym: "aldehyde" EXACT [ChEBI] synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydes" RELATED [ChEBI] synonym: "aldehydum" RELATED [ChEBI] synonym: "an aldehyde" RELATED [UniProt] synonym: "RC(=O)H" RELATED [IUPAC] synonym: "RCHO" RELATED [KEGG_COMPOUND] xref: KEGG:C00071 is_a: CHEBI:36586 ! carbonyl compound relationship: has_part CHEBI:42485 ! formyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.01800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([*])=O" xsd:string [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP namespace: chebi_ontology alt_id: CHEBI:11673 alt_id: CHEBI:1325 alt_id: CHEBI:19827 alt_id: CHEBI:41588 def: "A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase." [] subset: 3_STAR synonym: "3',5'-Cyclic AMP" EXACT [KEGG_COMPOUND] synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "Adenosine 3',5'-cyclic phosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem] synonym: "cAMP" RELATED [KEGG_COMPOUND] synonym: "Cyclic adenylic acid" RELATED [KEGG_COMPOUND] synonym: "Cyclic AMP" RELATED [KEGG_COMPOUND] xref: Beilstein:52645 {source="Beilstein"} xref: CAS:60-92-4 {source="KEGG COMPOUND"} xref: CAS:60-92-4 {source="NIST Chemistry WebBook"} xref: CAS:60-92-4 {source="ChemIDplus"} xref: DrugBank:DB02527 xref: HMDB:HMDB0000058 xref: KEGG:C00575 xref: KNApSAcK:C00001497 xref: MetaCyc:CAMP xref: PDBeChem:CMP xref: PMID:16295522 {source="Europe PMC"} xref: PMID:18372334 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:52645 {source="Reaxys"} xref: Wikipedia:Cyclic_AMP is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58165 ! 3',5'-cyclic AMP(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O6P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVOMOUWHDPKRLL-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "329.20614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.05252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" xsd:string [Term] id: CHEBI:17504 name: 1-O-acyl-sn-glycero-3-phosphocholine(1+) namespace: chebi_ontology alt_id: CHEBI:11226 alt_id: CHEBI:11605 alt_id: CHEBI:11606 alt_id: CHEBI:17896 alt_id: CHEBI:18991 alt_id: CHEBI:18996 alt_id: CHEBI:52561 alt_id: CHEBI:587 alt_id: CHEBI:591 subset: 3_STAR synonym: "1-acyl-2-lyso-phosphatidylcholine" RELATED [SUBMITTER] synonym: "1-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "1-acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI] synonym: "1-Acyl-sn-glycerol-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "1-Acylglycerophosphocholine" RELATED [KEGG_COMPOUND] synonym: "2-Lysolecithin" RELATED [KEGG_COMPOUND] synonym: "2-Lysophosphatidylcholine" RELATED [KEGG_COMPOUND] synonym: "alpha-Acylglycerophosphocholine" RELATED [KEGG_COMPOUND] synonym: "LPC" RELATED [SUBMITTER] xref: KEGG:C04230 is_a: CHEBI:11230 ! 1-acylglycerophosphocholine(1+) relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:58168 ! 1-O-acyl-sn-glycero-3-phosphocholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.23140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.09774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O" xsd:string [Term] id: CHEBI:17514 name: cyanide namespace: chebi_ontology alt_id: CHEBI:14038 alt_id: CHEBI:3969 alt_id: CHEBI:41780 def: "A pseudohalide anion that is the conjugate base of hydrogen cyanide." [] subset: 3_STAR synonym: "CN(-)" RELATED [IUPAC] synonym: "CN-" RELATED [KEGG_COMPOUND] synonym: "Cyanide" EXACT [KEGG_COMPOUND] synonym: "Cyanide" EXACT [ChEBI] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC] synonym: "CYANIDE ION" RELATED [PDBeChem] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Prussiate" RELATED [KEGG_COMPOUND] synonym: "Zyanid" RELATED [ChEBI] xref: Beilstein:1900509 {source="Beilstein"} xref: CAS:57-12-5 {source="ChemIDplus"} xref: CAS:57-12-5 {source="NIST Chemistry WebBook"} xref: CAS:57-12-5 {source="KEGG COMPOUND"} xref: Gmelin:89 {source="Gmelin"} xref: HMDB:HMDB0002084 xref: KEGG:C00177 xref: MetaCyc:CPD-13584 xref: PDBeChem:CYN xref: PMID:11386635 {source="Europe PMC"} xref: PMID:14871577 {source="Europe PMC"} xref: PMID:17554165 {source="Europe PMC"} xref: PMID:7839575 {source="Europe PMC"} xref: Reaxys:1900509 {source="Reaxys"} xref: Wikipedia:Cyanide is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:38500 ! EC 1.9.3.1 (cytochrome c oxidase) inhibitor relationship: is_conjugate_base_of CHEBI:18407 ! hydrogen cyanide relationship: is_conjugate_base_of CHEBI:36856 ! hydrogen isocyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CN/c1-2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFXPMWWXUTWYJX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C-]#N" xsd:string [Term] id: CHEBI:17517 name: phosphatidylglycerol namespace: chebi_ontology alt_id: CHEBI:14804 alt_id: CHEBI:26032 alt_id: CHEBI:26033 alt_id: CHEBI:8130 def: "A glycerophosphoglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a phosphatidyl group." [] subset: 3_STAR synonym: "phosphatidylglycerols" RELATED [ChEBI] xref: KEGG:C00344 is_a: CHEBI:24360 ! glycerophosphoglycerols relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:60523 ! phosphatidylglycerol(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H13O10PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.15660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.02463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O" xsd:string [Term] id: CHEBI:17522 name: alditol namespace: chebi_ontology alt_id: CHEBI:13754 alt_id: CHEBI:22298 alt_id: CHEBI:2556 def: "A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] subset: 3_STAR synonym: "Alditol" EXACT [KEGG_COMPOUND] synonym: "alditol" EXACT [UniProt] synonym: "alditols" RELATED [ChEBI] synonym: "Glycitol" RELATED [KEGG_COMPOUND] synonym: "Sugar alcohol" RELATED [KEGG_COMPOUND] xref: KEGG:C00717 xref: Wikipedia:Glycerin is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2O)nC2H6O2" xsd:string [Term] id: CHEBI:17544 name: hydrogencarbonate namespace: chebi_ontology alt_id: CHEBI:13363 alt_id: CHEBI:22863 alt_id: CHEBI:40961 alt_id: CHEBI:5589 def: "The carbon oxoanion resulting from the removal of a proton from carbonic acid." [] subset: 3_STAR synonym: "[CO2(OH)](-)" RELATED [IUPAC] synonym: "Acid carbonate" RELATED [KEGG_COMPOUND] synonym: "Bicarbonate" RELATED [KEGG_COMPOUND] synonym: "BICARBONATE ION" RELATED [PDBeChem] synonym: "HCO3(-)" RELATED [IUPAC] synonym: "HCO3-" RELATED [KEGG_COMPOUND] synonym: "hydrogen carbonate" RELATED [PDBeChem] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogencarbonate" EXACT [KEGG_COMPOUND] synonym: "hydrogencarbonate" EXACT [UniProt] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903504 {source="Beilstein"} xref: CAS:71-52-3 {source="ChemIDplus"} xref: Gmelin:49249 {source="Gmelin"} xref: HMDB:HMDB0000595 xref: KEGG:C00288 xref: MetaCyc:HCO3 xref: PDBeChem:BCT xref: PMID:17215880 {source="Europe PMC"} xref: PMID:17505962 {source="Europe PMC"} xref: PMID:18439416 {source="Europe PMC"} xref: PMID:28732801 {source="Europe PMC"} xref: PMID:29150416 {source="Europe PMC"} xref: PMID:29460248 {source="Europe PMC"} xref: PMID:29466234 {source="Europe PMC"} xref: PMID:4208463 {source="Europe PMC"} xref: Wikipedia:Bicarbonate is_a: CHEBI:35604 ! carbon oxoanion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:41609 ! carbonate relationship: is_conjugate_base_of CHEBI:28976 ! carbonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BVKZGUZCCUSVTD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.01684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.99312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([O-])=O" xsd:string [Term] id: CHEBI:17561 name: L-cysteine namespace: chebi_ontology alt_id: CHEBI:13095 alt_id: CHEBI:21261 alt_id: CHEBI:41227 alt_id: CHEBI:41700 alt_id: CHEBI:41768 alt_id: CHEBI:41781 alt_id: CHEBI:41811 alt_id: CHEBI:6207 def: "An optically active form of cysteine having L-configuration." [] subset: 3_STAR synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C" RELATED [ChEBI] synonym: "Cys" RELATED [ChEBI] synonym: "CYSTEINE" RELATED [PDBeChem] synonym: "E 920" RELATED [ChEBI] synonym: "E-920" RELATED [ChEBI] synonym: "E920" RELATED [ChEBI] synonym: "FREE CYSTEINE" RELATED [PDBeChem] synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-Cystein" RELATED [ChEBI] synonym: "L-Cysteine" EXACT [KEGG_COMPOUND] synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Zystein" RELATED [ChEBI] xref: Beilstein:1721408 {source="Beilstein"} xref: CAS:52-90-4 {source="ChemIDplus"} xref: CAS:52-90-4 {source="NIST Chemistry WebBook"} xref: CAS:52-90-4 {source="KEGG COMPOUND"} xref: Drug_Central:769 {source="DrugCentral"} xref: DrugBank:DB00151 xref: ECMDB:ECMDB00574 xref: Gmelin:49991 {source="Gmelin"} xref: HMDB:HMDB0000574 xref: KEGG:C00097 xref: KEGG:D00026 xref: KNApSAcK:C00001351 xref: MetaCyc:CYS xref: PDBeChem:CYS xref: PMID:11732994 {source="Europe PMC"} xref: PMID:13761469 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:1721408 {source="Reaxys"} xref: Wikipedia:Cysteine xref: YMDB:YMDB00046 is_a: CHEBI:15356 ! cysteine is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:77703 ! EC 4.3.1.3 (histidine ammonia-lyase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32445 ! L-cysteinium relationship: is_enantiomer_of CHEBI:16375 ! D-cysteine relationship: is_tautomer_of CHEBI:35235 ! L-cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.15800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CS)C(O)=O" xsd:string [Term] id: CHEBI:17562 name: cytidine namespace: chebi_ontology alt_id: CHEBI:14063 alt_id: CHEBI:23515 alt_id: CHEBI:4053 alt_id: CHEBI:41649 alt_id: CHEBI:41686 alt_id: CHEBI:41704 def: "A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond." [] subset: 3_STAR synonym: "1-beta-D-Ribofuranosylcytosine" RELATED [HMDB] synonym: "1beta-D-ribofuranosylcytosine" RELATED [NIST_Chemistry_WebBook] synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" RELATED [PDBeChem] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" RELATED [ChEBI] synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [NIST_Chemistry_WebBook] synonym: "Cyd" RELATED [CBN] synonym: "Cytidin" RELATED [ChEBI] synonym: "Cytidine" EXACT [KEGG_COMPOUND] synonym: "cytidine" EXACT [UniProt] synonym: "cytidine" EXACT IUPAC_NAME [IUPAC] synonym: "Cytosine riboside" RELATED [HMDB] synonym: "cytosine-1beta-D-Ribofuranoside" RELATED [HMDB] synonym: "Zytidin" RELATED [ChEBI] xref: Beilstein:89173 {source="Beilstein"} xref: CAS:65-46-3 {source="NIST Chemistry WebBook"} xref: CAS:65-46-3 {source="KEGG COMPOUND"} xref: CAS:65-46-3 {source="ChemIDplus"} xref: DrugBank:DB02097 xref: Gmelin:84763 {source="Gmelin"} xref: HMDB:HMDB0000089 xref: KEGG:C00475 xref: KEGG:D07769 xref: MetaCyc:CYTIDINE xref: PDBeChem:CTN xref: PMID:12591866 {source="Europe PMC"} xref: PMID:15621516 {source="Europe PMC"} xref: PMID:19194376 {source="Europe PMC"} xref: Reaxys:89173 {source="Reaxys"} xref: Wikipedia:Cytidine is_a: CHEBI:23524 ! cytidines relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H13N3O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHDGCWIWMRVCDJ-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "243.21674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "243.08552" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string [Term] id: CHEBI:17568 name: uracil namespace: chebi_ontology alt_id: CHEBI:15288 alt_id: CHEBI:27210 alt_id: CHEBI:46375 alt_id: CHEBI:9882 def: "A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription." [] subset: 3_STAR synonym: "2,4(1H,3H)-pyrimidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "2,4-Dioxopyrimidine" RELATED [HMDB] synonym: "2,4-Pyrimidinedione" RELATED [HMDB] synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "U" RELATED [ChEBI] synonym: "Ura" RELATED [CBN] synonym: "URACIL" EXACT [PDBeChem] synonym: "Uracil" EXACT [KEGG_COMPOUND] synonym: "uracil" EXACT [UniProt] synonym: "Urazil" RELATED [ChEBI] xref: Beilstein:606623 {source="Beilstein"} xref: CAS:66-22-8 {source="NIST Chemistry WebBook"} xref: CAS:66-22-8 {source="KEGG COMPOUND"} xref: CAS:66-22-8 {source="ChemIDplus"} xref: DrugBank:DB03419 xref: Gmelin:2896 {source="Gmelin"} xref: HMDB:HMDB0000300 xref: KEGG:C00106 xref: KEGG:D00027 xref: KNApSAcK:C00001513 xref: MetaCyc:URACIL xref: PDBeChem:URA xref: PMID:11279060 {source="Europe PMC"} xref: PMID:12855717 {source="Europe PMC"} xref: PMID:15274295 {source="Europe PMC"} xref: PMID:16834123 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:18533995 {source="Europe PMC"} xref: PMID:18815805 {source="Europe PMC"} xref: PMID:19175333 {source="Europe PMC"} xref: PMID:22020693 {source="Europe PMC"} xref: PMID:22074393 {source="Europe PMC"} xref: PMID:22120518 {source="Europe PMC"} xref: PMID:22171528 {source="Europe PMC"} xref: PMID:22237209 {source="Europe PMC"} xref: PMID:22299724 {source="Europe PMC"} xref: PMID:22356544 {source="Europe PMC"} xref: PMID:22447672 {source="Europe PMC"} xref: PMID:22483865 {source="Europe PMC"} xref: PMID:22567906 {source="Europe PMC"} xref: PMID:22685418 {source="Europe PMC"} xref: PMID:3654008 {source="Europe PMC"} xref: Reaxys:606623 {source="Reaxys"} xref: Wikipedia:Uracil is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:43254 ! (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISAKRJDGNUQOIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.08684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.02728" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1cc[nH]c(=O)[nH]1" xsd:string [Term] id: CHEBI:175763 name: 2-trans,6-trans-farnesyl diphosphate(3-) namespace: chebi_ontology def: "An organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate." [] subset: 3_STAR synonym: "(2-trans,6-trans)-farnesyl diphosphate(3-)" RELATED [ChEBI] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl (phosphonatooxy)phosphonate" RELATED [ChEBI] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [UniProt] synonym: "(2E,6E)-farnesyl diphosphate(3-)" RELATED [ChEBI] synonym: "(E,E)-farnesyl diphosphate(3-)" RELATED [ChEBI] synonym: "farnesyl pyrophosphate(3-)" RELATED [ChEBI] synonym: "trans,trans-farnesyl diphosphate(3-)" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17407 ! 2-trans,6-trans-farnesyl diphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H25O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VWFJDQUYCIWHTN-YFVJMOTDSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "379.30230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "379.10920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:17578 name: toluene namespace: chebi_ontology alt_id: CHEBI:15248 alt_id: CHEBI:27022 alt_id: CHEBI:44023 alt_id: CHEBI:9624 def: "The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent." [] subset: 3_STAR synonym: "methylbenzene" RELATED [PDBeChem] synonym: "phenylmethane" RELATED [ChemIDplus] synonym: "Toluen" RELATED [NIST_Chemistry_WebBook] synonym: "TOLUENE" EXACT [PDBeChem] synonym: "Toluene" EXACT [KEGG_COMPOUND] synonym: "toluene" EXACT [ChEBI] synonym: "toluene" EXACT [UniProt] synonym: "toluene" EXACT IUPAC_NAME [IUPAC] synonym: "Toluol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:635760 {source="Beilstein"} xref: CAS:108-88-3 {source="KEGG COMPOUND"} xref: CAS:108-88-3 {source="NIST Chemistry WebBook"} xref: CAS:108-88-3 {source="ChemIDplus"} xref: DrugBank:DB01900 xref: Gmelin:2456 {source="Gmelin"} xref: KEGG:C01455 xref: PDBeChem:MBN xref: PMID:11182169 {source="Europe PMC"} xref: PMID:11314682 {source="Europe PMC"} xref: PMID:11846266 {source="Europe PMC"} xref: PMID:11991009 {source="Europe PMC"} xref: PMID:12062755 {source="Europe PMC"} xref: PMID:12213539 {source="Europe PMC"} xref: PMID:12237258 {source="Europe PMC"} xref: PMID:12784113 {source="Europe PMC"} xref: PMID:12876426 {source="Europe PMC"} xref: PMID:14512097 {source="Europe PMC"} xref: PMID:14559343 {source="Europe PMC"} xref: PMID:14605898 {source="Europe PMC"} xref: PMID:15015825 {source="Europe PMC"} xref: PMID:15019953 {source="Europe PMC"} xref: PMID:15119846 {source="Europe PMC"} xref: PMID:15193425 {source="Europe PMC"} xref: PMID:15542760 {source="Europe PMC"} xref: PMID:15567510 {source="Europe PMC"} xref: PMID:15695158 {source="Europe PMC"} xref: PMID:15796064 {source="Europe PMC"} xref: PMID:16316648 {source="Europe PMC"} xref: PMID:16348226 {source="Europe PMC"} xref: PMID:16601996 {source="Europe PMC"} xref: PMID:17145141 {source="Europe PMC"} xref: PMID:17175136 {source="Europe PMC"} xref: PMID:17497535 {source="Europe PMC"} xref: PMID:17725881 {source="Europe PMC"} xref: PMID:18397809 {source="Europe PMC"} xref: PMID:18832024 {source="Europe PMC"} xref: PMID:19261054 {source="Europe PMC"} xref: PMID:19384711 {source="Europe PMC"} xref: PMID:19429395 {source="Europe PMC"} xref: PMID:19635754 {source="Europe PMC"} xref: PMID:19765629 {source="Europe PMC"} xref: PMID:19825861 {source="Europe PMC"} xref: PMID:19928203 {source="Europe PMC"} xref: PMID:19969016 {source="Europe PMC"} xref: PMID:20347282 {source="Europe PMC"} xref: PMID:20837561 {source="Europe PMC"} xref: PMID:21430649 {source="Europe PMC"} xref: PMID:21655021 {source="Europe PMC"} xref: PMID:21731073 {source="Europe PMC"} xref: PMID:21802510 {source="Europe PMC"} xref: PMID:21840036 {source="Europe PMC"} xref: Reaxys:635760 {source="Reaxys"} xref: UM-BBD_compID:c0114 {source="UM-BBD"} xref: Wikipedia:Toluene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:27024 ! toluenes is_a: CHEBI:38975 ! methylbenzene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:62803 ! fuel additive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXFVVABEGXRONW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.13842" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccccc1" xsd:string [Term] id: CHEBI:17593 name: maltooligosaccharide namespace: chebi_ontology alt_id: CHEBI:11169 alt_id: CHEBI:18926 alt_id: CHEBI:543 alt_id: CHEBI:64478 def: "A glucooligosaccharide derived from glucose monomers linked via alpha-D-1,4 bonds as in maltose. The term is commonly applied to the series of linear oligosaccharides composed of two, three, four, five and six such units of glucose." [] subset: 3_STAR synonym: "(1->4)-alpha-D-glucooligosaccharides" RELATED [ChEBI] synonym: "maltooligosaccharides" RELATED [ChEBI] is_a: CHEBI:24268 ! glucooligosaccharide [Term] id: CHEBI:17596 name: inosine namespace: chebi_ontology alt_id: CHEBI:14456 alt_id: CHEBI:24841 alt_id: CHEBI:44407 alt_id: CHEBI:5927 def: "A purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond." [] subset: 3_STAR synonym: "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "9-(beta-D-ribofuranosyl)-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" RELATED [IUPAC] synonym: "9-beta-D-ribofuranosylhypoxanthine" RELATED [NIST_Chemistry_WebBook] synonym: "hypoxanthine D-riboside" RELATED [ChemIDplus] synonym: "hypoxanthosine" RELATED [ChemIDplus] synonym: "i" RELATED [ChEBI] synonym: "Inosin" RELATED [ChEBI] synonym: "inosina" RELATED INN [ChemIDplus] synonym: "INOSINE" EXACT [PDBeChem] synonym: "Inosine" EXACT [KEGG_COMPOUND] synonym: "inosine" EXACT [UniProt] synonym: "inosine" EXACT IUPAC_NAME [IUPAC] synonym: "inosine" RELATED INN [ChemIDplus] synonym: "inosinum" RELATED INN [ChemIDplus] xref: Beilstein:624889 {source="Beilstein"} xref: CAS:58-63-9 {source="ChemIDplus"} xref: CAS:58-63-9 {source="NIST Chemistry WebBook"} xref: CAS:58-63-9 {source="KEGG COMPOUND"} xref: Drug_Central:3301 {source="DrugCentral"} xref: ECMDB:ECMDB00195 xref: Gmelin:489332 {source="Gmelin"} xref: HMDB:HMDB0000195 xref: KEGG:C00294 xref: KEGG:D00054 xref: KNApSAcK:C00019692 xref: MetaCyc:INOSINE xref: PDBeChem:NOS xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:624889 {source="Reaxys"} xref: Wikipedia:Inosine xref: YMDB:YMDB00510 is_a: CHEBI:142355 ! purines D-ribonucleoside is_a: CHEBI:24844 ! inosines relationship: has_functional_parent CHEBI:17368 ! hypoxanthine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N4O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UGQMRVRMYYASKQ-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.22610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.08077" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" xsd:string [Term] id: CHEBI:17608 name: D-aldohexose namespace: chebi_ontology alt_id: CHEBI:12990 alt_id: CHEBI:21038 def: "Any D-aldose having a chain of six carbon atoms in the molecule." [] subset: 3_STAR synonym: "D-aldohexoses" RELATED [ChEBI] is_a: CHEBI:33917 ! aldohexose is_a: CHEBI:4194 ! D-hexose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:17620 name: ferulic acid namespace: chebi_ontology alt_id: CHEBI:14260 alt_id: CHEBI:24030 alt_id: CHEBI:42445 alt_id: CHEBI:5046 def: "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring." [] subset: 3_STAR synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-4'-hydroxy-3'-methoxycinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-4-Hydroxy-3-methoxycinnamic acid" RELATED [HMDB] synonym: "(E)-Ferulic acid" RELATED [ChemIDplus] synonym: "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI] synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI] synonym: "Ferulic acid" EXACT [KEGG_COMPOUND] synonym: "trans-4-Hydroxy-3-methoxycinnamic acid" RELATED [ChemIDplus] synonym: "trans-Ferulic acid" RELATED [ChemIDplus] xref: CAS:1135-24-6 {source="ChemIDplus"} xref: CAS:1135-24-6 {source="KEGG COMPOUND"} xref: CAS:537-98-4 {source="NIST Chemistry WebBook"} xref: CAS:537-98-4 {source="ChemIDplus"} xref: CAS:537-98-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000954 xref: KEGG:C01494 xref: KNApSAcK:C00002743 xref: MetaCyc:FERULIC-ACID xref: PDBeChem:FER xref: PMID:11041377 {source="Europe PMC"} xref: PMID:11982438 {source="Europe PMC"} xref: PMID:12529986 {source="Europe PMC"} xref: PMID:15162367 {source="Europe PMC"} xref: PMID:15309442 {source="Europe PMC"} xref: PMID:16011737 {source="Europe PMC"} xref: PMID:16185284 {source="Europe PMC"} xref: PMID:18582080 {source="Europe PMC"} xref: PMID:18651237 {source="Europe PMC"} xref: PMID:18707110 {source="Europe PMC"} xref: PMID:18795822 {source="Europe PMC"} xref: PMID:19594750 {source="Europe PMC"} xref: PMID:8821508 {source="Europe PMC"} xref: Reaxys:1570363 {source="Reaxys"} xref: Wikipedia:Ferulic_Acid is_a: CHEBI:24031 ! ferulic acids relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:64345 ! MALDI matrix material relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:68494 ! apoptosis inhibitor relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77307 ! cardioprotective agent relationship: is_conjugate_acid_of CHEBI:29749 ! ferulate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KSEBMYQBYZTDHS-HWKANZROSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.18400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C(O)=O)ccc1O" xsd:string [Term] id: CHEBI:17632 name: nitrate namespace: chebi_ontology alt_id: CHEBI:14654 alt_id: CHEBI:44487 alt_id: CHEBI:71263 def: "A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3." [] subset: 3_STAR synonym: "[NO3](-)" RELATED [IUPAC] synonym: "nitrate" EXACT [UniProt] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC] synonym: "NITRATE ION" RELATED [PDBeChem] synonym: "nitrate(1-)" RELATED [ChemIDplus] synonym: "NO3" RELATED [ChEBI] synonym: "NO3(-)" RELATED [IUPAC] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587575 {source="Beilstein"} xref: CAS:14797-55-8 {source="ChemIDplus"} xref: CAS:14797-55-8 {source="NIST Chemistry WebBook"} xref: Gmelin:1574 {source="Gmelin"} xref: MetaCyc:NITRATE {source="SUBMITTER"} xref: PDBeChem:NO3 xref: Wikipedia:Nitrate is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:48107 ! nitric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/NO3/c2-1(3)4/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHNBFGGVMKEFGY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.00490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.98837" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+]([O-])=O" xsd:string [Term] id: CHEBI:17634 name: D-glucose namespace: chebi_ontology alt_id: CHEBI:12965 alt_id: CHEBI:20999 def: "A glucose with D-configuration." [] subset: 3_STAR synonym: "D(+)-glucose" RELATED [ChemIDplus] synonym: "D-(+)-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "dextrose" RELATED [NIST_Chemistry_WebBook] synonym: "grape sugar" RELATED [ChemIDplus] synonym: "Traubenzucker" RELATED [ChemIDplus] xref: CAS:50-99-7 {source="NIST Chemistry WebBook"} xref: CAS:50-99-7 {source="ChemIDplus"} is_a: CHEBI:17234 ! glucose is_a: CHEBI:17608 ! D-aldohexose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:176497 name: geroprotector namespace: chebi_ontology def: "Any compound that supports healthy aging, slows the biological aging process, or extends lifespan." [] subset: 3_STAR synonym: "anti-aging agent" RELATED [ChEBI] synonym: "anti-aging agents" RELATED [ChEBI] synonym: "anti-aging drug" RELATED [ChEBI] synonym: "anti-aging drugs" RELATED [ChEBI] synonym: "geroprotective agent" RELATED [ChEBI] synonym: "geroprotective agents" RELATED [ChEBI] synonym: "geroprotectors" RELATED [ChEBI] xref: PMID:23372317 {source="Europe PMC"} xref: PMID:28580190 {source="Europe PMC"} xref: PMID:30885572 {source="Europe PMC"} xref: PMID:33144142 {source="Europe PMC"} xref: PMID:33973253 {source="Europe PMC"} xref: PMID:34606237 {source="Europe PMC"} xref: Wikipedia:Geroprotector is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:17654 name: electron acceptor namespace: chebi_ontology alt_id: CHEBI:14207 alt_id: CHEBI:14716 alt_id: CHEBI:7835 def: "A substance to which an electron may be transferred." [] subset: 3_STAR synonym: "electron acceptor" EXACT IUPAC_NAME [IUPAC] synonym: "Elektronenakzeptor" RELATED [ChEBI] synonym: "Oxidized donor" RELATED [KEGG_COMPOUND] xref: KEGG:C02177 is_a: CHEBI:15339 ! acceptor [Term] id: CHEBI:17659 name: UDP namespace: chebi_ontology alt_id: CHEBI:13445 alt_id: CHEBI:27230 alt_id: CHEBI:46402 alt_id: CHEBI:9802 subset: 3_STAR synonym: "UDP" EXACT [KEGG_COMPOUND] synonym: "uridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Uridine 5'-diphosphate" RELATED [KEGG_COMPOUND] synonym: "Uridine diphosphate" RELATED [ChemIDplus] xref: Beilstein:64707 {source="Beilstein"} xref: CAS:58-98-0 {source="ChemIDplus"} xref: CAS:58-98-0 {source="KEGG COMPOUND"} xref: DrugBank:DB03435 xref: KEGG:C00015 xref: KEGG:G10619 xref: KNApSAcK:C00007313 xref: Wikipedia:Uridine_Diphosphate is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:37039 ! pyrimidine ribonucleoside 5'-diphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58223 ! UDP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H14N2O12P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XCCTYIAWTASOJW-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "404.16126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "404.00220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:17668 name: ribonucleoside diphosphate namespace: chebi_ontology alt_id: CHEBI:15046 alt_id: CHEBI:26557 alt_id: CHEBI:8845 subset: 3_STAR synonym: "Ribonucleoside diphosphate" EXACT [KEGG_COMPOUND] synonym: "ribonucleoside diphosphates" RELATED [ChEBI] xref: KEGG:C03723 is_a: CHEBI:16862 ! nucleoside diphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11O10P2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "293.083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.98274" xsd:string [Term] id: CHEBI:176839 name: vitamin B3 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-3" RELATED [ChEBI] synonym: "vitamin B3" EXACT [ChEBI] synonym: "vitamin B3 vitamer" RELATED [ChEBI] synonym: "vitamin B3 vitamers" RELATED [ChEBI] synonym: "vitamins B3" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176840 name: vitamin B5 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-5" RELATED [ChEBI] synonym: "vitamin B5" EXACT [ChEBI] synonym: "vitamin B5 vitamer" RELATED [ChEBI] synonym: "vitamin B5 vitamers" RELATED [ChEBI] synonym: "vitamins B5" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176841 name: vitamin B7 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-7" RELATED [ChEBI] synonym: "vitamin B7" EXACT [ChEBI] synonym: "vitamin B7 vitamer" RELATED [ChEBI] synonym: "vitamin B7 vitamers" RELATED [ChEBI] synonym: "vitamins B7" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176894 name: vitamin B6 phosphate anion namespace: chebi_ontology subset: 3_STAR synonym: "vitamin B-6 phosphate anion" RELATED [ChEBI] synonym: "vitamin B-6 phosphate anions" RELATED [ChEBI] synonym: "vitamin B6 phosphate anions" RELATED [ChEBI] is_a: CHEBI:27306 ! vitamin B6 is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:36970 ! vitamin B6 phosphate [Term] id: CHEBI:17698 name: chloramphenicol namespace: chebi_ontology alt_id: CHEBI:13965 alt_id: CHEBI:23106 alt_id: CHEBI:23108 alt_id: CHEBI:3603 alt_id: CHEBI:47327 def: "An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions." [] subset: 3_STAR synonym: "(-)-chloramphenicol" RELATED [ChEBI] synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Amphicol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem] synonym: "Chloramphenicol" EXACT [KEGG_COMPOUND] synonym: "chloramphenicol" EXACT [UniProt] synonym: "chloramphenicol" RELATED INN [WHO_MedNet] synonym: "chloramphenicolum" RELATED INN [WHO_MedNet] synonym: "chlornitromycin" RELATED [ChEBI] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "cloramfenicol" RELATED INN [WHO_MedNet] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus] synonym: "Econochlor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "laevomycetinum" RELATED [ChemIDplus] synonym: "levomicetina" RELATED [ChemIDplus] synonym: "levomycetin" RELATED [ChemIDplus] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:2225532 {source="Beilstein"} xref: CAS:56-75-7 {source="NIST Chemistry WebBook"} xref: CAS:56-75-7 {source="ChemIDplus"} xref: Chemspider:5744 xref: Drug_Central:589 {source="DrugCentral"} xref: DrugBank:DB00446 xref: HMDB:HMDB0014589 xref: KEGG:C00918 xref: KEGG:D00104 xref: LINCS:LSM-5256 xref: MetaCyc:CHLORAMPHENICOL xref: Patent:GB795131 xref: Patent:GB796901 xref: Patent:US2483871 xref: Patent:US2483884 xref: Patent:US2483892 xref: Patent:US2839577 xref: PDBeChem:CLM xref: Pesticides:chloramphenicol {source="Alan Wood's Pesticides"} xref: PMID:11468347 {source="Europe PMC"} xref: PMID:12217690 {source="Europe PMC"} xref: PMID:16659995 {source="Europe PMC"} xref: PMID:16897441 {source="Europe PMC"} xref: PMID:17217404 {source="Europe PMC"} xref: PMID:17692887 {source="Europe PMC"} xref: PMID:17963326 {source="Europe PMC"} xref: PMID:18559535 {source="Europe PMC"} xref: PMID:18657290 {source="Europe PMC"} xref: PMID:18794387 {source="Europe PMC"} xref: PMID:23142491 {source="Europe PMC"} xref: PMID:23317719 {source="Europe PMC"} xref: PMID:23395526 {source="Europe PMC"} xref: PMID:23494278 {source="Europe PMC"} xref: PMID:23512826 {source="Europe PMC"} xref: PMID:23698443 {source="Europe PMC"} xref: PMID:657786 {source="Europe PMC"} xref: PMID:6653106 {source="Europe PMC"} xref: PMID:7040026 {source="Europe PMC"} xref: VSDB:1835 xref: Wikipedia:Chloramphenicol is_a: CHEBI:23824 ! diol is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12Cl2N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WIIZWVCIJKGZOK-RKDXNWHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "323.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.01233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:17716 name: lactose namespace: chebi_ontology alt_id: CHEBI:10296 alt_id: CHEBI:10380 alt_id: CHEBI:14497 alt_id: CHEBI:22460 alt_id: CHEBI:22760 alt_id: CHEBI:25005 alt_id: CHEBI:27755 alt_id: CHEBI:613009 def: "A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." [] subset: 3_STAR synonym: "(+)-lactose" RELATED [NIST_Chemistry_WebBook] synonym: "(Gal)1 (Glc)1" RELATED [KEGG_GLYCAN] synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC] synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [KEGG_COMPOUND] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "beta-Gal1,4-Glc" RELATED [ChEBI] synonym: "D-lactose" RELATED [ChemIDplus] synonym: "Galbeta1-4Glc" RELATED [ChEBI] synonym: "Lac" RELATED [JCBN] synonym: "lactobiose" RELATED [NIST_Chemistry_WebBook] synonym: "lactose" EXACT [UniProt] synonym: "Laktobiose" RELATED [ChEBI] synonym: "Laktose" RELATED [ChEBI] synonym: "Milchzucker" RELATED [ChEBI] synonym: "Milk sugar" RELATED [KEGG_COMPOUND] synonym: "milk sugar" RELATED [NIST_Chemistry_WebBook] synonym: "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: Beilstein:1292745 {source="Beilstein"} xref: CAS:63-42-3 {source="NIST Chemistry WebBook"} xref: CAS:63-42-3 {source="ChemIDplus"} xref: CAS:63-42-3 {source="KEGG COMPOUND"} xref: GlyGen:G74621DY xref: GlyTouCan:G74621DY xref: Gmelin:882872 {source="Gmelin"} xref: KEGG:C00243 xref: KEGG:D00046 xref: KEGG:G10504 xref: KNApSAcK:C00001136 xref: PMID:1292745 {source="Europe PMC"} xref: PMID:17329833 {source="Europe PMC"} xref: PMID:18300214 {source="Europe PMC"} xref: PMID:19053747 {source="ChEMBL"} xref: PMID:19846069 {source="Europe PMC"} xref: PMID:19913595 {source="Europe PMC"} xref: PMID:20094999 {source="Europe PMC"} xref: PMID:20503067 {source="Europe PMC"} xref: PMID:20699559 {source="Europe PMC"} xref: PMID:20873837 {source="Europe PMC"} xref: PMID:20961532 {source="Europe PMC"} xref: PMID:21403918 {source="Europe PMC"} xref: PMID:2432147 {source="Europe PMC"} xref: PMID:2456994 {source="Europe PMC"} xref: PMID:28690131 {source="Europe PMC"} xref: PMID:28807538 {source="Europe PMC"} xref: PMID:6194884 {source="Europe PMC"} xref: PMID:7574700 {source="Europe PMC"} xref: Reaxys:1292745 {source="Reaxys"} is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUBGYTABKSRVRQ-QKKXKWKRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:177333 name: organic tetracyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic tetracyclic compounds" RELATED [ChEBI] is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:17748 name: thymidine namespace: chebi_ontology alt_id: CHEBI:15244 alt_id: CHEBI:19273 alt_id: CHEBI:45782 alt_id: CHEBI:45834 alt_id: CHEBI:45917 alt_id: CHEBI:9579 def: "A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase." [] subset: 3_STAR synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI] synonym: "2'-deoxy-5-methyluridine" RELATED [ChemIDplus] synonym: "2'-deoxythymidine" RELATED [ChemIDplus] synonym: "2'-thymidine" RELATED [ChEBI] synonym: "5-methyl-2'-deoxyuridine" RELATED [ChemIDplus] synonym: "Deoxythymidine" RELATED [KEGG_COMPOUND] synonym: "dThd" RELATED [CBN] synonym: "T" RELATED [ChEBI] synonym: "THYMIDINE" EXACT [PDBeChem] synonym: "Thymidine" EXACT [KEGG_COMPOUND] synonym: "thymidine" EXACT IUPAC_NAME [IUPAC] synonym: "thymidine" EXACT [UniProt] synonym: "thymine 2'-deoxyriboside" RELATED [ChEBI] xref: Beilstein:89285 {source="Beilstein"} xref: CAS:50-89-5 {source="KEGG COMPOUND"} xref: CAS:50-89-5 {source="ChemIDplus"} xref: DrugBank:DB04485 xref: Gmelin:282610 {source="Gmelin"} xref: HMDB:HMDB0000273 xref: KEGG:C00214 xref: KNApSAcK:C00019698 xref: MetaCyc:THYMIDINE xref: PDBeChem:THM xref: PMID:22770225 {source="Europe PMC"} xref: PMID:2559771 {source="Europe PMC"} xref: Reaxys:89285 {source="Reaxys"} xref: Wikipedia:Thymidine is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_functional_parent CHEBI:17821 ! thymine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_enantiomer_of CHEBI:63624 ! telbivudine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQFYYKKMVGJFEH-XLPZGREQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.22860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.09027" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:17754 name: glycerol namespace: chebi_ontology alt_id: CHEBI:131422 alt_id: CHEBI:14334 alt_id: CHEBI:24351 alt_id: CHEBI:42998 alt_id: CHEBI:5448 def: "A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups." [] subset: 3_STAR synonym: "1,2,3-Propanetriol" RELATED [KEGG_COMPOUND] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG_COMPOUND] synonym: "Glycerin" RELATED [KEGG_COMPOUND] synonym: "glycerine" RELATED [ChEBI] synonym: "Glyceritol" RELATED [HMDB] synonym: "GLYCEROL" EXACT [PDBeChem] synonym: "Glycerol" EXACT [KEGG_COMPOUND] synonym: "glycerol" EXACT [UniProt] synonym: "glycerol" EXACT [ChEBI] synonym: "glycerol" RELATED INN [ChemIDplus] synonym: "glycerolum" RELATED INN [ChemIDplus] synonym: "glycyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Glyzerin" RELATED [ChEBI] synonym: "Gro" RELATED [JCBN] synonym: "Oelsuess" RELATED [ChEBI] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC] synonym: "Propanetriol" RELATED [HMDB] synonym: "Trihydroxypropane" RELATED [HMDB] xref: Beilstein:635685 {source="Beilstein"} xref: CAS:56-81-5 {source="KEGG COMPOUND"} xref: CAS:56-81-5 {source="NIST Chemistry WebBook"} xref: CAS:56-81-5 {source="ChemIDplus"} xref: Chemspider:733 xref: Drug_Central:1316 {source="DrugCentral"} xref: DrugBank:DB04077 xref: ECMDB:ECMDB00131 xref: FooDB:FDB000756 xref: Gmelin:26279 {source="Gmelin"} xref: HMDB:HMDB0000131 xref: KEGG:C00116 xref: KEGG:D00028 xref: KNApSAcK:C00001163 xref: LINCS:LSM-37180 xref: MetaCyc:GLYCEROL xref: PDB:2AJS xref: PDB:2D03 xref: PDBeChem:GOL xref: PMID:11302662 {source="Europe PMC"} xref: PMID:11958517 {source="Europe PMC"} xref: PMID:11994365 {source="Europe PMC"} xref: PMID:12672239 {source="ChEMBL"} xref: PMID:12687625 {source="Europe PMC"} xref: PMID:12689633 {source="Europe PMC"} xref: PMID:12713573 {source="Europe PMC"} xref: PMID:14559393 {source="Europe PMC"} xref: PMID:14563847 {source="Europe PMC"} xref: PMID:15026783 {source="Europe PMC"} xref: PMID:15342117 {source="Europe PMC"} xref: PMID:15786693 {source="Europe PMC"} xref: PMID:15983192 {source="Europe PMC"} xref: PMID:16244855 {source="Europe PMC"} xref: PMID:16258193 {source="Europe PMC"} xref: PMID:16319039 {source="Europe PMC"} xref: PMID:16349488 {source="Europe PMC"} xref: PMID:16475911 {source="Europe PMC"} xref: PMID:16651733 {source="Europe PMC"} xref: PMID:16664750 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:19184438 {source="Europe PMC"} xref: PMID:19231894 {source="Europe PMC"} xref: PMID:19460032 {source="Europe PMC"} xref: PMID:19548674 {source="Europe PMC"} xref: PMID:19795216 {source="Europe PMC"} xref: PMID:19956799 {source="Europe PMC"} xref: PMID:22705534 {source="Europe PMC"} xref: PMID:23562176 {source="Europe PMC"} xref: PMID:23747440 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:24835191 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:558160 {source="Europe PMC"} xref: PMID:6299616 {source="Europe PMC"} xref: PMID:7031247 {source="ChEMBL"} xref: PMID:7392035 {source="ChEMBL"} xref: PPDB:1317 xref: Reaxys:635685 {source="Reaxys"} xref: UM-BBD_compID:c0066 {source="UM-BBD"} xref: Wikipedia:Glycerol xref: YMDB:YMDB00283 is_a: CHEBI:17522 ! alditol is_a: CHEBI:27136 ! triol relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:27780 ! detergent relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEDCQBHIVMGVHV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.09382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)CO" xsd:string [Term] id: CHEBI:17761 name: ceramide namespace: chebi_ontology alt_id: CHEBI:12487 alt_id: CHEBI:13954 alt_id: CHEBI:23074 alt_id: CHEBI:7242 def: "Ceramides (N-acyl-sphingoid bases) are a major subclass of sphingoid base derivatives with an amide-linked fatty acid. The fatty acids are typically saturated or monounsaturated with chain lengths from 14 to 26 carbon atoms; the presence of a hydroxyl group on carbon 2 is fairly common. Ceramides are generally precursors of more complex sphingolipids. In the illustrated generalised structure, R(1) = OH, OX (where X = acyl, glycosyl, phosphate, phosphonate, etc.), or H." [] subset: 3_STAR synonym: "a ceramide" RELATED [UniProt] synonym: "Cer" RELATED [CBN] synonym: "Ceramide" EXACT [KEGG_COMPOUND] synonym: "ceramides" RELATED [ChEBI] synonym: "N-acylated sphingoid" RELATED [CBN] xref: KEGG:C00195 xref: LIPID_MAPS_class:LMSP02 {source="LIPID MAPS"} xref: PMID:7542630 {source="Europe PMC"} xref: Wikipedia:Ceramide is_a: CHEBI:26739 ! sphingolipid is_a: CHEBI:37622 ! carboxamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6NO2R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.09590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.03985" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]([*])[C@H](C[*])NC([*])=O" xsd:string [Term] id: CHEBI:177898 name: omega-carboxy-(fatty acyl)-CoA(5-) namespace: chebi_ontology def: "An acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any omega-carboxy-(fatty acyl)-CoA; major species at pH 7.3." [] subset: 2_STAR synonym: "an omega-carboxy-(fatty acyl)-CoA" RELATED [UniProt] is_a: CHEBI:133241 ! omega-carboxyacyl-CoA(5-) is_a: CHEBI:18059 ! lipid property_value: http://purl.obolibrary.org/obo/chebi/charge "-5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H31N7O19P3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "834.516" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "834.06083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)*C([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:17790 name: methanol namespace: chebi_ontology alt_id: CHEBI:14588 alt_id: CHEBI:25227 alt_id: CHEBI:44080 alt_id: CHEBI:44553 alt_id: CHEBI:6816 def: "The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group." [] subset: 3_STAR synonym: "carbinol" RELATED [ChemIDplus] synonym: "CH3OH" RELATED [ChEBI] synonym: "MeOH" RELATED [ChEBI] synonym: "METHANOL" EXACT [PDBeChem] synonym: "Methanol" EXACT [KEGG_COMPOUND] synonym: "methanol" EXACT [UniProt] synonym: "methanol" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl alcohol" RELATED [KEGG_COMPOUND] synonym: "Methylalkohol" RELATED [NIST_Chemistry_WebBook] synonym: "spirit of wood" RELATED [HMDB] synonym: "wood alcohol" RELATED [ChemIDplus] synonym: "wood naphtha" RELATED [ChemIDplus] synonym: "wood spirit" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1098229 {source="Beilstein"} xref: CAS:67-56-1 {source="KEGG COMPOUND"} xref: CAS:67-56-1 {source="NIST Chemistry WebBook"} xref: CAS:67-56-1 {source="ChemIDplus"} xref: Gmelin:449 {source="Gmelin"} xref: HMDB:HMDB0001875 xref: KEGG:C00132 xref: KEGG:D02309 xref: MetaCyc:METOH xref: PDBeChem:MOH xref: PMID:11141607 {source="Europe PMC"} xref: PMID:11430978 {source="Europe PMC"} xref: PMID:11489599 {source="Europe PMC"} xref: PMID:11680737 {source="Europe PMC"} xref: PMID:11684179 {source="Europe PMC"} xref: PMID:14012711 {source="Europe PMC"} xref: PMID:14678513 {source="Europe PMC"} xref: PMID:14760634 {source="Europe PMC"} xref: PMID:15172721 {source="Europe PMC"} xref: PMID:15906011 {source="Europe PMC"} xref: PMID:16705261 {source="Europe PMC"} xref: PMID:17451998 {source="Europe PMC"} xref: PMID:17733096 {source="Europe PMC"} xref: PMID:19064074 {source="Europe PMC"} xref: PMID:19850112 {source="Europe PMC"} xref: PMID:20314698 {source="Europe PMC"} xref: Reaxys:1098229 {source="Reaxys"} xref: UM-BBD_compID:c0132 {source="UM-BBD"} xref: Wikipedia:Methanol is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:33292 ! fuel relationship: has_role CHEBI:48360 ! amphiprotic solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:52090 ! methoxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O/c1-2/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OKKJLVBELUTLKV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.02621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO" xsd:string [Term] id: CHEBI:17792 name: organohalogen compound namespace: chebi_ontology alt_id: CHEBI:13444 alt_id: CHEBI:36684 alt_id: CHEBI:8767 def: "A compound containing at least one carbon-halogen bond (where X is a halogen atom)." [] subset: 3_STAR synonym: "organic halide" RELATED [KEGG_COMPOUND] synonym: "organic halides" RELATED [ChEBI] synonym: "organohalogen compounds" RELATED [ChEBI] synonym: "RX" RELATED [UniProt] synonym: "RX" RELATED [KEGG_COMPOUND] xref: KEGG:C01322 xref: MetaCyc:Organohalogen-Compounds is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:37578 ! halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "**" xsd:string [Term] id: CHEBI:17815 name: 1,2-diacyl-sn-glycerol namespace: chebi_ontology alt_id: CHEBI:11150 alt_id: CHEBI:13582 alt_id: CHEBI:495 subset: 3_STAR synonym: "1,2-Diacyl-sn-glycerol" EXACT [KEGG_COMPOUND] synonym: "1,2-diacyl-sn-glycerols" RELATED [ChEBI] synonym: "1,2-Diacylglycerol" RELATED [KEGG_COMPOUND] synonym: "a 1,2-diacyl-sn-glycerol" RELATED [UniProt] synonym: "D-1,2-Diacylglycerol" RELATED [KEGG_COMPOUND] synonym: "L-1,2-Diacylglycerol" RELATED [KEGG_COMPOUND] xref: KEGG:C00641 xref: LIPID_MAPS_instance:LMGL02010000 {source="LIPID MAPS"} is_a: CHEBI:49172 ! 1,2-diglyceride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O5R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.09810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.02152" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](COC([*])=O)OC([*])=O" xsd:string [Term] id: CHEBI:17821 name: thymine namespace: chebi_ontology alt_id: CHEBI:15247 alt_id: CHEBI:27004 alt_id: CHEBI:46017 alt_id: CHEBI:9580 def: "A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group." [] subset: 3_STAR synonym: "2,4-dihydroxy-5-methylpyrimidine" RELATED [NIST_Chemistry_WebBook] synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [IUPAC] synonym: "5-Methyluracil" RELATED [KEGG_COMPOUND] synonym: "5-methyluracil" RELATED [NIST_Chemistry_WebBook] synonym: "T" RELATED [ChEBI] synonym: "Thy" RELATED [CBN] synonym: "Thymin" RELATED [ChemIDplus] synonym: "THYMINE" EXACT [PDBeChem] synonym: "Thymine" EXACT [KEGG_COMPOUND] synonym: "thymine" EXACT [UniProt] synonym: "thymine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:607626 {source="Beilstein"} xref: CAS:65-71-4 {source="NIST Chemistry WebBook"} xref: CAS:65-71-4 {source="ChemIDplus"} xref: CAS:65-71-4 {source="KEGG COMPOUND"} xref: DrugBank:DB03462 xref: Gmelin:278790 {source="Gmelin"} xref: KEGG:C00178 xref: KNApSAcK:C00001511 xref: PDBeChem:TDR xref: PMID:23237383 {source="Europe PMC"} xref: Wikipedia:Thymine is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWQNBRDOKXIBIV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.11342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1c[nH]c(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:17822 name: serine namespace: chebi_ontology alt_id: CHEBI:15081 alt_id: CHEBI:26648 alt_id: CHEBI:9116 def: "An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group." [] subset: 3_STAR synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxyalanine" RELATED [KEGG_COMPOUND] synonym: "Serin" RELATED [ChEBI] synonym: "Serine" EXACT [KEGG_COMPOUND] synonym: "serine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721402 {source="Beilstein"} xref: CAS:302-84-1 {source="NIST Chemistry WebBook"} xref: CAS:302-84-1 {source="ChemIDplus"} xref: CAS:302-84-1 {source="KEGG COMPOUND"} xref: Gmelin:26429 {source="Gmelin"} xref: KEGG:C00716 xref: KNApSAcK:C00001393 xref: Reaxys:1721402 {source="Reaxys"} xref: Wikipedia:Serine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:24712 ! hydroxymethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32845 ! serinate relationship: is_conjugate_base_of CHEBI:32846 ! serinium relationship: is_tautomer_of CHEBI:35243 ! serine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.09262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CO)C(O)=O" xsd:string [Term] id: CHEBI:17855 name: triglyceride namespace: chebi_ontology alt_id: CHEBI:15255 alt_id: CHEBI:27085 alt_id: CHEBI:9664 def: "Any glyceride resulting from the condensation of all three hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids." [] subset: 3_STAR synonym: "a triacylglycerol" RELATED [UniProt] synonym: "Triacylglycerol" RELATED [KEGG_COMPOUND] synonym: "triacylglycerols" RELATED [LIPID_MAPS] synonym: "Triglycerid" RELATED [ChEBI] synonym: "Triglyceride" EXACT [KEGG_COMPOUND] synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC] synonym: "triglycerides" RELATED [ChEBI] synonym: "Triglyzerid" RELATED [ChEBI] xref: KEGG:C00422 xref: LIPID_MAPS_class:LMGL0301 {source="LIPID MAPS"} xref: PMID:2474544 {source="Europe PMC"} is_a: CHEBI:47778 ! glyceride is_a: CHEBI:76579 ! triradylglycerol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O6R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.10030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.00861" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(=O)OCC(COC([*])=O)OC([*])=O" xsd:string [Term] id: CHEBI:17858 name: glutathione disulfide namespace: chebi_ontology alt_id: CHEBI:14328 alt_id: CHEBI:14720 alt_id: CHEBI:24336 alt_id: CHEBI:42832 alt_id: CHEBI:7840 subset: 3_STAR synonym: "(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)" EXACT IUPAC_NAME [IUPAC] synonym: "Glutathione disulfide" EXACT [KEGG_COMPOUND] synonym: "glutathione disulphide" RELATED [ChemIDplus] synonym: "GSSG" RELATED [KEGG_COMPOUND] synonym: "oxidised glutathione" RELATED [ChEBI] synonym: "Oxidized glutathione" RELATED [KEGG_COMPOUND] synonym: "OXIDIZED GLUTATHIONE DISULFIDE" RELATED [PDBeChem] synonym: "Oxiglutatione" RELATED [KEGG_COMPOUND] xref: CAS:27025-41-8 {source="ChemIDplus"} xref: CAS:27025-41-8 {source="KEGG COMPOUND"} xref: Drug_Central:5130 {source="DrugCentral"} xref: DrugBank:DB03310 xref: KEGG:C00127 xref: KEGG:D00031 xref: PDBeChem:GDS is_a: CHEBI:24337 ! glutathione derivative is_a: CHEBI:35489 ! organic disulfide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58297 ! glutathione disulfide(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32N6O12S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YPZRWBKMTBYPTK-BJDJZHNGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "612.63332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "612.15196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:17859 name: glutaric acid namespace: chebi_ontology alt_id: CHEBI:24330 alt_id: CHEBI:43097 alt_id: CHEBI:5434 def: "An alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid." [] subset: 3_STAR synonym: "1,3-Propanedicarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "1,5-pentanedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "GLUTARIC ACID" EXACT [PDBeChem] synonym: "Glutaric acid" EXACT [KEGG_COMPOUND] synonym: "Glutarsaeure" RELATED [ChEBI] synonym: "Pentanedioic acid" RELATED [KEGG_COMPOUND] synonym: "pentanedioic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1209725 {source="Beilstein"} xref: CAS:110-94-1 {source="KEGG COMPOUND"} xref: CAS:110-94-1 {source="NIST Chemistry WebBook"} xref: CAS:110-94-1 {source="ChemIDplus"} xref: DrugBank:DB03553 xref: Gmelin:26809 {source="Gmelin"} xref: HMDB:HMDB0000661 xref: KEGG:C00489 xref: KNApSAcK:C00001184 xref: LIPID_MAPS_instance:LMFA01170046 {source="LIPID MAPS"} xref: PDBeChem:GUA xref: PMID:24297153 {source="Europe PMC"} xref: PMID:24587932 {source="Europe PMC"} xref: PMID:24900967 {source="Europe PMC"} xref: Reaxys:1209725 {source="Reaxys"} xref: Wikipedia:Glutaric_acid is_a: CHEBI:189840 ! dicarboxylic fatty acid is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:35907 ! glutarate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JFCQEDHGNNZCLN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11462" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCC(O)=O" xsd:string [Term] id: CHEBI:17883 name: hydrogen chloride namespace: chebi_ontology alt_id: CHEBI:13364 alt_id: CHEBI:24635 alt_id: CHEBI:5590 def: "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms." [] subset: 3_STAR synonym: "[HCl]" RELATED [IUPAC] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "chlorure d'hydrogene" RELATED [ChEBI] synonym: "Chlorwasserstoff" RELATED [ChEBI] synonym: "cloruro de hidrogeno" RELATED [ChEBI] synonym: "HCl" RELATED [KEGG_COMPOUND] synonym: "hydrochloric acid" RELATED [ChemIDplus] synonym: "Hydrochloride" RELATED [KEGG_COMPOUND] synonym: "Hydrogen chloride" EXACT [KEGG_COMPOUND] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenchlorid" RELATED [ChEBI] synonym: "Wasserstoffchlorid" RELATED [ChEBI] xref: CAS:7647-01-0 {source="ChemIDplus"} xref: CAS:7647-01-0 {source="NIST Chemistry WebBook"} xref: CAS:7647-01-0 {source="KEGG COMPOUND"} xref: Drug_Central:4568 {source="DrugCentral"} xref: Gmelin:322 {source="Gmelin"} xref: HMDB:HMDB0002306 xref: KEGG:C01327 xref: KEGG:D02057 xref: MetaCyc:HCL xref: PMID:15823700 {source="Europe PMC"} xref: PMID:17492841 {source="Europe PMC"} xref: PMID:22804993 {source="Europe PMC"} xref: Reaxys:1098214 {source="Reaxys"} xref: Wikipedia:HCl xref: Wikipedia:Hydrochloric_acid is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:17996 ! chloride relationship: is_conjugate_base_of CHEBI:50315 ! chloronium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClH" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HCl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "36.46064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "35.97668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[H]" xsd:string [Term] id: CHEBI:17891 name: donor namespace: chebi_ontology alt_id: CHEBI:14202 alt_id: CHEBI:4697 def: "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity." [] subset: 3_STAR synonym: "Donator" RELATED [ChEBI] synonym: "donneur" RELATED [ChEBI] synonym: "Donor" EXACT [KEGG_COMPOUND] xref: KEGG:C01351 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:17895 name: L-tyrosine namespace: chebi_ontology alt_id: CHEBI:13181 alt_id: CHEBI:21411 alt_id: CHEBI:46070 alt_id: CHEBI:46161 alt_id: CHEBI:6313 def: "An optically active form of tyrosine having L-configuration." [] subset: 3_STAR synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "(S)-(-)-Tyrosine" RELATED [HMDB] synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-Tyrosine" RELATED [HMDB] synonym: "4-hydroxy-L-phenylalanine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Tyrosin" RELATED [ChEBI] synonym: "L-Tyrosine" EXACT [KEGG_COMPOUND] synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "Tyr" RELATED [ChEBI] synonym: "TYROSINE" RELATED [PDBeChem] synonym: "Tyrosine" RELATED [KEGG_COMPOUND] synonym: "Y" RELATED [ChEBI] xref: Beilstein:392441 {source="Beilstein"} xref: CAS:60-18-4 {source="ChemIDplus"} xref: CAS:60-18-4 {source="NIST Chemistry WebBook"} xref: CAS:60-18-4 {source="KEGG COMPOUND"} xref: Drug_Central:2786 {source="DrugCentral"} xref: DrugBank:DB00135 xref: ECMDB:ECMDB00158 xref: Gmelin:50929 {source="Gmelin"} xref: HMDB:HMDB0000158 xref: KEGG:C00082 xref: KEGG:D00022 xref: KNApSAcK:C00001397 xref: MetaCyc:TYR xref: PDBeChem:TYR xref: PMID:15171683 {source="Europe PMC"} xref: PMID:22360849 {source="Europe PMC"} xref: PMID:22402312 {source="Europe PMC"} xref: Reaxys:392441 {source="Reaxys"} xref: UM-BBD_compID:c0234 {source="UM-BBD"} xref: Wikipedia:Tyrosine xref: YMDB:YMDB00364 is_a: CHEBI:18186 ! tyrosine is_a: CHEBI:73690 ! erythrose 4-phosphate/phosphoenolpyruvate family amino acid relationship: has_functional_parent CHEBI:46209 ! L-tyrosinal relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:64416 ! EC 1.3.1.43 (arogenate dehydrogenase) inhibitor relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32760 ! L-tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32762 ! L-tyrosinium relationship: is_enantiomer_of CHEBI:28479 ! D-tyrosine relationship: is_tautomer_of CHEBI:58315 ! L-tyrosine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:17920 name: 3-methyleneoxindole namespace: chebi_ontology alt_id: CHEBI:11859 alt_id: CHEBI:1601 alt_id: CHEBI:20131 subset: 3_STAR synonym: "3-methylene-1,3-dihydro-2H-indol-2-one" RELATED [IUBMB] synonym: "3-Methyleneoxindole" EXACT [KEGG_COMPOUND] synonym: "3-methyleneoxindole" EXACT [UniProt] synonym: "3-methylidene-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC] xref: CAS:1861-29-6 {source="KEGG COMPOUND"} xref: KEGG:C02796 is_a: CHEBI:38459 ! oxindoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IGXUUWYVUGBMFT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.15800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=C1C(=O)Nc2ccccc12" xsd:string [Term] id: CHEBI:17955 name: 2'-deoxyribonucleoside diphosphate namespace: chebi_ontology alt_id: CHEBI:11396 alt_id: CHEBI:19256 alt_id: CHEBI:838 subset: 3_STAR synonym: "2'-Deoxyribonucleoside diphosphate" EXACT [KEGG_COMPOUND] synonym: "2'-deoxyribonucleoside diphosphates" RELATED [ChEBI] xref: KEGG:C04232 is_a: CHEBI:16862 ! nucleoside diphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11O9P2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "277.083" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "276.98783" xsd:string [Term] id: CHEBI:17968 name: butyrate namespace: chebi_ontology alt_id: CHEBI:13924 alt_id: CHEBI:22946 def: "A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "1-butanoate" RELATED [ChEBI] synonym: "1-butyrate" RELATED [ChEBI] synonym: "1-propanecarboxylate" RELATED [ChEBI] synonym: "butanate" RELATED [ChEBI] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "butanoate" RELATED [ChEBI] synonym: "butanoate" RELATED [UniProt] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "butyrate" EXACT [IUPAC] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC] synonym: "n-butanoate" RELATED [ChEBI] synonym: "n-butyrate" RELATED [ChemIDplus] synonym: "propanecarboxylate" RELATED [ChEBI] synonym: "propylformate" RELATED [ChEBI] xref: Beilstein:3601060 {source="Beilstein"} xref: CAS:461-55-2 {source="ChemIDplus"} xref: Gmelin:324289 {source="Gmelin"} xref: KEGG:C00246 xref: MetaCyc:BUTYRIC_ACID xref: PMID:17190852 {source="Europe PMC"} xref: PMID:7496326 {source="Europe PMC"} xref: Reaxys:3601060 {source="Reaxys"} xref: UM-BBD_compID:c0035 {source="UM-BBD"} is_a: CHEBI:78115 ! fatty acid anion 4:0 relationship: has_role CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30772 ! butyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FERIUCNNQQJTOY-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.09718" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.04515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC([O-])=O" xsd:string [Term] id: CHEBI:17984 name: acyl-CoA namespace: chebi_ontology alt_id: CHEBI:13727 alt_id: CHEBI:13802 alt_id: CHEBI:22223 alt_id: CHEBI:2455 def: "A thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any carboxylic acid." [] subset: 3_STAR synonym: "Acyl coenzyme A" RELATED [KEGG_COMPOUND] synonym: "Acyl-CoA" EXACT [KEGG_COMPOUND] xref: CAS:9029-97-4 {source="KEGG COMPOUND"} xref: KEGG:C00040 xref: PMID:11264983 {source="Europe PMC"} xref: PMID:11524729 {source="Europe PMC"} xref: PMID:16495773 {source="Europe PMC"} xref: PMID:21514367 {source="Europe PMC"} xref: PMID:21541677 {source="Europe PMC"} is_a: CHEBI:140325 ! secondary carboxamide is_a: CHEBI:37240 ! adenosine 3',5'-bisphosphate is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_role CHEBI:62049 ! acyl donor relationship: is_conjugate_acid_of CHEBI:58342 ! acyl-CoA(4-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H35N7O17P3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "794.53600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "794.10230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" xsd:string [Term] id: CHEBI:17992 name: sucrose namespace: chebi_ontology alt_id: CHEBI:15128 alt_id: CHEBI:26812 alt_id: CHEBI:45795 alt_id: CHEBI:9314 def: "A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose." [] subset: 3_STAR synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG_COMPOUND] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN] synonym: "Cane sugar" RELATED [KEGG_COMPOUND] synonym: "sacarosa" RELATED [ChEBI] synonym: "Saccharose" RELATED [KEGG_COMPOUND] synonym: "Sacharose" RELATED [ChEBI] synonym: "SUCROSE" EXACT [PDBeChem] synonym: "Sucrose" EXACT [KEGG_COMPOUND] synonym: "sucrose" EXACT [UniProt] synonym: "table sugar" RELATED [ChemIDplus] synonym: "White sugar" RELATED [HMDB] xref: Beilstein:90825 {source="Beilstein"} xref: CAS:57-50-1 {source="KEGG COMPOUND"} xref: CAS:57-50-1 {source="ChemIDplus"} xref: CAS:57-50-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:4610 {source="DrugCentral"} xref: DrugBank:DB02772 xref: Gmelin:97695 {source="Gmelin"} xref: HMDB:HMDB0000258 xref: KEGG:C00089 xref: KEGG:D00025 xref: KEGG:D06533 xref: KEGG:G00370 xref: KNApSAcK:C00001151 xref: MetaCyc:SUCROSE xref: PDBeChem:SUC xref: PMID:11021636 {source="Europe PMC"} xref: PMID:11093712 {source="Europe PMC"} xref: PMID:11111003 {source="Europe PMC"} xref: PMID:12065720 {source="Europe PMC"} xref: PMID:12706980 {source="Europe PMC"} xref: PMID:13508893 {source="Europe PMC"} xref: PMID:15291457 {source="Europe PMC"} xref: PMID:15660210 {source="Europe PMC"} xref: PMID:15792978 {source="Europe PMC"} xref: PMID:15845855 {source="Europe PMC"} xref: PMID:16228482 {source="Europe PMC"} xref: PMID:16304615 {source="Europe PMC"} xref: PMID:16313996 {source="Europe PMC"} xref: PMID:16525719 {source="Europe PMC"} xref: PMID:16660545 {source="Europe PMC"} xref: PMID:16663947 {source="Europe PMC"} xref: PMID:16665852 {source="Europe PMC"} xref: PMID:17233733 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17597061 {source="Europe PMC"} xref: PMID:18625236 {source="Europe PMC"} xref: PMID:19199566 {source="Europe PMC"} xref: PMID:19726178 {source="Europe PMC"} xref: PMID:21703290 {source="Europe PMC"} xref: PMID:21972845 {source="Europe PMC"} xref: PMID:22085755 {source="Europe PMC"} xref: PMID:22311778 {source="Europe PMC"} xref: PMID:22404833 {source="Europe PMC"} xref: PMID:22751876 {source="Europe PMC"} xref: Reaxys:1435311 {source="Reaxys"} xref: Reaxys:90825 {source="Reaxys"} xref: Wikipedia:Sucrose is_a: CHEBI:24407 ! glycosyl glycoside relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:50505 ! sweetening agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CZMRCDWAGMRECN-UGDNZRGBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:17996 name: chloride namespace: chebi_ontology alt_id: CHEBI:13291 alt_id: CHEBI:13970 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:48804 def: "A halide anion formed when chlorine picks up an electron to form an an anion." [] subset: 3_STAR synonym: "Chloride" EXACT [KEGG_COMPOUND] synonym: "chloride" EXACT [UniProt] synonym: "chloride" EXACT IUPAC_NAME [IUPAC] synonym: "CHLORIDE ION" RELATED [PDBeChem] synonym: "Chloride ion" RELATED [KEGG_COMPOUND] synonym: "Chloride(1-)" RELATED [ChemIDplus] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorine anion" RELATED [NIST_Chemistry_WebBook] synonym: "Cl(-)" RELATED [IUPAC] synonym: "Cl-" RELATED [KEGG_COMPOUND] xref: Beilstein:3587171 {source="Beilstein"} xref: CAS:16887-00-6 {source="ChemIDplus"} xref: CAS:16887-00-6 {source="NIST Chemistry WebBook"} xref: CAS:16887-00-6 {source="KEGG COMPOUND"} xref: Gmelin:14910 {source="Gmelin"} xref: KEGG:C00115 xref: KEGG:C00698 xref: PDBeChem:CL xref: UM-BBD_compID:c0884 {source="UM-BBD"} is_a: CHEBI:16042 ! halide anion is_a: CHEBI:33432 ! monoatomic chlorine relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17883 ! hydrogen chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-]" xsd:string [Term] id: CHEBI:18019 name: L-lysine namespace: chebi_ontology alt_id: CHEBI:13135 alt_id: CHEBI:21351 alt_id: CHEBI:43950 alt_id: CHEBI:6264 def: "An L-alpha-amino acid; the L-isomer of lysine." [] subset: 3_STAR synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2,6-diaminohexanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha,epsilon-diaminocaproic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-lysine" RELATED [NIST_Chemistry_WebBook] synonym: "6-ammonio-L-norleucine" RELATED [PDBeChem] synonym: "K" RELATED [NIST_Chemistry_WebBook] synonym: "L-2,6-Diaminocaproic acid" RELATED [HMDB] synonym: "L-Lysin" RELATED [ChEBI] synonym: "L-Lysine" EXACT [KEGG_COMPOUND] synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC] synonym: "Lys" RELATED [NIST_Chemistry_WebBook] synonym: "lysina" RELATED INN [WHO_MedNet] synonym: "lysine" RELATED INN [WHO_MedNet] synonym: "Lysine acid" RELATED [KEGG_COMPOUND] synonym: "lysinum" RELATED INN [WHO_MedNet] xref: Beilstein:1722531 {source="Beilstein"} xref: CAS:56-87-1 {source="ChemIDplus"} xref: CAS:56-87-1 {source="NIST Chemistry WebBook"} xref: CAS:56-87-1 {source="KEGG COMPOUND"} xref: Drug_Central:1622 {source="DrugCentral"} xref: DrugBank:DB00123 xref: ECMDB:ECMDB00182 xref: Gmelin:364182 {source="Gmelin"} xref: HMDB:HMDB0000182 xref: KEGG:C00047 xref: KEGG:D02304 xref: KNApSAcK:C00001378 xref: MetaCyc:LYS xref: PMID:10930630 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17051348 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:22019452 {source="Europe PMC"} xref: PMID:22064742 {source="Europe PMC"} xref: PMID:22575419 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:23167968 {source="Europe PMC"} xref: PMID:23325920 {source="Europe PMC"} xref: PMID:23722415 {source="Europe PMC"} xref: PMID:24064214 {source="Europe PMC"} xref: PMID:24831709 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: PMID:8587651 {source="Europe PMC"} xref: Reaxys:1722531 {source="Reaxys"} xref: Wikipedia:Lysine xref: YMDB:YMDB00330 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:25094 ! lysine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32550 ! L-lysinate relationship: is_conjugate_base_of CHEBI:32551 ! L-lysinium(1+) relationship: is_enantiomer_of CHEBI:16855 ! D-lysine relationship: is_tautomer_of CHEBI:133538 ! L-lysine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:18021 name: phosphoenolpyruvate namespace: chebi_ontology alt_id: CHEBI:14812 alt_id: CHEBI:26054 alt_id: CHEBI:8147 def: "A monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid." [] subset: 3_STAR synonym: "2-(phosphonooxy)-2-propenoate" RELATED [CBN] synonym: "2-(phosphonooxy)acrylate" RELATED [ChemIDplus] synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" RELATED [CBN] synonym: "2-hydroxy-2-propenoate phosphate (ester)" RELATED [CBN] synonym: "O-phosphono-enol-pyruvate" RELATED [CBN] synonym: "PEP" RELATED [KEGG_COMPOUND] synonym: "PHOSPHOENOLPYRUVATE" EXACT [PDBeChem] synonym: "Phosphoenolpyruvate" EXACT [KEGG_COMPOUND] synonym: "phosphoenolpyruvate(1-)" RELATED [ChEBI] xref: CAS:73-89-2 {source="ChemIDplus"} xref: KEGG:C00074 xref: PDBeChem:PEP xref: Reaxys:3946007 {source="Reaxys"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:37080 ! acrylate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:44897 ! phosphoenolpyruvic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O6P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTBNBXWJWCWCIK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.03402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.97510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)OC(=C)C([O-])=O" xsd:string [Term] id: CHEBI:18035 name: diglyceride namespace: chebi_ontology alt_id: CHEBI:14135 alt_id: CHEBI:23653 alt_id: CHEBI:4481 def: "A glyceride that is glycerol in which any two of the hydroxy groups have been acylated. In the structure shown, two of the R groups (positions not specified) are acyl groups while the remaining R group can be either H or an alkyl group." [] subset: 3_STAR synonym: "a diacylglycerol" RELATED [UniProt] synonym: "di-O-acylglycerols" RELATED [ChEBI] synonym: "Diacylglycerol" RELATED [KEGG_COMPOUND] synonym: "diacylglycerols" RELATED [LIPID_MAPS] synonym: "Diglyceride" EXACT [KEGG_COMPOUND] synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC] synonym: "diglycerides" RELATED [ChEBI] xref: KEGG:C00165 xref: LIPID_MAPS_class:LMGL0201 {source="LIPID MAPS"} is_a: CHEBI:47778 ! glyceride is_a: CHEBI:76578 ! diradylglycerol relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O5R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.02387" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OCC(CO[*])O[*]" xsd:string [Term] id: CHEBI:18050 name: L-glutamine namespace: chebi_ontology alt_id: CHEBI:13110 alt_id: CHEBI:21308 alt_id: CHEBI:42812 alt_id: CHEBI:42814 alt_id: CHEBI:42899 alt_id: CHEBI:42943 alt_id: CHEBI:6227 def: "An optically active form of glutamine having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI] synonym: "Glutamic acid 5-amide" RELATED [HMDB] synonym: "Glutamic acid amide" RELATED [HMDB] synonym: "GLUTAMINE" RELATED [PDBeChem] synonym: "L-(+)-glutamine" RELATED [ChemIDplus] synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "L-2-aminoglutaramic acid" RELATED [DrugBank] synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI] synonym: "L-glutamic acid gamma-amide" RELATED [NIST_Chemistry_WebBook] synonym: "L-Glutamin" RELATED [ChEBI] synonym: "L-Glutamine" EXACT [KEGG_COMPOUND] synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "Levoglutamide" RELATED [KEGG_DRUG] synonym: "Q" RELATED [ChEBI] xref: Beilstein:1723797 {source="ChemIDplus"} xref: CAS:56-85-9 {source="KEGG COMPOUND"} xref: CAS:56-85-9 {source="NIST Chemistry WebBook"} xref: CAS:56-85-9 {source="ChemIDplus"} xref: Drug_Central:1311 {source="DrugCentral"} xref: DrugBank:DB00130 xref: ECMDB:ECMDB00641 xref: Gmelin:3509 {source="Gmelin"} xref: HMDB:HMDB0000641 xref: KEGG:C00064 xref: KEGG:D00015 xref: KNApSAcK:C00001359 xref: LINCS:LSM-4741 xref: MetaCyc:GLN xref: PDBeChem:GLN xref: PMID:11139387 {source="Europe PMC"} xref: PMID:15204730 {source="Europe PMC"} xref: PMID:22055478 {source="Europe PMC"} xref: PMID:22206385 {source="Europe PMC"} xref: PMID:22451274 {source="Europe PMC"} xref: PMID:22453904 {source="Europe PMC"} xref: PMID:22575040 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: Reaxys:1723797 {source="Reaxys"} xref: Wikipedia:Glutamine xref: YMDB:YMDB00002 is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:28300 ! glutamine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:61908 ! EC 1.14.13.39 (nitric oxide synthase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32665 ! L-glutaminate relationship: is_conjugate_base_of CHEBI:32666 ! L-glutaminium relationship: is_enantiomer_of CHEBI:17061 ! D-glutamine relationship: is_tautomer_of CHEBI:58359 ! L-glutamine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:18059 name: lipid namespace: chebi_ontology alt_id: CHEBI:14517 alt_id: CHEBI:25054 alt_id: CHEBI:6486 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] subset: 3_STAR synonym: "Lipid" EXACT [KEGG_COMPOUND] synonym: "lipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01356 is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:18075 name: dTDP namespace: chebi_ontology alt_id: CHEBI:10500 alt_id: CHEBI:14077 alt_id: CHEBI:26998 alt_id: CHEBI:46061 def: "A thymidine phosphate having a diphosphate group at the 5'-position." [] subset: 3_STAR synonym: "2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)" RELATED [ChEBI] synonym: "deoxy-TDP" RELATED [ChemIDplus] synonym: "Deoxythymidine 5'-diphosphate" RELATED [KEGG_COMPOUND] synonym: "dTDP" EXACT [KEGG_COMPOUND] synonym: "thymidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "thymidine 5'-diphosphate" RELATED [ChemIDplus] synonym: "thymidine 5'-pyrophosphate" RELATED [ChemIDplus] synonym: "THYMIDINE-5'- DIPHOSPHATE" RELATED [PDBeChem] xref: Beilstein:64132 {source="Beilstein"} xref: CAS:491-97-4 {source="KEGG COMPOUND"} xref: CAS:491-97-4 {source="ChemIDplus"} xref: DrugBank:DB03103 xref: HMDB:HMDB0001274 xref: KEGG:C00363 xref: KNApSAcK:C00019696 xref: MetaCyc:TDP xref: PDBeChem:TYD xref: PMID:20065942 {source="Europe PMC"} xref: PMID:23394555 {source="Europe PMC"} xref: Wikipedia:Thymidine_diphosphate is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:37037 ! pyrimidine 2'-deoxyribonucleoside 5'-diphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58369 ! dTDP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N2O11P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UJLXYODCHAELLY-XLPZGREQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "402.18844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.02293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:18077 name: dTTP namespace: chebi_ontology alt_id: CHEBI:10530 alt_id: CHEBI:14093 alt_id: CHEBI:27000 alt_id: CHEBI:46175 def: "A thymidine phosphate having a triphosphate group at the 5'-position." [] subset: 3_STAR synonym: "2'-deoxythymidine 5'-triphosphate" RELATED [ChEBI] synonym: "2'-deoxythymidine triphosphate" RELATED [ChemIDplus] synonym: "5'-TTP" RELATED [ChemIDplus] synonym: "deoxy-TTP" RELATED [ChemIDplus] synonym: "deoxythymidine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "deoxythymidine triphosphate" RELATED [KEGG_COMPOUND] synonym: "dThd5'PPP" RELATED [CBN] synonym: "dTTP" EXACT [KEGG_COMPOUND] synonym: "pppdT" RELATED [CBN] synonym: "thymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "thymidine 5'-triphosphate" RELATED [ChemIDplus] synonym: "THYMIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] synonym: "TTP" RELATED [KEGG_COMPOUND] xref: AGR:IND43614414 {source="Europe PMC"} xref: Beilstein:71453 {source="Beilstein"} xref: CAS:365-08-2 {source="ChemIDplus"} xref: Chemspider:58493 xref: DrugBank:DB02452 xref: FooDB:FDB030841 xref: HMDB:HMDB0001342 xref: KEGG:C00459 xref: KNApSAcK:C00019695 xref: PDBeChem:TTP xref: PMID:11952643 {source="Europe PMC"} xref: PMID:163227 {source="Europe PMC"} xref: PMID:17062140 {source="Europe PMC"} xref: PMID:18164314 {source="Europe PMC"} xref: PMID:2232707 {source="Europe PMC"} xref: PMID:26252214 {source="Europe PMC"} xref: PMID:2628074 {source="Europe PMC"} xref: PMID:26408413 {source="Europe PMC"} xref: PMID:29083013 {source="Europe PMC"} xref: PMID:30305373 {source="Europe PMC"} xref: PMID:31377845 {source="Europe PMC"} xref: PMID:33716755 {source="Europe PMC"} xref: PMID:34102282 {source="Europe PMC"} xref: PMID:34110794 {source="Europe PMC"} xref: PMID:4556566 {source="Europe PMC"} xref: PMID:7361458 {source="Europe PMC"} xref: PMID:8294419 {source="Europe PMC"} xref: PMID:89451 {source="Europe PMC"} xref: Wikipedia:Thymidine_triphosphate is_a: CHEBI:27001 ! thymidine phosphate is_a: CHEBI:37043 ! pyrimidine 2'-deoxyribonucleoside 5'-triphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58370 ! dTTP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17N2O14P3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHVNXKFIZYSCEB-XLPZGREQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "482.167" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "481.98926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O" xsd:string [Term] id: CHEBI:18085 name: glycosaminoglycan namespace: chebi_ontology alt_id: CHEBI:14361 alt_id: CHEBI:24398 alt_id: CHEBI:5495 def: "Any polysaccharide containing a substantial proportion of aminomonosaccharide residues." [] subset: 3_STAR synonym: "glicosaminoglicano" RELATED [IUPAC] synonym: "Glycosaminoglycan" EXACT [KEGG_COMPOUND] synonym: "glycosaminoglycan" EXACT IUPAC_NAME [IUPAC] synonym: "glycosaminoglycane" RELATED [IUPAC] synonym: "glycosaminoglycans" RELATED [ChEBI] synonym: "Glykosaminoglykan" RELATED [ChEBI] xref: KEGG:C02545 xref: Wikipedia:Glycosaminoglycan is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:18087 name: myo-inositol polyphosphate namespace: chebi_ontology alt_id: CHEBI:10604 alt_id: CHEBI:12833 subset: 3_STAR synonym: "myo-Inositol polyphosphate" EXACT [KEGG_COMPOUND] synonym: "myo-inositol polyphosphates" RELATED [ChEBI] xref: KEGG:C11525 is_a: CHEBI:25448 ! myo-inositol phosphate [Term] id: CHEBI:18133 name: hexose namespace: chebi_ontology alt_id: CHEBI:14399 alt_id: CHEBI:24590 alt_id: CHEBI:5709 def: "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." [] subset: 3_STAR synonym: "Hexose" EXACT [KEGG_COMPOUND] synonym: "hexoses" RELATED [ChEBI] synonym: "WURCS=2.0/1,1,0/[axxxxh-1x_1-5_2*NCC/3=O]/1/" RELATED [GlyTouCan] xref: GlyGen:G70994MS xref: GlyTouCan:G70994MS xref: KEGG:C00738 is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:18140 name: hydrogen halide namespace: chebi_ontology alt_id: CHEBI:13368 alt_id: CHEBI:37140 alt_id: CHEBI:5599 subset: 3_STAR synonym: "HX" RELATED [UniProt] synonym: "hydrogen halide" EXACT [IUPAC] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen halides" RELATED [ChEBI] is_a: CHEBI:33405 ! hydracid relationship: has_role CHEBI:138103 ! inorganic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1.008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1.00783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F,Cl,Br,I]" xsd:string [Term] id: CHEBI:18154 name: polysaccharide namespace: chebi_ontology alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] subset: 3_STAR synonym: "Glycan" RELATED [KEGG_COMPOUND] synonym: "Glycane" RELATED [ChEBI] synonym: "glycans" RELATED [IUPAC] synonym: "Glykan" RELATED [ChEBI] synonym: "Glykane" RELATED [ChEBI] synonym: "polisacarido" RELATED [ChEBI] synonym: "polisacaridos" RELATED [IUPAC] synonym: "Polysaccharide" EXACT [KEGG_COMPOUND] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00420 is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:167559 ! glycan is_a: CHEBI:33694 ! biomacromolecule [Term] id: CHEBI:18170 name: selenic acid namespace: chebi_ontology alt_id: CHEBI:26624 alt_id: CHEBI:9088 subset: 3_STAR synonym: "[SeO2(OH)2]" RELATED [IUPAC] synonym: "dihydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC] synonym: "H2SeO4" RELATED [IUPAC] synonym: "Selenic acid" EXACT [KEGG_COMPOUND] synonym: "selenic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-08-6 {source="KEGG COMPOUND"} xref: CAS:7783-08-6 {source="ChemIDplus"} xref: KEGG:C05697 xref: PDBeChem:SE4 is_a: CHEBI:33489 ! selenium oxoacid relationship: is_conjugate_acid_of CHEBI:33490 ! hydrogenselenate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O4Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYHFIVBSNOWOCQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.97348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.91183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[Se](=O)(=O)O[H]" xsd:string [Term] id: CHEBI:18179 name: phosphoinositide namespace: chebi_ontology alt_id: CHEBI:14806 alt_id: CHEBI:60751 alt_id: CHEBI:8132 def: "Any phosphatidylinositol that is phosphorylated at one or more of the hydroxy groups of inositol." [] subset: 3_STAR xref: PMID:10782093 {source="Europe PMC"} xref: PMID:15269334 {source="Europe PMC"} xref: PMID:17035995 {source="Europe PMC"} xref: PMID:19154715 {source="Europe PMC"} is_a: CHEBI:28874 ! phosphatidylinositol [Term] id: CHEBI:18186 name: tyrosine namespace: chebi_ontology alt_id: CHEBI:15277 alt_id: CHEBI:27176 alt_id: CHEBI:9800 def: "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring." [] subset: 3_STAR synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "tirosina" RELATED [ChEBI] synonym: "Tyr" RELATED [ChEBI] synonym: "Tyrosin" RELATED [ChEBI] synonym: "Tyrosine" EXACT [KEGG_COMPOUND] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "Y" RELATED [ChEBI] xref: Beilstein:515881 {source="Beilstein"} xref: CAS:55520-40-6 {source="ChemIDplus"} xref: CAS:556-03-6 {source="KEGG COMPOUND"} xref: Gmelin:27744 {source="Gmelin"} xref: KEGG:C01536 xref: KNApSAcK:C00001397 xref: PMID:17190852 {source="Europe PMC"} xref: Reaxys:515881 {source="Reaxys"} is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_part CHEBI:50336 ! 4-hydroxybenzyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32784 ! tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32786 ! tyrosinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:18211 name: citrulline namespace: chebi_ontology alt_id: CHEBI:14002 alt_id: CHEBI:3730 def: "The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position." [] subset: 3_STAR synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Amino-5-uredovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Cit" RELATED [IUPAC] synonym: "citrulina" RELATED [ChEBI] synonym: "Citrullin" RELATED [ChEBI] synonym: "Citrulline" EXACT [KEGG_COMPOUND] synonym: "citrulline" EXACT IUPAC_NAME [IUPAC] synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [ChemIDplus] synonym: "dl-citrulline" RELATED [NIST_Chemistry_WebBook] synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [NIST_Chemistry_WebBook] synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [ChEBI] synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [NIST_Chemistry_WebBook] synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1725417 {source="Beilstein"} xref: Beilstein:2328251 {source="Beilstein"} xref: CAS:627-77-0 {source="ChemIDplus"} xref: CAS:627-77-0 {source="NIST Chemistry WebBook"} xref: PMID:11094453 {source="Europe PMC"} xref: PMID:11113071 {source="Europe PMC"} xref: PMID:11696417 {source="Europe PMC"} xref: PMID:1378088 {source="Europe PMC"} xref: PMID:16082501 {source="Europe PMC"} xref: PMID:16708633 {source="Europe PMC"} xref: PMID:17005970 {source="Europe PMC"} xref: PMID:17513438 {source="Europe PMC"} xref: PMID:17558653 {source="Europe PMC"} xref: PMID:17693747 {source="Europe PMC"} xref: PMID:18437289 {source="Europe PMC"} xref: PMID:18440672 {source="Europe PMC"} xref: PMID:18989563 {source="Europe PMC"} xref: PMID:19144577 {source="Europe PMC"} xref: PMID:21129371 {source="Europe PMC"} xref: PMID:21482070 {source="Europe PMC"} xref: Reaxys:1725417 {source="Reaxys"} xref: Wikipedia:Citrulline is_a: CHEBI:23324 ! citrullines relationship: has_role CHEBI:59174 ! hapten relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:66922 ! citrullinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHGKLRLOHDJJDR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.18584" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.09569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCCNC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:18212 name: selenite(2-) namespace: chebi_ontology alt_id: CHEBI:15077 alt_id: CHEBI:9090 subset: 3_STAR synonym: "[SeO3](2-)" RELATED [IUPAC] synonym: "Selenit" RELATED [ChEBI] synonym: "Selenite" RELATED [KEGG_COMPOUND] synonym: "selenite" EXACT IUPAC_NAME [IUPAC] synonym: "selenite" RELATED [UniProt] synonym: "trioxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoselenate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoselenate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14124-67-5 {source="ChemIDplus"} xref: Gmelin:100833 {source="Gmelin"} xref: KEGG:C05684 xref: UM-BBD_compID:c0741 {source="UM-BBD"} is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_base_of CHEBI:29924 ! hydrogenselenite property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MCAHWIHFGHIESP-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.95820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.90236" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][Se]([O-])=O" xsd:string [Term] id: CHEBI:18231 name: arsenic acid namespace: chebi_ontology alt_id: CHEBI:22631 alt_id: CHEBI:2843 def: "An arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom." [] subset: 3_STAR synonym: "[AsO(OH)3]" RELATED [IUPAC] synonym: "Arsenic acid" EXACT [KEGG_COMPOUND] synonym: "arsenic acid" EXACT [IUPAC] synonym: "arsoric acid" RELATED [IUPAC] synonym: "H3AsO4" RELATED [IUPAC] synonym: "Orthoarsenic acid" RELATED [KEGG_COMPOUND] synonym: "tetraoxoarsenic acid" EXACT IUPAC_NAME [IUPAC] synonym: "trihydrogen tetraoxoarsenate" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC] xref: CAS:7778-39-4 {source="KEGG COMPOUND"} xref: CAS:7778-39-4 {source="ChemIDplus"} xref: Gmelin:2294 {source="Gmelin"} xref: KEGG:C01478 xref: PPDB:2913 is_a: CHEBI:33407 ! arsenic oxoacid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:48600 ! arsenate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3AsO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DJHGAFSJWGLOIV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "141.94300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.92473" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[As](O)(O)=O" xsd:string [Term] id: CHEBI:18237 name: glutamic acid namespace: chebi_ontology alt_id: CHEBI:24314 alt_id: CHEBI:5431 def: "An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2." [] subset: 3_STAR synonym: "2-Aminoglutaric acid" RELATED [KEGG_COMPOUND] synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "DL-Glutamic acid" RELATED [KEGG_DRUG] synonym: "DL-Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "E" RELATED [ChEBI] synonym: "Glu" RELATED [ChEBI] synonym: "Glutamate" RELATED [KEGG_COMPOUND] synonym: "Glutamic acid" EXACT [KEGG_COMPOUND] synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "Glutaminsaeure" RELATED [ChEBI] xref: Beilstein:1723799 {source="Beilstein"} xref: CAS:617-65-2 {source="ChemIDplus"} xref: CAS:617-65-2 {source="NIST Chemistry WebBook"} xref: CAS:617-65-2 {source="KEGG COMPOUND"} xref: Gmelin:101971 {source="Gmelin"} xref: KEGG:C00302 xref: KEGG:D04341 xref: KNApSAcK:C00001358 xref: KNApSAcK:C00019577 xref: PMID:15739367 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:24616376 {source="Europe PMC"} xref: PMID:24984001 {source="Europe PMC"} xref: Reaxys:1723799 {source="Reaxys"} xref: Wikipedia:Glutamic_acid is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50329 ! 2-carboxyethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:14321 ! glutamate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:18248 name: iron atom namespace: chebi_ontology alt_id: CHEBI:13322 alt_id: CHEBI:24872 alt_id: CHEBI:5974 def: "An iron group element atom that has atomic number 26." [] subset: 3_STAR synonym: "26Fe" RELATED [IUPAC] synonym: "Eisen" RELATED [ChEBI] synonym: "Fe" RELATED [UniProt] synonym: "Fe" RELATED [IUPAC] synonym: "fer" RELATED [ChEBI] synonym: "ferrum" RELATED [IUPAC] synonym: "hierro" RELATED [ChEBI] synonym: "Iron" RELATED [KEGG_COMPOUND] synonym: "iron" EXACT IUPAC_NAME [IUPAC] synonym: "iron" RELATED [ChEBI] xref: CAS:7439-89-6 {source="ChemIDplus"} xref: CAS:7439-89-6 {source="NIST Chemistry WebBook"} xref: CAS:7439-89-6 {source="KEGG COMPOUND"} xref: DrugBank:DB01592 xref: HMDB:HMDB0015531 xref: KEGG:C00023 xref: Reaxys:4122945 {source="Reaxys"} xref: WebElements:Fe is_a: CHEBI:33356 ! iron group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XEEYBQQBJWHFJM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.84500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93494" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe]" xsd:string [Term] id: CHEBI:18249 name: ergosta-5,7,22,24(28)-tetraen-3beta-ol namespace: chebi_ontology alt_id: CHEBI:14213 alt_id: CHEBI:4824 def: "A 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24." [] subset: 3_STAR synonym: "(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [IUPAC] synonym: "(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "5,7,22,24(28)-Ergostatetraenol" RELATED [KEGG_COMPOUND] synonym: "Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" RELATED [KEGG_COMPOUND] synonym: "Ergosta-5,7,22,24(241)-tetraen-3beta-ol" RELATED [KEGG_COMPOUND] synonym: "Ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT [KEGG_COMPOUND] synonym: "ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT [UniProt] xref: Beilstein:2397531 {source="Beilstein"} xref: KEGG:C05440 is_a: CHEBI:35348 ! 3beta-sterol relationship: has_parent_hydride CHEBI:20652 ! 5alpha-ergostane relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H42O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SQFQJKZSFOZDJY-CVGLIYDESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "394.63248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "394.32357" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C(=C)C(C)C" xsd:string [Term] id: CHEBI:18254 name: ribonucleoside namespace: chebi_ontology alt_id: CHEBI:13014 alt_id: CHEBI:13015 alt_id: CHEBI:13685 alt_id: CHEBI:21085 alt_id: CHEBI:26560 alt_id: CHEBI:4240 alt_id: CHEBI:8844 def: "Any nucleoside where the sugar component is D-ribose." [] subset: 3_STAR synonym: "a ribonucleoside" RELATED [UniProt] synonym: "Ribonucleoside" EXACT [KEGG_COMPOUND] synonym: "ribonucleosides" RELATED [ChEBI] xref: KEGG:C00911 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:47019 ! dihydroxytetrahydrofuran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18257 name: ornithine namespace: chebi_ontology alt_id: CHEBI:7784 def: "An alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5." [] subset: 3_STAR synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG_COMPOUND] synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-Diaminovaleric acid" RELATED [KEGG_COMPOUND] synonym: "DL-Ornithine" RELATED [ChemIDplus] synonym: "Orn" RELATED [IUPAC] synonym: "Ornithine" EXACT [KEGG_COMPOUND] synonym: "ornithine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1722296 {source="Beilstein"} xref: CAS:616-07-9 {source="ChemIDplus"} xref: Gmelin:847696 {source="Gmelin"} xref: KEGG:C01602 xref: KNApSAcK:C00001384 xref: PMID:15449570 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1722296 {source="Reaxys"} is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32964 ! ornithinate relationship: is_conjugate_base_of CHEBI:46912 ! ornithinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.16106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:18274 name: 2'-deoxyribonucleoside namespace: chebi_ontology alt_id: CHEBI:1083 alt_id: CHEBI:11394 alt_id: CHEBI:11567 alt_id: CHEBI:11568 alt_id: CHEBI:19259 alt_id: CHEBI:19560 alt_id: CHEBI:4421 subset: 3_STAR synonym: "2'-Deoxynucleoside" RELATED [KEGG_COMPOUND] synonym: "2'-deoxyribonucleosides" RELATED [ChEBI] synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG_COMPOUND] synonym: "a 2'-deoxyribonucleoside" RELATED [UniProt] synonym: "Deoxynucleoside" RELATED [KEGG_COMPOUND] xref: KEGG:C02269 xref: KEGG:C03216 is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:47018 ! monohydroxytetrahydrofuran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H]([*])C[C@@H]1O" xsd:string [Term] id: CHEBI:18282 name: nucleobase namespace: chebi_ontology alt_id: CHEBI:13873 alt_id: CHEBI:25598 alt_id: CHEBI:2995 def: "That part of DNA or RNA that may be involved in pairing." [] subset: 3_STAR synonym: "Base" RELATED [KEGG_COMPOUND] synonym: "nucleobases" RELATED [ChEBI] xref: KEGG:C00701 xref: Wikipedia:Nucleobase is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:18283 name: alpha,alpha-trehalose 6-phosphate namespace: chebi_ontology alt_id: CHEBI:10201 alt_id: CHEBI:12285 alt_id: CHEBI:15252 alt_id: CHEBI:22364 subset: 3_STAR synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus] synonym: "Trehalose 6-phosphate" RELATED [KEGG_COMPOUND] xref: Beilstein:59815 {source="Beilstein"} xref: CAS:4484-88-2 {source="ChemIDplus"} xref: CAS:4484-88-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02430 xref: KEGG:C00689 xref: KEGG:G09795 xref: KNApSAcK:C00007451 is_a: CHEBI:27084 ! trehalose phosphate relationship: has_functional_parent CHEBI:16551 ! alpha,alpha-trehalose relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58429 ! alpha,alpha-trehalose 6-phosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H23O14P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LABSPYBHMPDTEL-LIZSDCNHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "422.27638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "422.08254" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18291 name: manganese atom namespace: chebi_ontology alt_id: CHEBI:13382 alt_id: CHEBI:25153 alt_id: CHEBI:6681 subset: 3_STAR synonym: "25Mn" RELATED [IUPAC] synonym: "Mangan" RELATED [NIST_Chemistry_WebBook] synonym: "Manganese" RELATED [KEGG_COMPOUND] synonym: "manganese" EXACT IUPAC_NAME [IUPAC] synonym: "manganese" RELATED [ChEBI] synonym: "manganeso" RELATED [ChEBI] synonym: "manganum" RELATED [ChEBI] synonym: "Mn" RELATED [IUPAC] synonym: "Mn" RELATED [UniProt] xref: CAS:7439-96-5 {source="KEGG COMPOUND"} xref: CAS:7439-96-5 {source="ChemIDplus"} xref: KEGG:C00034 xref: WebElements:Mn is_a: CHEBI:33352 ! manganese group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PWHULOQIROXLJO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.93805" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.93804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mn]" xsd:string [Term] id: CHEBI:18300 name: maleic acid namespace: chebi_ontology alt_id: CHEBI:25119 alt_id: CHEBI:43836 alt_id: CHEBI:6653 def: "A butenedioic acid in which the double bond has cis- (Z)-configuration." [] subset: 3_STAR synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-2-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(Z)-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-but-2-enedioic acid" RELATED [IUPAC] synonym: "cis-Butenedioic acid" RELATED [KEGG_COMPOUND] synonym: "H2male" RELATED [IUPAC] synonym: "MALEIC ACID" EXACT [PDBeChem] synonym: "Maleic acid" EXACT [KEGG_COMPOUND] synonym: "toxilic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1903639 {source="Beilstein"} xref: Beilstein:605762 {source="Beilstein"} xref: CAS:110-16-7 {source="KEGG COMPOUND"} xref: CAS:110-16-7 {source="ChemIDplus"} xref: CAS:110-16-7 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04299 xref: Gmelin:49854 {source="Gmelin"} xref: HMDB:HMDB0000176 xref: KEGG:C01384 xref: KNApSAcK:C00007417 xref: MetaCyc:MALEATE xref: PDBeChem:MAE xref: PMID:10952545 {source="Europe PMC"} xref: PMID:11386868 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:9591280 {source="Europe PMC"} xref: Reaxys:605762 {source="Reaxys"} xref: Wikipedia:Maleic_acid is_a: CHEBI:22958 ! butenedioic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:37156 ! maleate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UPHRSURJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.07216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C/C(O)=O" xsd:string [Term] id: CHEBI:18303 name: phosphatidyl-L-serine namespace: chebi_ontology alt_id: CHEBI:14801 alt_id: CHEBI:26041 alt_id: CHEBI:8137 def: "A class of aminophospholipids in which a phosphatidyl group is esterified to the hydroxy group of serine." [] subset: 3_STAR synonym: "phosphatidyl-L-serines" RELATED [ChEBI] synonym: "Phosphatidylserine" RELATED [KEGG_COMPOUND] synonym: "PS" RELATED [ChEBI] synonym: "Ptd-L-Ser" RELATED [ChEBI] xref: DrugBank:DB00144 xref: HMDB:HMDB0014291 xref: KEGG:C02737 xref: MetaCyc:L-1-PHOSPHATIDYL-SERINE xref: Patent:EP2322184 xref: Patent:HK1046237 xref: Patent:US2011098249 xref: PMID:10540156 {source="Europe PMC"} xref: PMID:15533308 {source="Europe PMC"} xref: PMID:19687511 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:3106116 {source="Europe PMC"} xref: PMID:3196084 {source="Europe PMC"} xref: PMID:4153523 {source="Europe PMC"} xref: PMID:8204602 {source="Europe PMC"} xref: PMID:8626656 {source="Europe PMC"} xref: PMID:9677350 {source="Europe PMC"} xref: Wikipedia:Phosphatidylserine is_a: CHEBI:52565 ! acylglycerophosphoserine is_a: CHEBI:60971 ! aminophospholipid is_a: CHEBI:84135 ! L-serine derivative relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58436 ! phosphatidyl-L-serine(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO10P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "313.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.01988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*" xsd:string [Term] id: CHEBI:18307 name: UDP-D-galactose namespace: chebi_ontology alt_id: CHEBI:13487 alt_id: CHEBI:13495 alt_id: CHEBI:22100 alt_id: CHEBI:42751 alt_id: CHEBI:9811 def: "A UDP-sugar having D-galactose as the sugar component." [] subset: 3_STAR synonym: "Udp galactose" RELATED [ChemIDplus] synonym: "UDP-D-galactopyranose" RELATED [KEGG_COMPOUND] synonym: "UDP-D-galactose" EXACT [KEGG_COMPOUND] synonym: "Udpgal" RELATED [ChemIDplus] synonym: "UDPgalactose" RELATED [KEGG_COMPOUND] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester" RELATED [ChemIDplus] synonym: "uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] synonym: "Uridine diphosphate galactose" RELATED [ChemIDplus] synonym: "Uridine diphosphogalactose" RELATED [ChemIDplus] synonym: "Uridine pyrophosphogalactose" RELATED [ChemIDplus] synonym: "Uridinediphosphogalactose" RELATED [ChemIDplus] xref: Beilstein:773447 {source="Beilstein"} xref: CAS:2956-16-3 {source="ChemIDplus"} xref: DrugBank:DB03501 xref: HMDB:HMDB0000302 xref: KEGG:C00052 xref: PDBeChem:GDU xref: PMID:19699703 {source="Europe PMC"} xref: PMID:24041039 {source="Europe PMC"} xref: Reaxys:773447 {source="Reaxys"} is_a: CHEBI:17297 ! UDP-sugar relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58439 ! UDP-D-galactose(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24N2O17P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSCJRCZFDFQWRP-LNYDKVEPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "566.30186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "566.05502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:18308 name: acrylic acid namespace: chebi_ontology alt_id: CHEBI:19766 alt_id: CHEBI:19768 alt_id: CHEBI:35853 alt_id: CHEBI:40714 alt_id: CHEBI:8487 def: "A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group." [] subset: 3_STAR synonym: "2-Propenoic acid" RELATED [KEGG_COMPOUND] synonym: "acroleic acid" RELATED [ChemIDplus] synonym: "Acrylate" RELATED [KEGG_COMPOUND] synonym: "ACRYLIC ACID" EXACT [PDBeChem] synonym: "Acrylic acid" EXACT [KEGG_COMPOUND] synonym: "ethylenecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Propenoate" RELATED [KEGG_COMPOUND] synonym: "Propenoic acid" RELATED [ChemIDplus] synonym: "Vinylformic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:635743 {source="Beilstein"} xref: CAS:79-10-7 {source="KEGG COMPOUND"} xref: CAS:79-10-7 {source="ChemIDplus"} xref: CAS:79-10-7 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02579 xref: Gmelin:1817 {source="Gmelin"} xref: HMDB:HMDB0031647 xref: KEGG:C00511 xref: LIPID_MAPS_instance:LMFA01030193 {source="LIPID MAPS"} xref: MetaCyc:MY148411 xref: MetaCyc:MY149879 xref: PDBeChem:AKR xref: PMID:24650085 {source="Europe PMC"} xref: PMID:24673501 {source="Europe PMC"} xref: Reaxys:635743 {source="Reaxys"} xref: Wikipedia:Acrylic_acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:37080 ! acrylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIXOWILDQLNWCW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.06266" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C=C" xsd:string [Term] id: CHEBI:18310 name: alkane namespace: chebi_ontology alt_id: CHEBI:13435 alt_id: CHEBI:22317 alt_id: CHEBI:2576 def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] subset: 3_STAR synonym: "alcane" RELATED [IUPAC] synonym: "alcanes" RELATED [IUPAC] synonym: "alcano" RELATED [IUPAC] synonym: "alcanos" RELATED [IUPAC] synonym: "Alkan" RELATED [ChEBI] synonym: "Alkane" EXACT [KEGG_COMPOUND] synonym: "alkane" EXACT IUPAC_NAME [IUPAC] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC] synonym: "an alkane" RELATED [UniProt] synonym: "RH" RELATED [KEGG_COMPOUND] xref: KEGG:C01371 is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33653 ! aliphatic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.02348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[*]" xsd:string [Term] id: CHEBI:18319 name: SAICAR namespace: chebi_ontology alt_id: CHEBI:11028 alt_id: CHEBI:18965 alt_id: CHEBI:572 alt_id: CHEBI:78110 def: "A 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid." [] subset: 3_STAR synonym: "(2S)-2-[5-amino-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" RELATED [UniProt] synonym: "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [KEGG_COMPOUND] synonym: "1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG_COMPOUND] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [KEGG_COMPOUND] synonym: "5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG_COMPOUND] synonym: "N-{[5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid" EXACT IUPAC_NAME [IUPAC] synonym: "SAICA riboside" RELATED [ChEBI] synonym: "SAICAR" EXACT [KEGG_COMPOUND] synonym: "Succino-AICAR" RELATED [HMDB] synonym: "succinyl-5-aminoimidazole-4-carboxamide-1-ribose-5-phosphate" RELATED [ChEBI] synonym: "succinylaminoimidazolecarboxamide ribose-5'-phosphate" RELATED [ChEBI] xref: CAS:3031-95-6 {source="ChemIDplus"} xref: CAS:3031-95-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000797 xref: KEGG:C04823 xref: MetaCyc:P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE xref: PMID:23086999 {source="Europe PMC"} xref: PMID:24606918 {source="SUBMITTER"} xref: Wikipedia:Phosphoribosylaminoimidazolesuccinocarboxamide is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: has_functional_parent CHEBI:15741 ! succinic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58443 ! SAICAR(4-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H19N4O12P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NAQGHJTUZRHGAC-ZZZDFHIKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "454.28330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "454.07371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:18320 name: 1,4-dithiothreitol namespace: chebi_ontology alt_id: CHEBI:11174 alt_id: CHEBI:23854 alt_id: CHEBI:4664 def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." [] subset: 3_STAR synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST_Chemistry_WebBook] synonym: "1,4-Dithiothreitol" EXACT [KEGG_COMPOUND] synonym: "1,4-dithiothreitol" EXACT [UniProt] synonym: "Cleland's reagent" RELATED [NIST_Chemistry_WebBook] synonym: "Dithiothreitol" RELATED [KEGG_COMPOUND] synonym: "Dithiotreitol" RELATED [ChemIDplus] synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" RELATED [ChemIDplus] synonym: "DTL" RELATED [ChEBI] synonym: "DTT" RELATED [ChEBI] synonym: "rac-Dithiothreitol" RELATED [ChemIDplus] synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG_COMPOUND] xref: Beilstein:8144556 {source="Beilstein"} xref: CAS:3483-12-3 {source="ChemIDplus"} xref: CAS:3483-12-3 {source="NIST Chemistry WebBook"} xref: CAS:3483-12-3 {source="KEGG COMPOUND"} xref: DrugBank:DB04447 xref: KEGG:C00265 xref: LINCS:LSM-36870 xref: PMID:16901854 {source="Europe PMC"} xref: PMID:18022205 {source="Europe PMC"} xref: PMID:23673948 {source="Europe PMC"} xref: PMID:24124079 {source="Europe PMC"} xref: PMID:7592847 {source="Europe PMC"} is_a: CHEBI:23853 ! dithiol is_a: CHEBI:25189 ! 1,4-dimercaptobutane-2,3-diol relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:63247 ! reducing agent relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHJLVAABSRFDPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.25100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.01222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CS)C(O)CS" xsd:string [Term] id: CHEBI:18335 name: pyridoxamine 5'-phosphate namespace: chebi_ontology alt_id: CHEBI:14979 alt_id: CHEBI:14980 alt_id: CHEBI:26427 alt_id: CHEBI:45037 alt_id: CHEBI:8670 def: "A vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine." [] subset: 3_STAR synonym: "4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE" RELATED [PDBeChem] synonym: "[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "pyridoxamine 5'-(dihydrogen phosphate)" RELATED [ChEBI] synonym: "Pyridoxamine 5'-phosphate" EXACT [KEGG_COMPOUND] synonym: "Pyridoxamine 5'-phosphoric acid" RELATED [HMDB] synonym: "Pyridoxamine 5-phosphate" RELATED [KEGG_COMPOUND] synonym: "Pyridoxamine 5-phosphoric acid" RELATED [HMDB] synonym: "Pyridoxamine phosphate" RELATED [KEGG_COMPOUND] xref: Beilstein:233653 {source="Beilstein"} xref: CAS:529-96-4 {source="ChemIDplus"} xref: CAS:529-96-4 {source="KEGG COMPOUND"} xref: COMe:MOL000123 xref: HMDB:HMDB0001555 xref: KEGG:C00647 xref: KNApSAcK:C00007506 xref: PDBeChem:PMP xref: PMID:1783639 {source="Europe PMC"} xref: PMID:18491919 {source="Europe PMC"} xref: PMID:22445054 {source="Europe PMC"} xref: PMID:2580028 {source="Europe PMC"} xref: Reaxys:233653 {source="Reaxys"} is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:36970 ! vitamin B6 phosphate is_a: CHEBI:38182 ! monohydroxypyridine is_a: CHEBI:38198 ! aminoalkylpyridine relationship: has_functional_parent CHEBI:16410 ! pyridoxamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58451 ! pyridoxamine 5'-phosphate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H13N2O5P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMJGSOSNSPKHNH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "248.17306" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "248.05621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(COP(O)(O)=O)c(CN)c1O" xsd:string [Term] id: CHEBI:18348 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate namespace: chebi_ontology alt_id: CHEBI:11282 alt_id: CHEBI:11288 alt_id: CHEBI:14796 alt_id: CHEBI:19087 alt_id: CHEBI:26028 alt_id: CHEBI:28910 alt_id: CHEBI:678 alt_id: CHEBI:8127 def: "A phosphatidylinositol bisphosphate in which the two phosphate groups are at C-4 and C-5 of the inositol moiety which has the 1D-myo configuration." [] subset: 3_STAR synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)" RELATED [KEGG_COMPOUND] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" EXACT [KEGG_COMPOUND] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG_COMPOUND] synonym: "PIP2" RELATED [ChEBI] synonym: "PIPP" RELATED [ChEBI] synonym: "PtsIns(4,5)P2" RELATED [JCBN] synonym: "PtsIns-4,5-P2" RELATED [JCBN] xref: KEGG:C04637 xref: PMID:6095072 {source="Europe PMC"} is_a: CHEBI:37328 ! phosphatidylinositol bisphosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58456 ! 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H19O19P3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "548.17840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "547.97334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC([*])=O)(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]1O)OC([*])=O" xsd:string [Term] id: CHEBI:18367 name: phosphate(3-) namespace: chebi_ontology alt_id: CHEBI:14791 alt_id: CHEBI:45024 alt_id: CHEBI:7793 def: "A phosphate ion that is the conjugate base of hydrogenphosphate." [] subset: 3_STAR synonym: "[PO4](3-)" RELATED [IUPAC] synonym: "Orthophosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "PHOSPHATE ION" RELATED [PDBeChem] synonym: "PO4(3-)" RELATED [IUPAC] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903772 {source="Beilstein"} xref: CAS:14265-44-2 {source="KEGG COMPOUND"} xref: CAS:14265-44-2 {source="ChemIDplus"} xref: Gmelin:1997 {source="Gmelin"} xref: KEGG:C00009 xref: PDBeChem:PO4 {source="ChEBI"} xref: Reaxys:3903772 {source="Reaxys"} is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: is_conjugate_base_of CHEBI:43474 ! hydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.97136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.95507" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])([O-])=O" xsd:string [Term] id: CHEBI:18375 name: nucleoside 3',5'-cyclic phosphate namespace: chebi_ontology alt_id: CHEBI:1331 alt_id: CHEBI:14672 alt_id: CHEBI:19833 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate." [] subset: 3_STAR synonym: "nucleoside 3',5'-cyclic phosphates" RELATED [ChEBI] is_a: CHEBI:23447 ! cyclic nucleotide relationship: is_conjugate_acid_of CHEBI:58464 ! nucleoside 3',5'-cyclic phosphate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O5PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.07980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.00311" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" xsd:string [Term] id: CHEBI:18379 name: nitrile namespace: chebi_ontology alt_id: CHEBI:13212 alt_id: CHEBI:13426 alt_id: CHEBI:13660 alt_id: CHEBI:25547 alt_id: CHEBI:7584 def: "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." [] subset: 3_STAR synonym: "a nitrile" RELATED [UniProt] synonym: "Nitril" RELATED [ChEBI] synonym: "Nitrile" EXACT [KEGG_COMPOUND] synonym: "nitrile" EXACT [IUPAC] synonym: "nitriles" EXACT IUPAC_NAME [IUPAC] synonym: "nitrilos" RELATED [IUPAC] synonym: "R-CN" RELATED [KEGG_COMPOUND] xref: KEGG:C00726 is_a: CHEBI:23424 ! cyanides relationship: has_part CHEBI:48819 ! cyano group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C#N" xsd:string [Term] id: CHEBI:18391 name: D-gluconate namespace: chebi_ontology alt_id: CHEBI:12955 alt_id: CHEBI:20983 alt_id: CHEBI:20985 def: "A gluconate having D-configuration." [] subset: 3_STAR synonym: "2,3,4,5,6-pentahydroxyhexanoate" RELATED [HMDB] synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC] synonym: "D-gluconate" EXACT [UniProt] synonym: "Dextronate" RELATED [HMDB] synonym: "Glycogenate" RELATED [HMDB] synonym: "Glyconate" RELATED [HMDB] synonym: "Maltonate" RELATED [HMDB] xref: Beilstein:3906521 {source="Beilstein"} xref: Gmelin:83544 {source="Gmelin"} xref: HMDB:HMDB0000625 xref: KEGG:C00257 xref: MetaCyc:GLUCONATE xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:3906521 {source="Reaxys"} is_a: CHEBI:24265 ! gluconate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:33198 ! D-gluconic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGHNJXZEOKUKBD-SQOUGZDYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "195.14730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05103" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" xsd:string [Term] id: CHEBI:18406 name: AICA ribonucleotide namespace: chebi_ontology alt_id: CHEBI:12102 alt_id: CHEBI:18966 alt_id: CHEBI:40739 alt_id: CHEBI:573 def: "A 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative." [] subset: 3_STAR synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [KEGG_COMPOUND] synonym: "1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [ChEBI] synonym: "5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [KEGG_COMPOUND] synonym: "5'-phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [ChEBI] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [KEGG_COMPOUND] synonym: "5'-phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [ChEBI] synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" RELATED [KEGG_COMPOUND] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" RELATED [ChEBI] synonym: "5-Aminoimidazole-4-carboxamide ribotide" RELATED [KEGG_COMPOUND] synonym: "5-aminoimidazole-4-carboxamide ribotide" RELATED [ChEBI] synonym: "5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [KEGG_COMPOUND] synonym: "5-phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [ChEBI] synonym: "acadesine 5'-monophosphate" RELATED [ChEBI] synonym: "Aica ribonucleotide" EXACT [ChemIDplus] synonym: "AICA-ribonucleotide" RELATED [ChEBI] synonym: "AICAR" RELATED [KEGG_COMPOUND] xref: CAS:3031-94-5 {source="KEGG COMPOUND"} xref: DrugBank:DB01700 xref: ECMDB:ECMDB01517 xref: HMDB:HMDB0001517 xref: KEGG:C04677 xref: KNApSAcK:C00007383 xref: PDBeChem:AMZ xref: PMID:23988673 {source="Europe PMC"} xref: PMID:25078608 {source="Europe PMC"} xref: PMID:8227467 {source="Europe PMC"} xref: Reaxys:52565 {source="Reaxys"} xref: Wikipedia:AICA_ribonucleotide xref: YMDB:YMDB01481 is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:37290 ! 1-(phosphoribosyl)imidazolecarboxamide relationship: has_functional_parent CHEBI:28498 ! acadesine relationship: has_role CHEBI:35554 ! cardiovascular drug relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58475 ! 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N4O8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NOTGFIUVDGNKRI-UUOKFMHZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "338.21120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "338.06275" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N" xsd:string [Term] id: CHEBI:18407 name: hydrogen cyanide namespace: chebi_ontology alt_id: CHEBI:13362 alt_id: CHEBI:5786 def: "A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom" [] subset: 3_STAR synonym: "[CHN]" RELATED [IUPAC] synonym: "Blausaeure" RELATED [ChEBI] synonym: "Cyanwasserstoff" RELATED [NIST_Chemistry_WebBook] synonym: "formonitrile" RELATED [IUPAC] synonym: "HCN" RELATED [KEGG_COMPOUND] synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocyanic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Hydrogen cyanide" EXACT [KEGG_COMPOUND] synonym: "hydrogen cyanide" EXACT [IUPAC] synonym: "hydrogen cyanide" EXACT [UniProt] synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC] synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC] xref: CAS:74-90-8 {source="ChemIDplus"} xref: CAS:74-90-8 {source="NIST Chemistry WebBook"} xref: CAS:74-90-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0060292 xref: KEGG:C01326 xref: KNApSAcK:C00007569 xref: MetaCyc:HCN xref: PMID:19849830 {source="Europe PMC"} xref: PMID:26700190 {source="Europe PMC"} xref: PMID:26778429 {source="Europe PMC"} xref: PMID:26823582 {source="Europe PMC"} xref: PMID:26940198 {source="Europe PMC"} xref: PMID:27123778 {source="Europe PMC"} xref: Reaxys:1718793 {source="Reaxys"} xref: Wikipedia:Hydrogen_cyanide is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:64909 ! poison relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17514 ! cyanide relationship: is_tautomer_of CHEBI:36856 ! hydrogen isocyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHN/c1-2/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LELOWRISYMNNSU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "27.02530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C#N" xsd:string [Term] id: CHEBI:18420 name: magnesium(2+) namespace: chebi_ontology alt_id: CHEBI:13379 alt_id: CHEBI:25112 alt_id: CHEBI:49736 alt_id: CHEBI:6635 subset: 3_STAR synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC] synonym: "MAGNESIUM ION" RELATED [PDBeChem] synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium, doubly charged positive ion" RELATED [NIST_Chemistry_WebBook] synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus] synonym: "Mg(2+)" RELATED [IUPAC] synonym: "Mg(2+)" RELATED [UniProt] synonym: "Mg2+" RELATED [KEGG_COMPOUND] xref: CAS:22537-22-0 {source="ChemIDplus"} xref: CAS:22537-22-0 {source="NIST Chemistry WebBook"} xref: Gmelin:6857 {source="Gmelin"} xref: KEGG:C00305 xref: PDBeChem:MG xref: PMID:24259558 {source="Europe PMC"} is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39127 ! magnesium cation is_a: CHEBI:60240 ! divalent metal cation relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mg/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLVVSXFLKOJNIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "24.30500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "23.98394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg++]" xsd:string [Term] id: CHEBI:18421 name: superoxide namespace: chebi_ontology alt_id: CHEBI:15143 alt_id: CHEBI:26839 alt_id: CHEBI:7710 subset: 3_STAR synonym: "(O2)(.-)" RELATED [IUPAC] synonym: "Dioxid(1-)" RELATED [ChEBI] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(1-)" RELATED [IUPAC] synonym: "hiperoxido" RELATED [ChEBI] synonym: "Hyperoxid" RELATED [ChEBI] synonym: "hyperoxide" RELATED [IUPAC] synonym: "O2(-)" RELATED [IUPAC] synonym: "O2(.-)" RELATED [IUPAC] synonym: "O2-" RELATED [KEGG_COMPOUND] synonym: "O2.-" RELATED [KEGG_COMPOUND] synonym: "superoxide" EXACT [IUPAC] synonym: "superoxide" EXACT [UniProt] synonym: "Superoxide anion" RELATED [KEGG_COMPOUND] synonym: "superoxide anion radical" RELATED [ChemIDplus] synonym: "superoxide radical" RELATED [ChEBI] synonym: "superoxide radical anion" RELATED [ChEBI] synonym: "superoxido" RELATED [ChEBI] synonym: "superoxyde" RELATED [ChEBI] xref: CAS:11062-77-4 {source="ChemIDplus"} xref: CAS:11062-77-4 {source="NIST Chemistry WebBook"} xref: FooDB:FDB022880 xref: Gmelin:487 {source="Gmelin"} xref: HMDB:HMDB0002168 xref: KEGG:C00704 xref: MetaCyc:SUPER-OXIDE xref: PDBeChem:2FK xref: PMID:10440226 {source="Europe PMC"} xref: PMID:10523323 {source="Europe PMC"} xref: PMID:10588368 {source="Europe PMC"} xref: PMID:11008114 {source="Europe PMC"} xref: PMID:11333112 {source="Europe PMC"} xref: PMID:11485972 {source="Europe PMC"} xref: PMID:12097818 {source="Europe PMC"} xref: PMID:12137408 {source="Europe PMC"} xref: PMID:12598407 {source="Europe PMC"} xref: PMID:14529453 {source="Europe PMC"} xref: PMID:14703794 {source="Europe PMC"} xref: PMID:14726604 {source="Europe PMC"} xref: PMID:15586010 {source="Europe PMC"} xref: PMID:15807660 {source="Europe PMC"} xref: PMID:15952898 {source="Europe PMC"} xref: PMID:1671684 {source="Europe PMC"} xref: PMID:16771675 {source="Europe PMC"} xref: PMID:16814528 {source="Europe PMC"} xref: PMID:17052238 {source="Europe PMC"} xref: PMID:17303648 {source="Europe PMC"} xref: PMID:17531522 {source="Europe PMC"} xref: PMID:18519744 {source="Europe PMC"} xref: PMID:18827931 {source="Europe PMC"} xref: PMID:19273321 {source="Europe PMC"} xref: PMID:19482633 {source="Europe PMC"} xref: PMID:19628033 {source="Europe PMC"} xref: PMID:19857607 {source="Europe PMC"} xref: PMID:19914407 {source="Europe PMC"} xref: PMID:20868230 {source="Europe PMC"} xref: PMID:21297912 {source="Europe PMC"} xref: PMID:21434856 {source="Europe PMC"} xref: PMID:21473702 {source="Europe PMC"} xref: PMID:2160451 {source="Europe PMC"} xref: PMID:217531 {source="Europe PMC"} xref: PMID:22198225 {source="Europe PMC"} xref: PMID:22247596 {source="Europe PMC"} xref: PMID:22521482 {source="Europe PMC"} xref: PMID:22729857 {source="Europe PMC"} xref: PMID:22759590 {source="Europe PMC"} xref: PMID:23542447 {source="Europe PMC"} xref: PMID:23660153 {source="Europe PMC"} xref: PMID:23668959 {source="Europe PMC"} xref: PMID:24567847 {source="Europe PMC"} xref: PMID:24862271 {source="Europe PMC"} xref: PMID:2552230 {source="Europe PMC"} xref: PMID:26047895 {source="Europe PMC"} xref: PMID:26475962 {source="Europe PMC"} xref: PMID:26875845 {source="Europe PMC"} xref: PMID:27066025 {source="Europe PMC"} xref: PMID:27066179 {source="Europe PMC"} xref: PMID:27085844 {source="Europe PMC"} xref: PMID:27357008 {source="Europe PMC"} xref: PMID:27590268 {source="Europe PMC"} xref: PMID:27965593 {source="Europe PMC"} xref: PMID:28341974 {source="Europe PMC"} xref: PMID:28599858 {source="Europe PMC"} xref: PMID:28825637 {source="Europe PMC"} xref: PMID:28842347 {source="Europe PMC"} xref: PMID:28842493 {source="Europe PMC"} xref: PMID:29259135 {source="Europe PMC"} xref: PMID:29385710 {source="Europe PMC"} xref: PMID:29669742 {source="Europe PMC"} xref: PMID:29896077 {source="Europe PMC"} xref: PMID:30307099 {source="Europe PMC"} xref: PMID:30500433 {source="Europe PMC"} xref: PMID:30573187 {source="Europe PMC"} xref: PMID:30886134 {source="Europe PMC"} xref: PMID:31254369 {source="Europe PMC"} xref: PMID:31484901 {source="Europe PMC"} xref: PMID:32144830 {source="Europe PMC"} xref: PMID:32220789 {source="Europe PMC"} xref: PMID:32478084 {source="Europe PMC"} xref: PMID:32667121 {source="Europe PMC"} xref: PMID:32760286 {source="Europe PMC"} xref: PMID:32927603 {source="Europe PMC"} xref: PMID:33248264 {source="Europe PMC"} xref: PMID:33716500 {source="Europe PMC"} xref: PMID:33805942 {source="Europe PMC"} xref: PMID:34635271 {source="Europe PMC"} xref: PMID:7998676 {source="Europe PMC"} xref: PMID:8577306 {source="Europe PMC"} xref: PMID:8720916 {source="Europe PMC"} xref: PMID:8959373 {source="Europe PMC"} xref: PMID:9337481 {source="Europe PMC"} xref: Wikipedia:Superoxide is_a: CHEBI:33263 ! diatomic oxygen is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:61073 ! oxygen radical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HO2/c1-2/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUUQCZGPVNCOIJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.99880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O][O-]" xsd:string [Term] id: CHEBI:187892 name: benzamidine(1+) namespace: chebi_ontology def: "A carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3." [] subset: 2_STAR synonym: "benzamidine" RELATED [UniProt] synonym: "benzamidinium" RELATED [SUBMITTER] is_a: CHEBI:77718 ! carboxamidinium ion relationship: is_conjugate_acid_of CHEBI:41033 ! benzamidine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H9N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PXXJHWLDUBFPOL-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.162" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.07602" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC=CC(C(N)=[NH2+])=C1" xsd:string [Term] id: CHEBI:18946 name: delta-lactone namespace: chebi_ontology def: "A lactone having a six-membered lactone ring." [] subset: 3_STAR synonym: "1,5-lactone" RELATED [ChEBI] synonym: "1,5-lactones" RELATED [ChEBI] synonym: "delta-lactona" RELATED [ChEBI] synonym: "delta-lactonas" RELATED [ChEBI] synonym: "delta-lactone" EXACT [ChEBI] synonym: "delta-lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:189840 name: dicarboxylic fatty acid namespace: chebi_ontology def: "Any fatty acid containing two carboxy groups." [] subset: 2_STAR is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:61697 ! fatty acid derivative relationship: is_conjugate_acid_of CHEBI:189846 ! dicarboxylic fatty acid dianion [Term] id: CHEBI:189846 name: dicarboxylic fatty acid dianion namespace: chebi_ontology def: "Any fatty acid that contains 2 carboxylic groups. Major microspecies at pH 7.3" [] subset: 2_STAR synonym: "a dicarboxylic fatty acid" RELATED [UniProt] is_a: CHEBI:28965 ! dicarboxylic acid dianion is_a: CHEBI:61697 ! fatty acid derivative relationship: is_conjugate_base_of CHEBI:189840 ! dicarboxylic fatty acid [Term] id: CHEBI:190297 name: inorganic magnesium salt namespace: chebi_ontology def: "A magnesium salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:16548135 {source="SUBMITTER"} is_a: CHEBI:167164 ! mineral nutrient [Term] id: CHEBI:190303 name: inorganic potassium salt namespace: chebi_ontology def: "A potassium salt that lacks C-H bonds" [] subset: 2_STAR is_a: CHEBI:167164 ! mineral nutrient [Term] id: CHEBI:19203 name: 1H-pyrrole namespace: chebi_ontology def: "A tautomer of pyrrole that has the double bonds at positions 2 and 4." [] subset: 3_STAR synonym: "1-aza-2,4-cyclopentadiene" RELATED [ChemIDplus] synonym: "1H-pyrrole" EXACT [UniProt] synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC] synonym: "divinyleneimine" RELATED [ChemIDplus] synonym: "divinylenimine" RELATED [NIST_Chemistry_WebBook] synonym: "imidole" RELATED [ChemIDplus] synonym: "monopyrrole" RELATED [ChemIDplus] synonym: "Pyrrol" RELATED [NIST_Chemistry_WebBook] synonym: "pyrrole" RELATED [ChemIDplus] xref: Beilstein:1159 {source="Beilstein"} xref: CAS:109-97-7 {source="ChemIDplus"} xref: CAS:109-97-7 {source="NIST Chemistry WebBook"} xref: Gmelin:1705 {source="Gmelin"} xref: PMID:1556177 {source="Europe PMC"} xref: PMID:2917974 {source="Europe PMC"} is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35556 ! pyrrole relationship: is_tautomer_of CHEBI:35557 ! 3H-pyrrole relationship: is_tautomer_of CHEBI:35558 ! 2H-pyrrole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KAESVJOAVNADME-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1cc[nH]c1" xsd:string [Term] id: CHEBI:19237 name: 2'-deoxyadenosine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "2'-deoxyadenosine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:19239 ! 2'-deoxyadenosine phosphate [Term] id: CHEBI:19239 name: 2'-deoxyadenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "2'-deoxyadenosine phosphates" RELATED [ChEBI] is_a: CHEBI:23612 ! deoxyadenosine phosphate [Term] id: CHEBI:19254 name: purine 2'-deoxyribonucleoside namespace: chebi_ontology def: "A 2'-deoxyribonucleoside that has a purine moiety as the nucleobase (the R group in the illustration)." [] subset: 3_STAR synonym: "purine 2'-deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:18274 ! 2'-deoxyribonucleoside is_a: CHEBI:60173 ! purine deoxyribonucleoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[C@@H]1O[C@H](CO)[C@@H](O)C1" xsd:string [Term] id: CHEBI:19255 name: pyrimidine 2'-deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine 2'-deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:18274 ! 2'-deoxyribonucleoside is_a: CHEBI:68472 ! pyrimidine deoxyribonucleoside [Term] id: CHEBI:19260 name: 2'-deoxyribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "2'-deoxyribonucleotides" RELATED [ChEBI] is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:4431 ! deoxyribonucleotide is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:19324 name: 2,3-bisphosphoglycerate namespace: chebi_ontology subset: 3_STAR synonym: "2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-diphosphoglycerate" RELATED [ChEBI] is_a: CHEBI:61304 ! phosphoglycerate relationship: is_conjugate_base_of CHEBI:28907 ! 2,3-bisphosphoglyceric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3O10P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOHUEYCVLUUEJJ-UHFFFAOYSA-I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "260.99740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.92289" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:19569 name: 2-deoxyribose phosphate namespace: chebi_ontology alt_id: CHEBI:60749 def: "A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose." [] subset: 3_STAR synonym: "2-deoxyribose phosphate" EXACT [SUBMITTER] synonym: "2-deoxyribose phosphates" RELATED [ChEBI] synonym: "deoxyribose phosphate" RELATED [ChEBI] is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:19834 name: 3',5'-cyclic purine nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "3',5'-cyclic purine nucleotides" RELATED [ChEBI] is_a: CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate is_a: CHEBI:36982 ! cyclic purine nucleotide [Term] id: CHEBI:20060 name: 3-hydroxy fatty acyl-CoA namespace: chebi_ontology def: "A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-hydroxy fatty acid." [] subset: 3_STAR synonym: "3-hydroxy fatty acyl CoA" RELATED [ChEBI] synonym: "3-hydroxy fatty acyl CoAs" RELATED [ChEBI] synonym: "3-hydroxy fatty acyl coenzyme A" RELATED [ChEBI] synonym: "3-hydroxy fatty acyl coenzyme As" RELATED [ChEBI] synonym: "3-hydroxyacyl-CoAs" RELATED [ChEBI] synonym: "beta-hydroxy fatty acyl-CoA" RELATED [ChEBI] synonym: "beta-hydroxy fatty acyl-CoAs" RELATED [ChEBI] synonym: "beta-hydroxy fatty acyl-coenzyme A" RELATED [ChEBI] synonym: "beta-hydroxy fatty acyl-coenzyme As" RELATED [ChEBI] synonym: "beta-hydroxyacyl-CoA" RELATED [ChEBI] synonym: "beta-hydroxyacyl-CoAs" RELATED [ChEBI] synonym: "beta-hydroxyacyl-coenzyme A" RELATED [ChEBI] synonym: "beta-hydroxyacyl-coenzyme As" RELATED [ChEBI] xref: PMID:12106015 {source="Europe PMC"} xref: PMID:1778900 {source="Europe PMC"} xref: PMID:20583174 {source="Europe PMC"} xref: PMID:20670938 {source="Europe PMC"} xref: PMID:20923481 {source="Europe PMC"} xref: PMID:21502722 {source="Europe PMC"} xref: PMID:7552767 {source="Europe PMC"} is_a: CHEBI:61902 ! hydroxy fatty acyl-CoA relationship: is_conjugate_acid_of CHEBI:65102 ! 3-hydroxy fatty acyl-CoA(4-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H39N7O18P3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "838.58900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "838.12851" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" xsd:string [Term] id: CHEBI:20265 name: lanostane namespace: chebi_ontology subset: 3_STAR synonym: "(5alpha)-4,4,14-trimethylcholestane" RELATED [NIST_Chemistry_WebBook] synonym: "4,4,14-trimethylcholestane" RELATED [ChemIDplus] synonym: "[5S-[5alpha,8beta,9alpha,10beta,13beta,14alpha,17beta(S*)]]-17-(1,5-dimethylhexyl)hexadecahydro-4,4,10,13,14-pentamethyl-1H-cyclopenta[a]phenanthrene" RELATED [NIST_Chemistry_WebBook] synonym: "lanostane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3137145 {source="Beilstein"} xref: CAS:474-20-4 {source="ChemIDplus"} xref: CAS:474-20-4 {source="NIST Chemistry WebBook"} is_a: CHEBI:35191 ! triterpene is_a: CHEBI:35662 ! terpenoid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H54" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQIOPEXWVBIZAV-ZKYCIREVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.74976" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.42255" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" xsd:string [Term] id: CHEBI:2038 name: 5-azacytidine namespace: chebi_ontology def: "An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia." [] subset: 3_STAR synonym: "4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one" RELATED [ChemIDplus] synonym: "5-Azacytidine" EXACT [KEGG_COMPOUND] synonym: "5-azacytidine" EXACT IUPAC_NAME [IUPAC] synonym: "azacitidina" RELATED INN [ChemIDplus] synonym: "Azacitidine" RELATED [KEGG_COMPOUND] synonym: "azacitidinum" RELATED INN [ChemIDplus] xref: CAS:320-67-2 {source="ChemIDplus"} xref: CAS:320-67-2 {source="KEGG COMPOUND"} xref: Drug_Central:25 {source="DrugCentral"} xref: DrugBank:DB00928 xref: HMDB:HMDB0015063 xref: KEGG:C11262 xref: KEGG:D03021 xref: LINCS:LSM-5218 xref: Patent:KR20140069225 xref: Patent:US2015038444 xref: PMID:11841042 {source="Europe PMC"} xref: PMID:15962522 {source="Europe PMC"} xref: PMID:17611569 {source="Europe PMC"} xref: PMID:28131982 {source="Europe PMC"} xref: PMID:28415666 {source="Europe PMC"} xref: PMID:28486212 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: Reaxys:620461 {source="Reaxys"} xref: Wikipedia:Azacitidine is_a: CHEBI:48009 ! N-glycosyl-1,3,5-triazine is_a: CHEBI:60783 ! nucleoside analogue relationship: has_functional_parent CHEBI:47002 ! beta-D-ribose relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N4O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NMUSYJAQQFHJEW-KVTDHHQDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.20484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.08077" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" xsd:string [Term] id: CHEBI:20652 name: 5alpha-ergostane namespace: chebi_ontology subset: 3_STAR synonym: "5alpha-ergostane" EXACT IUPAC_NAME [IUPAC] synonym: "ergostane" RELATED [ChemIDplus] xref: Beilstein:3203417 {source="Beilstein"} xref: CAS:511-20-6 {source="ChemIDplus"} is_a: CHEBI:35512 ! ergostane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H50" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WAAWMJYYKITCGF-WTPIMUJOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "386.69660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.39125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C" xsd:string [Term] id: CHEBI:20702 name: 2-aminopurines namespace: chebi_ontology def: "Any aminopurine having the amino substituent at the 2-position." [] subset: 3_STAR synonym: "2-aminopurines" EXACT [ChEBI] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20706 name: 6-aminopurines namespace: chebi_ontology def: "Any compound having 6-aminopurine (adenine) as part of its structure." [] subset: 3_STAR synonym: "6-aminopurines" EXACT [ChEBI] xref: PMID:1646334 {source="Europe PMC"} xref: PMID:18524423 {source="Europe PMC"} xref: PMID:7342604 {source="Europe PMC"} is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20854 name: ATP synthase inhibitor namespace: chebi_ontology def: "A mitochondrial respiratory-chain inhibitor that interferes with the action of ATP synthase." [] subset: 3_STAR is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:73216 ! EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor [Term] id: CHEBI:20857 name: C-glycosyl compound namespace: chebi_ontology def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond." [] subset: 3_STAR synonym: "C-glycoside" RELATED [ChEBI] synonym: "C-glycosides" RELATED [ChEBI] synonym: "C-glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:20891 name: (R)-4'-phosphopantothenate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:9284851 {source="Beilstein"} is_a: CHEBI:37481 ! amidoalkyl phosphate relationship: has_functional_parent CHEBI:46905 ! (R)-pantothenic acid relationship: is_conjugate_acid_of CHEBI:10986 ! (R)-4'-phosphonatopantothenate(3-) relationship: is_conjugate_base_of CHEBI:12886 ! (R)-4'-phosphopantothenate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHFVGHPGDLDEQO-ZETCQYMHSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "297.19904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "297.06245" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" xsd:string [Term] id: CHEBI:21080 name: ribose diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribose diphosphate" EXACT [ChEBI] synonym: "ribose diphosphates" RELATED [ChEBI] is_a: CHEBI:26562 ! ribose phosphate [Term] id: CHEBI:21313 name: L-glutamyl ester namespace: chebi_ontology def: "Any alpha-amino acid ester that is the ester of L-glutamic acid." [] subset: 3_STAR synonym: "L-glutamyl esters" RELATED [ChEBI] is_a: CHEBI:46874 ! alpha-amino acid ester is_a: CHEBI:83982 ! L-glutamic acid derivative [Term] id: CHEBI:21501 name: N-acetyl-D-amino acid namespace: chebi_ontology alt_id: CHEBI:7109 def: "An N-acetyl-amino acid having D-configuration." [] subset: 3_STAR synonym: "N-acetyl-D-amino acids" RELATED [ChEBI] synonym: "N-Acetyl-D-amino-acid" RELATED [KEGG_COMPOUND] xref: KEGG:C03135 is_a: CHEBI:15778 ! N-acyl-D-amino acid is_a: CHEBI:21575 ! N-acetyl-amino acid relationship: is_conjugate_acid_of CHEBI:58496 ! N-acetyl-D-amino acid anion relationship: is_enantiomer_of CHEBI:21545 ! N-acetyl-L-amino acid [Term] id: CHEBI:21545 name: N-acetyl-L-amino acid namespace: chebi_ontology def: "An L-amino acid having an N-acetyl substituent." [] subset: 3_STAR is_a: CHEBI:21575 ! N-acetyl-amino acid is_a: CHEBI:21644 ! N-acyl-L-amino acid relationship: is_enantiomer_of CHEBI:21501 ! N-acetyl-D-amino acid [Term] id: CHEBI:21575 name: N-acetyl-amino acid namespace: chebi_ontology alt_id: CHEBI:7105 def: "An N-acyl-amino acid that has acetyl as the acyl group." [] subset: 3_STAR synonym: "N-Acetyl amino acid" RELATED [KEGG_COMPOUND] synonym: "N-acetyl-amino acids" RELATED [ChEBI] xref: KEGG:C02847 is_a: CHEBI:22160 ! acetamides is_a: CHEBI:22195 ! acetyl-amino acid is_a: CHEBI:51569 ! N-acyl-amino acid relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:21644 name: N-acyl-L-amino acid namespace: chebi_ontology def: "Any N-acylamino acid having L-configuration." [] subset: 3_STAR is_a: CHEBI:51569 ! N-acyl-amino acid relationship: is_enantiomer_of CHEBI:15778 ! N-acyl-D-amino acid [Term] id: CHEBI:21731 name: N-glycosyl compound namespace: chebi_ontology def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond." [] subset: 3_STAR synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC] synonym: "glycosylamines" RELATED [IUPAC] synonym: "N-glycoside" RELATED [ChEBI] synonym: "N-glycosides" RELATED [ChEBI] synonym: "N-glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:21752 name: N-methyl-L-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:7310 def: "An non-proteinogenic L-alpha-amino acid in which the amino group bears one or more methyl groups." [] subset: 3_STAR synonym: "N-methyl-L-alpha-amino acids" RELATED [ChEBI] synonym: "N-methyl-L-amino acid" RELATED [ChEBI] is_a: CHEBI:21760 ! N-methyl-amino acid is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid relationship: is_tautomer_of CHEBI:86139 ! N-methyl-L-alpha-amino acid zwitterion [Term] id: CHEBI:21759 name: N-methyl-N'-nitro-N-nitrosoguanidine namespace: chebi_ontology alt_id: CHEBI:34872 def: "An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position" [] subset: 3_STAR synonym: "1-Methyl-1-nitroso-3-nitroguanidine" RELATED [ChemIDplus] synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" RELATED [KEGG_COMPOUND] synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "1-Nitroso-3-nitro-1-methylguanidine" RELATED [ChemIDplus] synonym: "Methylnitronitrosoguanidine" RELATED [KEGG_COMPOUND] synonym: "MNG" RELATED [ChemIDplus] synonym: "MNNG" RELATED [KEGG_COMPOUND] synonym: "MNNG" RELATED [ChemIDplus] synonym: "N'-Nitro-N-nitroso-N-methylguanidine" RELATED [ChemIDplus] synonym: "N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "N-Methyl-N'-nitro-N-nitrosoguanidine" EXACT [KEGG_COMPOUND] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChEBI] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChemIDplus] synonym: "N-Methyl-N-nitrosonitroguanidin" RELATED [ChEBI] synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" RELATED [ChemIDplus] xref: Beilstein:1779490 {source="Beilstein"} xref: CAS:70-25-7 {source="NIST Chemistry WebBook"} xref: CAS:70-25-7 {source="KEGG COMPOUND"} xref: CAS:70-25-7 {source="ChemIDplus"} xref: KEGG:C14592 is_a: CHEBI:35800 ! nitroso compound relationship: has_functional_parent CHEBI:39179 ! nitroguanidine relationship: has_role CHEBI:22333 ! alkylating agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5N5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZUNGTLZRAYYDE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.09280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.03924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(N=O)C(=N)N[N+]([O-])=O" xsd:string [Term] id: CHEBI:21760 name: N-methyl-amino acid namespace: chebi_ontology def: "An amino acid derivative in which at least one of the hydrogens of the amino group has been replaced by a methyl group." [] subset: 3_STAR synonym: "N-methyl-amino acids" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:21911 name: N(alpha)-methyl-L-histidines namespace: chebi_ontology def: "A N-methyl-L-alpha-amino acid that is L-histidine in which at least one of the amino hydrogens has been replaced by a methyl group." [] subset: 3_STAR is_a: CHEBI:21752 ! N-methyl-L-alpha-amino acid [Term] id: CHEBI:22063 name: sulfoxide namespace: chebi_ontology alt_id: CHEBI:35813 def: "An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H)." [] subset: 3_STAR synonym: "S-oxides" RELATED [ChEBI] synonym: "sulfoxide" EXACT [ChEBI] synonym: "sulfoxides" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:22102 name: UDP-D-glucosamine namespace: chebi_ontology subset: 3_STAR synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:13497 ! UDP-alpha-D-glucosamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H25N3O16P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYKLRRKFBPBYEI-VKMSGHKJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "565.31714" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "565.07101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:22153 name: acaricide namespace: chebi_ontology def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." [] subset: 3_STAR synonym: "acaricides" RELATED [ChEBI] synonym: "Akarizid" RELATED [ChEBI] synonym: "Akarizide" RELATED [ChEBI] synonym: "miticide" RELATED [ChEBI] xref: Wikipedia:Acaricide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22160 name: acetamides namespace: chebi_ontology def: "Compounds with the general formula RNHC(=O)CH3." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:22193 name: acetyl-L-lysine namespace: chebi_ontology def: "An N-acetyl-L-amino acid that is the N-acetyl derivative of L-lysine." [] subset: 3_STAR is_a: CHEBI:21545 ! N-acetyl-L-amino acid is_a: CHEBI:25095 ! L-lysine derivative [Term] id: CHEBI:22195 name: acetyl-amino acid namespace: chebi_ontology def: "Any amino acid derivative that is the N-acetyl or O-acetyl derivative of an amino acid." [] subset: 3_STAR synonym: "acetyl-amino acids" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:22210 name: aconitate(3-) namespace: chebi_ontology def: "A tricarboxylic acid trianion that is the conjugate base of aconitic acid." [] subset: 3_STAR synonym: "prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:364851 {source="Gmelin"} is_a: CHEBI:27092 ! tricarboxylic acid trianion relationship: is_conjugate_base_of CHEBI:22211 ! aconitic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GTZCVFVGUGFEME-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "171.08442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.99461" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CC(=CC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:22211 name: aconitic acid namespace: chebi_ontology def: "A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3." [] subset: 3_STAR synonym: "1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus] synonym: "3-carboxy-2-pentenedioic acid" RELATED [ChemIDplus] synonym: "achilleic acid" RELATED [ChemIDplus] synonym: "citridic acid" RELATED [ChemIDplus] synonym: "equisetic acid" RELATED [ChemIDplus] synonym: "prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1725828 {source="Beilstein"} xref: CAS:499-12-7 {source="ChemIDplus"} xref: Gmelin:185280 {source="Gmelin"} xref: PMID:24702026 {source="Europe PMC"} xref: PMID:24710945 {source="Europe PMC"} xref: PMID:25011271 {source="Europe PMC"} xref: Reaxys:1725828 {source="Reaxys"} xref: Wikipedia:Aconitic_acid is_a: CHEBI:27093 ! tricarboxylic acid relationship: is_conjugate_acid_of CHEBI:22210 ! aconitate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GTZCVFVGUGFEME-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.10824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.01644" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(=CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:22221 name: acyl group namespace: chebi_ontology def: "An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids." [] subset: 3_STAR synonym: "acyl group" EXACT [IUPAC] synonym: "acyl groups" RELATED [ChEBI] synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC] synonym: "alkanoyl group" RELATED [ChEBI] synonym: "groupe acyle" RELATED [IUPAC] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:22251 name: adenosine bisphosphate namespace: chebi_ontology subset: 3_STAR synonym: "adenosine bisphosphates" RELATED [ChEBI] is_a: CHEBI:22256 ! adenosine phosphate is_a: CHEBI:61078 ! purine nucleoside bisphosphate is_a: CHEBI:61079 ! ribonucleoside bisphosphate [Term] id: CHEBI:22256 name: adenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "adenosine phosphates" RELATED [ChEBI] is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:22260 name: adenosines namespace: chebi_ontology def: "Any purine ribonucleoside that is a derivative of adenosine." [] subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:22299 name: aldonate namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of an aldonic acid." [] subset: 3_STAR synonym: "aldonate" EXACT [ChEBI] synonym: "aldonates" RELATED [ChEBI] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:22301 ! aldonic acid [Term] id: CHEBI:22300 name: aldonic acid phosphate namespace: chebi_ontology def: "An aldonic acid in which at least one of the hydroxy groups has been phosphorylated." [] subset: 3_STAR synonym: "aldonic acid phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:22301 name: aldonic acid namespace: chebi_ontology def: "Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH." [] subset: 3_STAR synonym: "aldonic acid" EXACT [ChEBI] synonym: "aldonic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33720 ! carbohydrate acid relationship: is_conjugate_acid_of CHEBI:22299 ! aldonate relationship: is_conjugate_base_of CHEBI:71671 ! aldonate(1-) [Term] id: CHEBI:22313 name: alkaline earth metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkaline earth metal" RELATED [ChEBI] synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC] synonym: "alkaline-earth metal" RELATED [ChEBI] synonym: "alkaline-earth metals" RELATED [ChEBI] synonym: "Erdalkalimetall" RELATED [ChEBI] synonym: "Erdalkalimetalle" RELATED [ChEBI] synonym: "metal alcalino-terreux" RELATED [ChEBI] synonym: "metal alcalinoterreo" RELATED [ChEBI] synonym: "metales alcalinoterreos" RELATED [ChEBI] synonym: "metaux alcalino-terreux" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22314 name: alkali metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal" RELATED [ChEBI] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC] synonym: "Alkalimetall" RELATED [ChEBI] synonym: "Alkalimetalle" RELATED [ChEBI] synonym: "metal alcalin" RELATED [ChEBI] synonym: "metal alcalino" RELATED [ChEBI] synonym: "metales alcalinos" RELATED [ChEBI] synonym: "metaux alcalins" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22315 name: alkaloid namespace: chebi_ontology def: "Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids." [] subset: 3_STAR synonym: "alcaloide" RELATED [ChEBI] synonym: "alcaloides" RELATED [ChEBI] synonym: "Alkaloid" EXACT [ChEBI] synonym: "Alkaloide" RELATED [ChEBI] synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Alkaloid is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:22323 name: alkyl group namespace: chebi_ontology def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." [] subset: 3_STAR synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC] synonym: "groupe alkyle" RELATED [IUPAC] synonym: "grupo alquilo" RELATED [IUPAC] synonym: "grupos alquilo" RELATED [IUPAC] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:18310 ! alkane [Term] id: CHEBI:22331 name: alkylamines namespace: chebi_ontology def: "Any amine formally derived from ammonia by replacing one, two or three hydrogen atoms by alkyl groups." [] subset: 3_STAR is_a: CHEBI:32952 ! amine [Term] id: CHEBI:22333 name: alkylating agent namespace: chebi_ontology def: "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases." [] subset: 3_STAR is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:22385 name: alpha-D-glucan namespace: chebi_ontology alt_id: CHEBI:10241 subset: 3_STAR synonym: "alpha-D-glucans" RELATED [ChEBI] is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:22475 name: amino acid amide namespace: chebi_ontology def: "An amide of an amino acid formed formally by conversion of the carboxy group to a carboxamido group." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:22478 name: amino alcohol namespace: chebi_ontology def: "An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group." [] subset: 3_STAR synonym: "amino alcohols" RELATED [ChEBI] synonym: "aminoalcohol" RELATED [ChEBI] synonym: "aminoalcohols" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:22479 name: amino cyclitol glycoside namespace: chebi_ontology subset: 3_STAR synonym: "amino cyclitol glycoside" EXACT [ChEBI] synonym: "amino cyclitol glycosides" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:22483 name: amino oligosaccharide namespace: chebi_ontology subset: 3_STAR synonym: "amino oligosaccharides" RELATED [ChEBI] is_a: CHEBI:63563 ! oligosaccharide derivative [Term] id: CHEBI:22485 name: glucosamine oligosaccharide namespace: chebi_ontology subset: 3_STAR synonym: "glucosamine oligosaccharides" RELATED [ChEBI] is_a: CHEBI:22483 ! amino oligosaccharide [Term] id: CHEBI:22487 name: alpha-aminoacyl group namespace: chebi_ontology def: "A univalent carboacyl group formed by loss of OH from the carboxy group of an alpha-amino acid." [] subset: 3_STAR synonym: "alpha-aminoacyl groups" RELATED [ChEBI] synonym: "aminoacyl group" RELATED [ChEBI] is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:22492 name: amino aldehyde namespace: chebi_ontology def: "Any aldehyde which contains an amino group." [] subset: 3_STAR xref: PMID:17105264 {source="Europe PMC"} is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22501 name: aminodiol namespace: chebi_ontology def: "An amino alcohol having two hydroxy functional groups." [] subset: 3_STAR synonym: "amino diol" RELATED [ChEBI] synonym: "amino diols" RELATED [ChEBI] synonym: "aminodiols" RELATED [ChEBI] is_a: CHEBI:22478 ! amino alcohol is_a: CHEBI:23824 ! diol [Term] id: CHEBI:22506 name: aminoglycan namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycans" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:65212 ! polysaccharide derivative [Term] id: CHEBI:22507 name: aminoglycoside antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycoside antibiotics" RELATED [ChEBI] is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:22512 name: aminoimidazole namespace: chebi_ontology def: "Any member of the class of imidazoles carrying at least one amino substituent." [] subset: 3_STAR synonym: "aminoimidazoles" RELATED [ChEBI] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:22527 name: aminopurine namespace: chebi_ontology def: "Any purine having at least one amino substituent." [] subset: 3_STAR synonym: "aminopurines" RELATED [ChEBI] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:22562 name: anilines namespace: chebi_ontology def: "Any aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:22563 name: anion namespace: chebi_ontology def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." [] subset: 3_STAR synonym: "Anion" EXACT [ChEBI] synonym: "anion" EXACT IUPAC_NAME [IUPAC] synonym: "anion" EXACT [ChEBI] synonym: "Anionen" RELATED [ChEBI] synonym: "aniones" RELATED [ChEBI] synonym: "anions" RELATED [IUPAC] is_a: CHEBI:24870 ! ion [Term] id: CHEBI:22586 name: antioxidant namespace: chebi_ontology def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." [] subset: 3_STAR synonym: "antioxidants" RELATED [ChEBI] synonym: "antioxydant" RELATED [ChEBI] synonym: "antoxidant" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22587 name: antiviral agent namespace: chebi_ontology def: "A substance that destroys or inhibits replication of viruses." [] subset: 3_STAR synonym: "anti-viral agent" RELATED [ChEBI] synonym: "anti-viral agents" RELATED [ChEBI] synonym: "antiviral" RELATED [ChEBI] synonym: "antiviral agents" RELATED [ChEBI] synonym: "antivirals" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:22599 name: arabinose namespace: chebi_ontology alt_id: CHEBI:33943 subset: 3_STAR synonym: "Ara" RELATED [JCBN] synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "arabinose" EXACT [ChEBI] synonym: "arabinose" EXACT IUPAC_NAME [IUPAC] xref: CAS:147-81-9 {source="ChemIDplus"} xref: HMDB:HMDB0029942 xref: Wikipedia:Arabinose is_a: CHEBI:33916 ! aldopentose relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:22629 name: arsenate ion namespace: chebi_ontology subset: 3_STAR synonym: "arsenate" RELATED [ChEBI] synonym: "arsenate anions" RELATED [ChEBI] synonym: "arsenate ions" RELATED [ChEBI] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_base_of CHEBI:18231 ! arsenic acid [Term] id: CHEBI:22632 name: arsenic molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "arsenic compounds" RELATED [ChEBI] synonym: "arsenic molecular entities" RELATED [ChEBI] synonym: "arsenic molecular entity" EXACT [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:27563 ! arsenic atom [Term] id: CHEBI:22633 name: arsenite ion namespace: chebi_ontology def: "An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid." [] subset: 3_STAR synonym: "arsenite anions" RELATED [ChEBI] synonym: "arsenite ions" RELATED [ChEBI] is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:35776 ! arsenic oxoanion [Term] id: CHEBI:22645 name: arenecarboxamide namespace: chebi_ontology def: "A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system." [] subset: 3_STAR synonym: "arenecarboxamides" RELATED [ChEBI] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:62733 ! aromatic amide [Term] id: CHEBI:22653 name: asparagine namespace: chebi_ontology def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group." [] subset: 3_STAR synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC] synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN] synonym: "ASN" RELATED [ChEBI] synonym: "Asn" RELATED [ChEBI] synonym: "Asparagin" RELATED [ChEBI] synonym: "asparagina" RELATED [ChEBI] synonym: "asparagine" EXACT IUPAC_NAME [IUPAC] synonym: "DL-Asparagine" RELATED [KEGG_COMPOUND] synonym: "Hasp" RELATED [IUPAC] synonym: "N" RELATED [ChEBI] xref: Beilstein:1723525 {source="Beilstein"} xref: CAS:3130-87-8 {source="ChemIDplus"} xref: Gmelin:279043 {source="Gmelin"} xref: KEGG:C16438 xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1723525 {source="Reaxys"} xref: Wikipedia:Asparagine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35735 ! dicarboxylic acid monoamide relationship: has_part CHEBI:50330 ! 2-amino-2-oxoethyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32660 ! asparaginate relationship: is_conjugate_base_of CHEBI:32661 ! asparaginium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCXYFEDJOCDNAF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.05349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:22658 name: aspartate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class." [] subset: 3_STAR synonym: "aspartate family amino acids" RELATED [ChEBI] synonym: "aspartic acid family amino acid" RELATED [ChEBI] synonym: "aspartic acid family amino acids" RELATED [ChEBI] synonym: "oxaloacetate family amino acid" RELATED [ChEBI] synonym: "oxaloacetate family amino acids" RELATED [ChEBI] synonym: "oxaloacetate/aspartate family amino acid" RELATED [ChEBI] synonym: "oxaloacetate/aspartate family amino acids" RELATED [ChEBI] xref: PMID:4386082 {source="Europe PMC"} xref: PMID:4394351 {source="Europe PMC"} xref: PMID:4721772 {source="Europe PMC"} xref: PMID:5016260 {source="Europe PMC"} xref: PMID:5074276 {source="Europe PMC"} is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:22660 name: aspartic acid namespace: chebi_ontology def: "An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent" [] subset: 3_STAR synonym: "(+-)-Aspartic acid" RELATED [ChemIDplus] synonym: "(R,S)-Aspartic acid" RELATED [ChemIDplus] synonym: "2-aminobutanedioic acid" RELATED [IUPAC] synonym: "Asp" RELATED [ChEBI] synonym: "Aspartic acid" EXACT [KEGG_COMPOUND] synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D" RELATED [ChEBI] synonym: "DL-Aminosuccinic acid" RELATED [ChemIDplus] synonym: "DL-Asparagic acid" RELATED [ChemIDplus] xref: Beilstein:774618 {source="Beilstein"} xref: CAS:617-45-8 {source="KEGG COMPOUND"} xref: CAS:617-45-8 {source="NIST Chemistry WebBook"} xref: CAS:617-45-8 {source="ChemIDplus"} xref: Gmelin:185140 {source="Gmelin"} xref: KEGG:C16433 xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:774618 {source="Reaxys"} xref: Wikipedia:Aspartic_acid is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: has_part CHEBI:41402 ! carboxymethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:35391 ! aspartate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKLJMWTZIZZHCS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.10272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.03751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:22689 name: bafilomycin A1 namespace: chebi_ontology def: "The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus." [] subset: 3_STAR synonym: "(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3640011 {source="Beilstein"} xref: Beilstein:4730699 {source="Beilstein"} xref: Beilstein:4730700 {source="Beilstein"} xref: CAS:88899-55-2 {source="ChemIDplus"} xref: PMID:10519916 {source="Europe PMC"} xref: PMID:11533151 {source="Europe PMC"} xref: PMID:17917797 {source="Europe PMC"} xref: PMID:19067440 {source="Europe PMC"} xref: PMID:19289106 {source="Europe PMC"} xref: PMID:20820851 {source="Europe PMC"} xref: PMID:22344969 {source="Europe PMC"} xref: PMID:22943412 {source="Europe PMC"} xref: PMID:23038011 {source="Europe PMC"} xref: PMID:23480984 {source="Europe PMC"} xref: PMID:24890793 {source="Europe PMC"} xref: PMID:24977403 {source="Europe PMC"} xref: PMID:25512644 {source="Europe PMC"} xref: PMID:26156798 {source="Europe PMC"} xref: PMID:26242265 {source="Europe PMC"} xref: PMID:7817803 {source="Europe PMC"} xref: PMID:8446034 {source="Europe PMC"} xref: Reaxys:4730700 {source="Reaxys"} is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:46942 ! oxanes is_a: CHEBI:59780 ! cyclic hemiketal relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:49200 ! EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:73214 ! EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:88227 ! potassium ionophore relationship: has_role CHEBI:88230 ! autophagy inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C35H58O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDHNQDDQEHDUTM-JQWOJBOSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "622.82960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "622.40808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@H]1\\C=C\\C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(C)\\C=C(OC)\\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C" xsd:string [Term] id: CHEBI:22695 name: base namespace: chebi_ontology def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] subset: 3_STAR synonym: "Base" EXACT [ChEBI] synonym: "base" EXACT [ChEBI] synonym: "base" EXACT IUPAC_NAME [IUPAC] synonym: "Base1" RELATED [KEGG_COMPOUND] synonym: "Base2" RELATED [KEGG_COMPOUND] synonym: "Basen" RELATED [ChEBI] synonym: "bases" RELATED [ChEBI] synonym: "Nucleobase" RELATED [KEGG_COMPOUND] xref: KEGG:C00701 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22702 name: benzamides namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22645 ! arenecarboxamide [Term] id: CHEBI:22712 name: benzenes namespace: chebi_ontology def: "Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:22713 name: arenesulfonate oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "arenesulfonates" RELATED [ChEBI] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:22715 name: benzimidazoles namespace: chebi_ontology def: "An organic heterocyclic compound containing a benzene ring fused to an imidazole ring." [] subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22718 name: benzoates namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid." [] subset: 3_STAR synonym: "benzoate anion" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:22723 name: benzoic acids namespace: chebi_ontology def: "Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33859 ! aromatic carboxylic acid [Term] id: CHEBI:22727 name: benzopyran namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrans" RELATED [ChEBI] xref: Wikipedia:Benzopyran is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:22728 name: benzopyrrole namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrroles" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:22729 name: benzoquinones namespace: chebi_ontology def: "Any quinone resulting from the formal oxidation of catechol, hydroquinone, or their C-substituted derivatives." [] subset: 3_STAR is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:22743 name: benzyl alcohols namespace: chebi_ontology def: "Compounds containing a phenylmethanol skeleton." [] subset: 3_STAR synonym: "benzylic alcohol" RELATED [ChEBI] synonym: "benzylic alcohols" RELATED [ChEBI] is_a: CHEBI:33854 ! aromatic alcohol [Term] id: CHEBI:22744 name: benzyl group namespace: chebi_ontology subset: 3_STAR synonym: "benzyl" EXACT IUPAC_NAME [IUPAC] synonym: "Bn" RELATED [ChEBI] synonym: "C6H5-CH2-" RELATED [IUPAC] synonym: "phenylalanine side-chain" RELATED [ChEBI] synonym: "phenylmethyl" RELATED [IUPAC] is_a: CHEBI:33452 ! benzylic group is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:17578 ! toluene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "91.13048" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "91.05478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C=CC=C1)C*" xsd:string [Term] id: CHEBI:22798 name: beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:10400 def: "Any D-glucoside in which the anomeric centre has beta-configuration." [] subset: 3_STAR synonym: "a beta-D-glucoside" RELATED [UniProt] synonym: "beta-D-glucoside" EXACT [ChEBI] synonym: "beta-D-glucosides" RELATED [ChEBI] xref: KEGG:C00963 is_a: CHEBI:35436 ! D-glucoside is_a: CHEBI:60980 ! beta-glucoside relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O6R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO" xsd:string [Term] id: CHEBI:22823 name: beta-alanine derivative namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:16958 ! beta-alanine [Term] id: CHEBI:22860 name: amino-acid betaine namespace: chebi_ontology def: "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms." [] subset: 3_STAR synonym: "amino acid betaines" RELATED [ChEBI] synonym: "amino-acid betaines" RELATED [ChEBI] synonym: "betaines" RELATED [ChEBI] is_a: CHEBI:35284 ! ammonium betaine is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:22901 name: bisphenol namespace: chebi_ontology def: "By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone). The term also includes analogues in the the methylene (or substituted methylene) group has been replaced by a heteroatom." [] subset: 3_STAR synonym: "bisphenols" RELATED [ChEBI] xref: Wikipedia:Bisphenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:22902 name: bisphosphoglyceric acid namespace: chebi_ontology def: "A glyceric acid phosphate in which both of the hydroxy groups have been phosphorylated." [] subset: 3_STAR synonym: "bisphosphoglyceric acid" EXACT [ChEBI] synonym: "bisphosphoglyceric acids" RELATED [ChEBI] is_a: CHEBI:24346 ! phosphoglyceric acid [Term] id: CHEBI:22907 name: bleomycin namespace: chebi_ontology alt_id: CHEBI:584977 def: "A glycopeptide produced by the bacterium Streptomyces verticillus. The term, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2." [] subset: 3_STAR xref: DrugBank:DB00290 xref: Wikipedia:Bleomycin is_a: CHEBI:23089 ! chelate-forming peptide is_a: CHEBI:24396 ! glycopeptide [Term] id: CHEBI:22912 name: bornane monoterpenoid namespace: chebi_ontology subset: 3_STAR synonym: "bornane monoterpenoids" RELATED [ChEBI] is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:35783 ! bornane [Term] id: CHEBI:22916 name: boron molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "boron compounds" RELATED [ChEBI] synonym: "boron molecular entities" RELATED [ChEBI] synonym: "boron molecular entity" EXACT [ChEBI] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:27560 ! boron atom [Term] id: CHEBI:22917 name: phytogenic insecticide namespace: chebi_ontology def: "An insecticide compound naturally occurring in plants." [] subset: 3_STAR synonym: "botanical insecticide" RELATED [ChEBI] synonym: "botanical insecticides" RELATED [ChEBI] synonym: "phytogenic insecticides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:22918 name: branched-chain amino acid namespace: chebi_ontology def: "Any amino acid in which the parent hydrocarbon chain has one or more alkyl substituents" [] subset: 3_STAR synonym: "branched chain amino acids" RELATED [ChEBI] is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63471 ! branched-chain amino-acid anion [Term] id: CHEBI:22925 name: bromide salt namespace: chebi_ontology subset: 3_STAR synonym: "bromide salts" RELATED [ChEBI] synonym: "bromides" RELATED [ChEBI] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:15858 ! bromide [Term] id: CHEBI:22927 name: bromine atom namespace: chebi_ontology subset: 3_STAR synonym: "35Br" RELATED [IUPAC] synonym: "Br" RELATED [ChEBI] synonym: "Brom" RELATED [ChEBI] synonym: "brome" RELATED [ChEBI] synonym: "bromine" EXACT IUPAC_NAME [IUPAC] synonym: "bromine" RELATED [ChEBI] synonym: "bromo" RELATED [ChEBI] synonym: "bromum" RELATED [ChEBI] xref: WebElements:Br is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WKBOTKDWSSQWDR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.90400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Br]" xsd:string [Term] id: CHEBI:22928 name: bromine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "bromine compounds" RELATED [ChEBI] synonym: "bromine molecular entities" RELATED [ChEBI] synonym: "bromine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:22927 ! bromine atom [Term] id: CHEBI:22944 name: butanediols namespace: chebi_ontology def: "A diol that is a butanediol or a derivative of a butanediol." [] subset: 3_STAR is_a: CHEBI:23824 ! diol [Term] id: CHEBI:22958 name: butenedioic acid namespace: chebi_ontology subset: 3_STAR synonym: "2-butenedioic acid" RELATED [ChEBI] synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8132074 {source="Beilstein"} is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:37155 ! hydrogen butenedioate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.07216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])C(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:22977 name: cadmium atom namespace: chebi_ontology subset: 3_STAR synonym: "48Cd" RELATED [IUPAC] synonym: "cadmio" RELATED [ChEBI] synonym: "cadmium" EXACT IUPAC_NAME [IUPAC] synonym: "cadmium" RELATED [ChEBI] synonym: "Cd" RELATED [IUPAC] synonym: "Kadmium" RELATED [NIST_Chemistry_WebBook] xref: CAS:7440-43-9 {source="NIST Chemistry WebBook"} xref: CAS:7440-43-9 {source="ChemIDplus"} xref: CAS:7440-43-9 {source="KEGG COMPOUND"} xref: KEGG:C01413 xref: WebElements:Cd is_a: CHEBI:33340 ! zinc group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cd" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cd" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDOSMKKIYDKNTQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.41100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.90336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cd]" xsd:string [Term] id: CHEBI:22978 name: cadmium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "cadmium compounds" RELATED [ChEBI] synonym: "cadmium molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:22977 ! cadmium atom [Term] id: CHEBI:22984 name: calcium atom namespace: chebi_ontology subset: 3_STAR synonym: "20Ca" RELATED [IUPAC] synonym: "Ca" RELATED [IUPAC] synonym: "Ca" RELATED [UniProt] synonym: "calcio" RELATED [ChEBI] synonym: "Calcium" RELATED [KEGG_COMPOUND] synonym: "calcium" EXACT IUPAC_NAME [IUPAC] synonym: "calcium" RELATED [ChEBI] synonym: "Kalzium" RELATED [ChEBI] xref: CAS:7440-70-2 {source="ChemIDplus"} xref: DrugBank:DB01373 xref: KEGG:C00076 xref: WebElements:Ca is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OYPRJOBELJOOCE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.07800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.96259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca]" xsd:string [Term] id: CHEBI:22985 name: calcium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "calcium compounds" RELATED [ChEBI] synonym: "calcium molecular entities" RELATED [ChEBI] synonym: "calcium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:22984 ! calcium atom [Term] id: CHEBI:22986 name: calcium ionophore namespace: chebi_ontology subset: 3_STAR synonym: "calcium ionophores" RELATED [ChEBI] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:23003 name: carbamate ester namespace: chebi_ontology def: "Any ester of carbamic acid or its N-substituted derivatives." [] subset: 3_STAR synonym: "carbamate esters" RELATED [ChEBI] synonym: "carbamates" RELATED [ChEBI] xref: Wikipedia:Carbamate is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23004 name: carbamoyl group namespace: chebi_ontology def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid." [] subset: 3_STAR synonym: "-C(O)NH2" RELATED [ChEBI] synonym: "-CONH2" RELATED [IUPAC] synonym: "aminocarbonyl" RELATED [IUPAC] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbamyl" RELATED [ChEBI] synonym: "carbamyl group" RELATED [ChEBI] synonym: "carboxamide" RELATED [IUPAC] xref: PMID:24168430 {source="Europe PMC"} is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.03272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(N)=O" xsd:string [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotic namespace: chebi_ontology def: "Any carbohydrate derivative that exhibits antibiotic activity." [] subset: 3_STAR is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:23019 name: carbonyl group namespace: chebi_ontology subset: 3_STAR synonym: ">C=O" RELATED [IUPAC] synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbonyl group" EXACT [ChEBI] synonym: "carbonyl group" EXACT [UniProt] is_a: CHEBI:51422 ! organodiyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)*" xsd:string [Term] id: CHEBI:23079 name: cerebroside namespace: chebi_ontology def: "Any member of a group of glycosphingolipids, also known as monoglycosylceramides, which are important components in animal muscle and nerve cell membranes." [] subset: 3_STAR synonym: "cerebrosides" RELATED [ChEBI] synonym: "monoglycosylceramide" RELATED [ChEBI] synonym: "monoglycosylceramides" RELATED [ChEBI] is_a: CHEBI:17761 ! ceramide is_a: CHEBI:25513 ! neutral glycosphingolipid [Term] id: CHEBI:23089 name: chelate-forming peptide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25903 ! peptide antibiotic relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:23114 name: chloride salt namespace: chebi_ontology subset: 3_STAR synonym: "chloride salts" RELATED [ChEBI] synonym: "chlorides" RELATED [ChEBI] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17996 ! chloride [Term] id: CHEBI:23116 name: chlorine atom namespace: chebi_ontology subset: 3_STAR synonym: "17Cl" RELATED [IUPAC] synonym: "Chlor" RELATED [ChEBI] synonym: "chlore" RELATED [ChEBI] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC] synonym: "chlorine" RELATED [ChEBI] synonym: "chlorum" RELATED [ChEBI] synonym: "Cl" RELATED [IUPAC] synonym: "cloro" RELATED [ChEBI] xref: WebElements:Cl is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZAMOUSCENKQFHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl]" xsd:string [Term] id: CHEBI:23117 name: chlorine molecular entity namespace: chebi_ontology def: "A halogen molecular entity containing one or more atoms of chlorine." [] subset: 3_STAR is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:23116 ! chlorine atom [Term] id: CHEBI:23132 name: chlorobenzenes namespace: chebi_ontology def: "Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23213 name: choline ester namespace: chebi_ontology alt_id: CHEBI:3666 subset: 3_STAR synonym: "choline esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:15354 ! choline [Term] id: CHEBI:23217 name: cholines namespace: chebi_ontology def: "A quaternary ammonium ion based on the choline ion and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:23230 name: chromanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23232 name: chromenes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23237 name: chromium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "chromium compounds" RELATED [ChEBI] synonym: "chromium molecular entities" RELATED [ChEBI] synonym: "chromium molecular entity" EXACT [ChEBI] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28073 ! chromium atom [Term] id: CHEBI:23239 name: chromopeptide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:23252 name: cinnamic acids namespace: chebi_ontology def: "Any alpha,beta-unsaturated monocarboxylic acid based on the cinnamic acid skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:78840 ! olefinic compound is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid [Term] id: CHEBI:23324 name: citrullines namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid [Term] id: CHEBI:23336 name: cobalt cation namespace: chebi_ontology subset: 3_STAR synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation property_value: http://purl.obolibrary.org/obo/chebi/formula "Co" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.933" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.93320" xsd:string [Term] id: CHEBI:23354 name: coenzyme namespace: chebi_ontology def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." [] subset: 3_STAR synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC] synonym: "coenzymes" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:23357 name: cofactor namespace: chebi_ontology def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] subset: 3_STAR synonym: "cofactor" EXACT [IUPAC] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Cofactor_(biochemistry) is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23366 name: compatible osmolytes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25728 ! osmolyte [Term] id: CHEBI:23367 name: molecular entity namespace: chebi_ontology def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [fake:2] subset: 3_STAR synonym: "entidad molecular" RELATED [IUPAC] synonym: "entidades moleculares" RELATED [IUPAC] synonym: "entite moleculaire" RELATED [IUPAC] synonym: "molecular entities" RELATED [IUPAC] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC] synonym: "molekulare Entitaet" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity [Term] id: CHEBI:23377 name: copper molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "copper compounds" RELATED [ChEBI] synonym: "copper molecular entities" RELATED [ChEBI] synonym: "copper molecular entity" EXACT [ChEBI] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:28694 ! copper atom [Term] id: CHEBI:23378 name: copper cation namespace: chebi_ontology subset: 3_STAR synonym: "copper cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper cations" RELATED [ChEBI] synonym: "Cu cation" RELATED [UniProt] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:37404 ! elemental copper relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.92960" xsd:string [Term] id: CHEBI:23403 name: coumarins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:38445 ! chromenone [Term] id: CHEBI:23424 name: cyanides namespace: chebi_ontology def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] subset: 3_STAR synonym: "cyanides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_parent_hydride CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:23443 name: cyclic amide namespace: chebi_ontology alt_id: CHEBI:3990 subset: 3_STAR synonym: "cyclic amide" EXACT [ChEBI] synonym: "cyclic amides" RELATED [ChEBI] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:23446 name: cyclic monoterpene ketone namespace: chebi_ontology def: "A cyclic terpene ketone in which the terpene specified is monoterpene." [] subset: 3_STAR synonym: "cyclic monoterpene ketones" RELATED [ChEBI] is_a: CHEBI:25408 ! monoterpene ketone is_a: CHEBI:36130 ! cyclic terpene ketone [Term] id: CHEBI:23447 name: cyclic nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic nucleotides" RELATED [ChEBI] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:23449 name: cyclic peptide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic peptides" RELATED [ChEBI] synonym: "Cyclopeptid" RELATED [ChEBI] synonym: "peptide cyclique" RELATED [IUPAC] synonym: "peptido ciclico" RELATED [IUPAC] synonym: "Zyklopeptid" RELATED [ChEBI] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:23450 name: cyclitol phosphate namespace: chebi_ontology subset: 3_STAR synonym: "cyclitol phosphates" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:23451 name: cyclitol namespace: chebi_ontology def: "A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." [] subset: 3_STAR synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:23482 name: cyclohexanones namespace: chebi_ontology def: "Any alicyclic ketone based on a cyclohexane skeleton and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:23509 name: cysteine derivative namespace: chebi_ontology alt_id: CHEBI:25309 def: "An amino acid derivative resulting from reaction of cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of cysteine by a heteroatom. The definition normally excludes peptides containing cysteine residues." [] subset: 3_STAR synonym: "cysteine derivative" EXACT [ChEBI] synonym: "cysteine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:15356 ! cysteine [Term] id: CHEBI:23521 name: cytidine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "cytidine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:23523 ! cytidine phosphate [Term] id: CHEBI:23523 name: cytidine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "cytidine phosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:23524 name: cytidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:23527 name: cytochalasin B namespace: chebi_ontology def: "An organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments." [] subset: 3_STAR synonym: "(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "cytochalasin B" EXACT [UniProt] synonym: "Phomin" RELATED [ChEBI] xref: AGR:IND605251338 {source="Europe PMC"} xref: AGR:IND605574141 {source="Europe PMC"} xref: CAS:14930-96-2 {source="ChemIDplus"} xref: KEGG:C19954 xref: KNApSAcK:C00011322 xref: LIPID_MAPS_instance:LMPK11000002 {source="LIPID MAPS"} xref: MetaCyc:CPD-20745 xref: PMID:10716458 {source="Europe PMC"} xref: PMID:15869745 {source="Europe PMC"} xref: PMID:22882828 {source="Europe PMC"} xref: PMID:27581081 {source="Europe PMC"} xref: PMID:29050297 {source="Europe PMC"} xref: PMID:33070838 {source="Europe PMC"} xref: PMID:33996522 {source="Europe PMC"} xref: PMID:7327176 {source="Europe PMC"} xref: PMID:7378656 {source="Europe PMC"} xref: PMID:9568120 {source="Europe PMC"} xref: Reaxys:1096210 {source="Reaxys"} xref: Wikipedia:Cytochalasin_B is_a: CHEBI:23528 ! cytochalasin is_a: CHEBI:24995 ! lactam is_a: CHEBI:25000 ! lactone is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:25442 ! mycotoxin relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:70728 ! actin polymerisation inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H37NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GBOGMAARMMDZGR-TYHYBEHESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "479.60780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "479.26717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12\\C=C\\C[C@H](C)CCC[C@@H](O)\\C=C\\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O" xsd:string [Term] id: CHEBI:23528 name: cytochalasin namespace: chebi_ontology subset: 3_STAR synonym: "cytochalasins" RELATED [ChEBI] xref: Wikipedia:Cytochalasin is_a: CHEBI:24897 ! isoindoles [Term] id: CHEBI:23612 name: deoxyadenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxyadenosine phosphates" RELATED [ChEBI] is_a: CHEBI:61297 ! adenyl deoxyribonucleotide [Term] id: CHEBI:23621 name: deoxycytidine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxycytidine phosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23623 name: deoxyglucose namespace: chebi_ontology def: "A deoxyhexose comprising glucose having at least one hydroxy group replaced by hydrogen." [] subset: 3_STAR synonym: "deoxyglucose" EXACT [ChEBI] synonym: "deoxyglucoses" RELATED [ChEBI] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:23625 name: deoxyguanosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxyguanosine phosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23628 name: deoxyhexose namespace: chebi_ontology def: "Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen." [] subset: 3_STAR synonym: "deoxyhexose" EXACT [ChEBI] synonym: "deoxyhexoses" RELATED [ChEBI] is_a: CHEBI:23639 ! deoxy sugar is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:23634 name: deoxyaldopentose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxyaldopentose phosphates" RELATED [ChEBI] synonym: "deoxypentose phosphate" RELATED [ChEBI] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:23636 name: deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:23639 name: deoxy sugar namespace: chebi_ontology def: "Any sugar having a hydroxy group replaced with a hydrogen atom." [] subset: 3_STAR synonym: "deoxy sugars" RELATED [ChEBI] synonym: "deoxysugar" RELATED [ChEBI] synonym: "deoxysugars" RELATED [ChEBI] is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:23643 name: depsipeptide namespace: chebi_ontology def: "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating." [] subset: 3_STAR synonym: "Depsipeptid" RELATED [ChEBI] synonym: "depsipeptides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:23666 name: diamine namespace: chebi_ontology def: "Any polyamine that contains two amino groups." [] subset: 3_STAR synonym: "diamines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:23677 name: diazole namespace: chebi_ontology def: "An azole that is either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." [] subset: 3_STAR synonym: "diazoles" RELATED [ChEBI] is_a: CHEBI:68452 ! azole [Term] id: CHEBI:23690 name: dicarboxylic acid amide namespace: chebi_ontology subset: 3_STAR synonym: "dicarboxylic acid amides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:23697 name: dichlorobenzene namespace: chebi_ontology def: "Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions." [] subset: 3_STAR synonym: "Dichlorbenzol" RELATED [ChEBI] synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "dichlorobenzene" EXACT [ChEBI] synonym: "dichlorobenzenes" RELATED [ChEBI] is_a: CHEBI:23132 ! chlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.96901" xsd:string [Term] id: CHEBI:23778 name: dihydroxybenzoic acid namespace: chebi_ontology def: "Any member of the class of hydroxybenzoic acids carrying two phenolic hydroxy groups on the benzene ring and its derivatives." [] subset: 3_STAR synonym: "dihydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:24676 ! hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:36084 ! dihydroxybenzoate [Term] id: CHEBI:23824 name: diol namespace: chebi_ontology def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." [] subset: 3_STAR synonym: "diols" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Diol is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:23843 name: disaccharide phosphate namespace: chebi_ontology subset: 3_STAR synonym: "disaccharide phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63353 ! disaccharide derivative [Term] id: CHEBI:23853 name: dithiol namespace: chebi_ontology subset: 3_STAR synonym: "dithiols" RELATED [ChEBI] is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:23872 name: dodecyl sulfate namespace: chebi_ontology subset: 3_STAR synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dodecyl sulfate" EXACT [UniProt] xref: Beilstein:1820003 {source="Beilstein"} xref: DrugBank:DB03967 xref: Gmelin:336103 {source="Gmelin"} xref: UM-BBD_compID:c0563 {source="UM-BBD"} is_a: CHEBI:58958 ! organosulfate oxoanion relationship: has_role CHEBI:35703 ! xenobiotic relationship: is_conjugate_base_of CHEBI:45599 ! dodecyl hydrogen sulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H25O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MOTZDAYCYVMXPC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.39050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "265.14790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCOS([O-])(=O)=O" xsd:string [Term] id: CHEBI:23888 name: drug namespace: chebi_ontology def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." [] subset: 3_STAR synonym: "drugs" RELATED [ChEBI] synonym: "medicine" RELATED [ChEBI] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:23905 name: monoatomic anion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:24867 ! monoatomic ion [Term] id: CHEBI:23906 name: monoatomic cation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic cations" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:23924 name: enzyme inhibitor namespace: chebi_ontology def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] subset: 3_STAR synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC] synonym: "enzyme inhibitors" RELATED [ChEBI] synonym: "inhibidor enzimatico" RELATED [ChEBI] synonym: "inhibidores enzimaticos" RELATED [ChEBI] synonym: "inhibiteur enzymatique" RELATED [ChEBI] synonym: "inhibiteurs enzymatiques" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23953 name: erythromycins namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_functional_parent CHEBI:23955 ! erythronolide [Term] id: CHEBI:23955 name: erythronolide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:23981 name: ethanolamines namespace: chebi_ontology subset: 3_STAR synonym: "ethanolamine" RELATED [ChEBI] is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:23982 name: ethanols namespace: chebi_ontology def: "Any primary alcohol based on an ethanol skeleton." [] subset: 3_STAR is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:23990 name: ethyl ester namespace: chebi_ontology alt_id: CHEBI:85056 def: "Any carboxylic ester resulting from the formal condensation of the carboxy group of a carboxylic acid with ethanol." [] subset: 3_STAR synonym: "carboxylic acid ethyl ester" RELATED [ChEBI] synonym: "carboxylic acid ethyl esters" RELATED [ChEBI] synonym: "ethyl carboxylate" RELATED [ChEBI] synonym: "ethyl carboxylates" RELATED [ChEBI] synonym: "ethyl esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:16236 ! ethanol relationship: has_functional_parent CHEBI:33575 ! carboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.02895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC([*])=O" xsd:string [Term] id: CHEBI:23994 name: ethyl methanesulfonate namespace: chebi_ontology def: "A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol." [] subset: 3_STAR synonym: "EMS" RELATED [ChemIDplus] synonym: "ethyl mesylate" RELATED [ChemIDplus] synonym: "ethyl methanesulphonate" RELATED [ChemIDplus] synonym: "methylsulfonic acid ethyl ester" RELATED [ChemIDplus] synonym: "methylsulfonic acid, ethyl ester" RELATED [ChemIDplus] xref: CAS:62-50-0 {source="KEGG COMPOUND"} xref: CAS:62-50-0 {source="ChemIDplus"} xref: CAS:62-50-0 {source="NIST Chemistry WebBook"} xref: KEGG:C19239 xref: PMID:16039156 {source="Europe PMC"} xref: PMID:19797863 {source="Europe PMC"} xref: PMID:20102787 {source="Europe PMC"} xref: PMID:24475756 {source="Europe PMC"} xref: PMID:24524729 {source="Europe PMC"} xref: PMID:24531730 {source="Europe PMC"} xref: PMID:24728647 {source="Europe PMC"} xref: PMID:6936603 {source="Europe PMC"} xref: PMID:7285888 {source="Europe PMC"} xref: Reaxys:773969 {source="Reaxys"} xref: Wikipedia:Ethyl_methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50905 ! teratogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLUBXMRUUVWRLT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.15900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.01942" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOS(C)(=O)=O" xsd:string [Term] id: CHEBI:24018 name: farnesyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "farnesyl phosphates" RELATED [ChEBI] is_a: CHEBI:16460 ! polyprenol phosphate [Term] id: CHEBI:24020 name: fat-soluble vitamin (role) namespace: chebi_ontology def: "Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess." [] subset: 3_STAR synonym: "fat-soluble vitamin" RELATED [ChEBI] synonym: "fat-soluble vitamins" RELATED [ChEBI] synonym: "fettloesliche Vitamine" RELATED [ChEBI] xref: PMID:31838543 {source="Europe PMC"} xref: PMID:32057251 {source="Europe PMC"} xref: PMID:33549284 {source="Europe PMC"} xref: PMID:34045883 {source="Europe PMC"} is_a: CHEBI:33229 ! vitamin (role) [Term] id: CHEBI:24028 name: iron(3+) chelator namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38157 ! iron chelator [Term] id: CHEBI:24031 name: ferulic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24688 ! monohydroxycinnamic acid is_a: CHEBI:33853 ! phenols is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:24060 name: fluoride salt namespace: chebi_ontology subset: 3_STAR synonym: "fluoride salts" RELATED [ChEBI] synonym: "fluorides" RELATED [ChEBI] is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17051 ! fluoride [Term] id: CHEBI:24061 name: fluorine atom namespace: chebi_ontology subset: 3_STAR synonym: "9F" RELATED [IUPAC] synonym: "F" RELATED [IUPAC] synonym: "Fluor" RELATED [ChemIDplus] synonym: "fluor" RELATED [ChEBI] synonym: "fluorine" EXACT IUPAC_NAME [IUPAC] synonym: "fluorine" RELATED [ChEBI] synonym: "fluorum" RELATED [ChEBI] xref: CAS:7782-41-4 {source="ChemIDplus"} xref: WebElements:F is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCKRFDGAMUMZLT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F]" xsd:string [Term] id: CHEBI:24062 name: fluorine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "fluorine compounds" RELATED [ChEBI] synonym: "fluorine molecular entities" RELATED [ChEBI] synonym: "fluorine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24061 ! fluorine atom [Term] id: CHEBI:24079 name: formamides namespace: chebi_ontology def: "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H)." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:24127 name: fungicide namespace: chebi_ontology def: "A substance used to destroy fungal pests." [] subset: 3_STAR synonym: "fungicides" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide is_a: CHEBI:35718 ! antifungal agent [Term] id: CHEBI:24129 name: furans namespace: chebi_ontology def: "Compounds containing at least one furan ring." [] subset: 3_STAR synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:24265 name: gluconate namespace: chebi_ontology subset: 3_STAR synonym: "gluconate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33804 ! gluconates relationship: is_conjugate_base_of CHEBI:24266 ! gluconic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "195.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05048" xsd:string [Term] id: CHEBI:24266 name: gluconic acid namespace: chebi_ontology subset: 3_STAR xref: DrugBank:DB04304 is_a: CHEBI:33752 ! hexonic acid relationship: is_conjugate_acid_of CHEBI:24265 ! gluconate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "195.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05048" xsd:string [Term] id: CHEBI:24268 name: glucooligosaccharide namespace: chebi_ontology def: "An oligosaccharide comprised of glucose residues." [] subset: 3_STAR synonym: "glucooligosaccharides" RELATED [ChEBI] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:24278 name: glucoside namespace: chebi_ontology subset: 3_STAR synonym: "glucosides" RELATED [ChEBI] is_a: CHEBI:35313 ! hexoside [Term] id: CHEBI:24315 name: glutamic acid derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:18237 ! glutamic acid [Term] id: CHEBI:24317 name: L-glutamine derivative namespace: chebi_ontology def: "A proteinogenic amino acid derivative resulting from reaction of L-glutamine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-glutamine by a heteroatom." [] subset: 3_STAR is_a: CHEBI:70813 ! glutamine derivative is_a: CHEBI:83982 ! L-glutamic acid derivative relationship: has_functional_parent CHEBI:18050 ! L-glutamine [Term] id: CHEBI:24318 name: glutamine family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is L-glutamic acid or any of the essential amino acids biosynthesised from it (glutamine, proline and arginine). A closed class." [] subset: 3_STAR synonym: "glutamine family amino acids" RELATED [ChEBI] xref: PMID:20716061 {source="Europe PMC"} is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:24319 name: EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor namespace: chebi_ontology def: "An EC 6.3.* (C-N bond-forming ligase) inhibitor that interferes with the action of glutamate--ammonia ligase (EC 6.3.1.2)." [] subset: 3_STAR synonym: "EC 6.3.1.2 (glutamate--ammonia ligase) inhibitors" RELATED [ChEBI] synonym: "EC 6.3.1.2 inhibitor" RELATED [ChEBI] synonym: "EC 6.3.1.2 inhibitors" RELATED [ChEBI] synonym: "glutamate--ammonia ligase (EC 6.3.1.2) inhibitor" RELATED [ChEBI] synonym: "glutamate--ammonia ligase (EC 6.3.1.2) inhibitors" RELATED [ChEBI] synonym: "glutamate--ammonia ligase inhibitor" RELATED [ChEBI] synonym: "glutamate--ammonia ligase inhibitors" RELATED [ChEBI] synonym: "glutamine synthetase inhibitor" RELATED [ChEBI] synonym: "glutamine synthetase inhibitors" RELATED [ChEBI] synonym: "glutamylhydroxamic synthetase inhibitor" RELATED [ChEBI] synonym: "glutamylhydroxamic synthetase inhibitors" RELATED [ChEBI] synonym: "L-glutamate:ammonia ligase (ADP-forming) inhibitor" RELATED [ChEBI] synonym: "L-glutamate:ammonia ligase (ADP-forming) inhibitors" RELATED [ChEBI] synonym: "L-glutamine synthetase inhibitor" RELATED [ChEBI] synonym: "L-glutamine synthetase inhibitors" RELATED [ChEBI] xref: Wikipedia:Glutamine_synthetase is_a: CHEBI:76823 ! EC 6.3.1.* (acid-ammonia/amine ligase) inhibitor [Term] id: CHEBI:24329 name: glutarate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of glutaric acid." [] subset: 3_STAR synonym: "glutarate anion" RELATED [ChEBI] synonym: "glutarates" RELATED [ChEBI] synonym: "glutaric acid anion" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17859 ! glutaric acid [Term] id: CHEBI:24333 name: glutaryl-CoAs namespace: chebi_ontology def: "Any omega-carboxyacyl-CoA in which the acyl group specified is glutaryl or its substituted derivative." [] subset: 3_STAR synonym: "glutaryl-CoAs" EXACT [ChEBI] is_a: CHEBI:37555 ! omega-carboxyacyl-CoA relationship: has_functional_parent CHEBI:17859 ! glutaric acid [Term] id: CHEBI:24337 name: glutathione derivative namespace: chebi_ontology def: "Any organonitrogen compound derived from the Glu-Cys-Gly tripeptide glutathione." [] subset: 3_STAR synonym: "glutathione derivatives" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:16856 ! glutathione [Term] id: CHEBI:24346 name: phosphoglyceric acid namespace: chebi_ontology alt_id: CHEBI:67038 def: "An aldonic acid phosphate where the aldonic acid component is glyceric acid." [] subset: 3_STAR synonym: "glyceric acid phosphate" RELATED [ChEBI] synonym: "glyceric acid phosphates" RELATED [ChEBI] synonym: "glycerophosphate" RELATED [ChEBI] is_a: CHEBI:22300 ! aldonic acid phosphate relationship: is_conjugate_acid_of CHEBI:61304 ! phosphoglycerate [Term] id: CHEBI:24347 name: glycerates namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33763 ! trionate [Term] id: CHEBI:24360 name: glycerophosphoglycerols namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:24396 name: glycopeptide namespace: chebi_ontology alt_id: CHEBI:24395 alt_id: CHEBI:5478 def: "Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide." [] subset: 3_STAR synonym: "glycopeptides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:16670 ! peptide is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:24397 name: glycophospholipid namespace: chebi_ontology def: "Any phospholipid that contain both phosphate and carbohydrate as integral structural components." [] subset: 3_STAR synonym: "a glycophospholipid" RELATED [UniProt] synonym: "glycophospholipid" EXACT [ChEBI] synonym: "glycophospholipids" RELATED [ChEBI] synonym: "phosphoglycolipids" RELATED [ChEBI] is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:24400 name: glycoside namespace: chebi_ontology def: "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] subset: 3_STAR synonym: "glycosides" EXACT IUPAC_NAME [IUPAC] synonym: "glycosides" RELATED [ChEBI] synonym: "O-glycoside" RELATED [ChEBI] synonym: "O-glycosides" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:24402 name: glycosphingolipid namespace: chebi_ontology alt_id: CHEBI:5498 def: "A glycosphingolipid is a glycolipid that is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid." [] subset: 3_STAR synonym: "glycosphingolipids" RELATED [ChEBI] xref: PMID:18845618 {source="Europe PMC"} xref: PMID:19303901 {source="Europe PMC"} xref: PMID:26954668 {source="Europe PMC"} xref: PMID:26976737 {source="Europe PMC"} xref: PMID:27253729 {source="Europe PMC"} xref: PMID:27325407 {source="Europe PMC"} xref: Wikipedia:Glycosphingolipid is_a: CHEBI:26739 ! sphingolipid is_a: CHEBI:33563 ! glycolipid [Term] id: CHEBI:24405 name: glycosylglucose namespace: chebi_ontology subset: 3_STAR synonym: "glycosylglucoses" RELATED [ChEBI] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24407 name: glycosyl glycoside namespace: chebi_ontology def: "Any disaccharide in which the two monosaccharide components are connected by a glycosidic linkage between their anomeric centres." [] subset: 3_STAR synonym: "glycosyl glycoside" EXACT [ChEBI] synonym: "glycosyl glycosides" RELATED [ChEBI] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24431 name: chemical entity namespace: chebi_ontology def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." [] subset: 3_STAR synonym: "chemical entity" EXACT [UniProt] is_a: BFO:0000030 ! object [Term] id: CHEBI:24432 name: biological role namespace: chebi_ontology def: "A role played by the molecular entity or part thereof within a biological context." [] subset: 3_STAR synonym: "biological function" RELATED [ChEBI] is_a: BFO:0000023 ! role is_a: CHEBI:50906 ! role [Term] id: CHEBI:24433 name: group namespace: chebi_ontology def: "A defined linked collection of atoms or a single atom within a molecular entity." [] subset: 3_STAR synonym: "group" EXACT IUPAC_NAME [IUPAC] synonym: "groupe" RELATED [IUPAC] synonym: "grupo" RELATED [IUPAC] synonym: "grupos" RELATED [IUPAC] synonym: "Gruppe" RELATED [ChEBI] synonym: "Rest" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity relationship: has_part CHEBI:33250 ! atom [Term] id: CHEBI:24436 name: guanidines namespace: chebi_ontology def: "Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:24471 name: halogen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "halogen compounds" RELATED [ChEBI] synonym: "halogen molecular entities" RELATED [ChEBI] synonym: "halogen molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:24473 ! halogen [Term] id: CHEBI:24473 name: halogen namespace: chebi_ontology subset: 3_STAR synonym: "group 17 elements" RELATED [ChEBI] synonym: "group VII elements" RELATED [ChEBI] synonym: "halogen" EXACT IUPAC_NAME [IUPAC] synonym: "Halogene" RELATED [ChEBI] synonym: "halogene" RELATED [ChEBI] synonym: "halogenes" RELATED [ChEBI] synonym: "halogeno" RELATED [ChEBI] synonym: "halogenos" RELATED [ChEBI] synonym: "halogens" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:2450 name: aculeacin A namespace: chebi_ontology def: "A lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity." [] subset: 3_STAR synonym: "Aculeacin A" EXACT [KEGG_COMPOUND] synonym: "aculeacin A" EXACT [IUBMB] synonym: "Aculeacins" RELATED [ChemIDplus] xref: CAS:58814-86-1 {source="ChemIDplus"} xref: CAS:58814-86-1 {source="KEGG COMPOUND"} xref: KEGG:C01776 xref: KNApSAcK:C00016077 xref: MetaCyc:CPD-13365 xref: PMID:324959 {source="Europe PMC"} xref: PMID:324960 {source="Europe PMC"} xref: PMID:3325782 {source="Europe PMC"} xref: PMID:7042670 {source="Europe PMC"} xref: PMID:7042671 {source="Europe PMC"} xref: PMID:7425782 {source="Europe PMC"} xref: Reaxys:26317172 {source="Reaxys"} is_a: CHEBI:24533 ! heterodetic cyclic peptide is_a: CHEBI:46895 ! lipopeptide relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:76956 ! Aspergillus metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C51H82N8O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBCLKBXYZRAXNA-PDIPHZEPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1079.256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1078.57979" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O" xsd:string [Term] id: CHEBI:24527 name: herbicide namespace: chebi_ontology def: "A substance used to destroy plant pests." [] subset: 3_STAR synonym: "herbicides" RELATED [ChEBI] synonym: "Herbizid" RELATED [ChEBI] synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI] synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI] synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI] xref: Wikipedia:Herbicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24531 name: heterocyclic antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24532 ! organic heterocyclic compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:24532 name: organic heterocyclic compound namespace: chebi_ontology def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." [] subset: 3_STAR synonym: "organic heterocycle" RELATED [ChEBI] synonym: "organic heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33832 ! organic cyclic compound is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:24533 name: heterodetic cyclic peptide namespace: chebi_ontology def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." [] subset: 3_STAR synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC] synonym: "heterodetic cyclic peptides" RELATED [ChEBI] synonym: "peptide cyclique heterodetique" RELATED [IUPAC] synonym: "peptido ciclico heterodetico" RELATED [IUPAC] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24580 name: hexenoic acid namespace: chebi_ontology def: "A C6, medium-chain fatty acid carrying a double bond at any position along the main chain." [] subset: 3_STAR synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexenoic acids" RELATED [ChEBI] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.143" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.06808" xsd:string [Term] id: CHEBI:24583 name: hexitol namespace: chebi_ontology subset: 3_STAR synonym: "hexitol" EXACT [ChEBI] synonym: "hexitols" RELATED [ChEBI] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:24599 name: histidine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of histidine at the amino group or the carboxy group, or from the replacement of any hydrogen of histidine by a heteroatom. The definition normally excludes peptides containing alanine residues." [] subset: 3_STAR synonym: "histidine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:27570 ! histidine relationship: is_conjugate_acid_of CHEBI:66998 ! histidinate derivative [Term] id: CHEBI:24610 name: homocysteines namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid [Term] id: CHEBI:24613 name: homodetic cyclic peptide namespace: chebi_ontology def: "A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages." [] subset: 3_STAR synonym: "homodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC] synonym: "homodetic cyclic peptides" RELATED [ChEBI] synonym: "peptide cyclique homodetique" RELATED [IUPAC] synonym: "peptido ciclico homodetico" RELATED [IUPAC] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24621 name: hormone namespace: chebi_ontology def: "Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds." [] subset: 3_STAR synonym: "endocrine" RELATED [ChEBI] synonym: "hormones" RELATED [ChEBI] is_a: CHEBI:33280 ! molecular messenger is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:24632 name: hydrocarbon namespace: chebi_ontology def: "A compound consisting of carbon and hydrogen only." [] subset: 3_STAR synonym: "hidrocarburo" RELATED [IUPAC] synonym: "hidrocarburos" RELATED [IUPAC] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbure" RELATED [IUPAC] synonym: "Kohlenwasserstoff" RELATED [ChEBI] synonym: "Kohlenwasserstoffe" RELATED [ChEBI] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:24648 name: hydroxamic acid anion namespace: chebi_ontology def: "An oxoanion resulting from the removal of a proton from the hydroxy group of any hydroxamic acid." [] subset: 3_STAR synonym: "hydroxamate" RELATED [ChEBI] synonym: "hydroxamates" RELATED [ChEBI] synonym: "hydroxamic acid anions" RELATED [ChEBI] synonym: "hydroxamic anion" RELATED [ChEBI] synonym: "hydroxamic anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion relationship: is_conjugate_base_of CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:24650 name: hydroxamic acid namespace: chebi_ontology def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." [] subset: 3_STAR synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxamic acids" RELATED [ChEBI] synonym: "N-hydroxy amide" RELATED [ChEBI] synonym: "N-hydroxy amides" RELATED [ChEBI] synonym: "N-hydroxy-amide" RELATED [ChEBI] synonym: "N-hydroxy-amides" RELATED [ChEBI] synonym: "N-hydroxyamide" RELATED [ChEBI] synonym: "N-hydroxyamides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide relationship: is_conjugate_acid_of CHEBI:24648 ! hydroxamic acid anion [Term] id: CHEBI:24651 name: hydroxides namespace: chebi_ontology def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." [] subset: 3_STAR is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:43176 ! hydroxy group [Term] id: CHEBI:24654 name: hydroxy fatty acid namespace: chebi_ontology def: "Any fatty acid carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxy fatty acids" RELATED [LIPID_MAPS] xref: LIPID_MAPS_class:LMFA0105 {source="LIPID MAPS"} xref: PMID:18296335 {source="Europe PMC"} xref: PMID:6419288 {source="Europe PMC"} xref: PMID:8274032 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:59835 ! hydroxy fatty acid anion [Term] id: CHEBI:24669 name: hydroxy carboxylic acid namespace: chebi_ontology def: "Any carboxylic acid with at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy carboxylic acids" RELATED [ChEBI] synonym: "hydroxycarboxylic acid" RELATED [ChEBI] synonym: "hydroxycarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:24675 name: hydroxybenzoate namespace: chebi_ontology def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:24676 ! hydroxybenzoic acid [Term] id: CHEBI:24676 name: hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:50778 def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." [] subset: 3_STAR synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:24675 ! hydroxybenzoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.121" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string [Term] id: CHEBI:2468 name: secondary alpha-hydroxy ketone namespace: chebi_ontology def: "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing one hydrogen and one organyl group. Secondary alpha-hydroxy ketones are also known as acyloins, and are formally derived from reductive coupling of two carboxylic acid groups." [] subset: 3_STAR synonym: "acyloin" RELATED [ChEBI] synonym: "acyloins" RELATED [ChEBI] synonym: "secondary alpha-hydroxy ketones" RELATED [ChEBI] synonym: "secondary alpha-hydroxy-ketone" RELATED [ChEBI] synonym: "secondary alpha-hydroxy-ketones" RELATED [ChEBI] synonym: "secondary alpha-hydroxyketone" RELATED [ChEBI] synonym: "secondary alpha-hydroxyketones" RELATED [ChEBI] xref: Wikipedia:Acyloin is_a: CHEBI:139588 ! alpha-hydroxy ketone is_a: CHEBI:35681 ! secondary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.036" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=O)*)(O)([H])*" xsd:string [Term] id: CHEBI:24688 name: monohydroxycinnamic acid namespace: chebi_ontology subset: 3_STAR synonym: "monohydroxycinnamic acids" RELATED [ChEBI] is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:24689 name: hydroxycinnamic acid namespace: chebi_ontology def: "Any member of the class of cinnamic acids carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxycinnamic acids" RELATED [ChEBI] is_a: CHEBI:23252 ! cinnamic acids [Term] id: CHEBI:24709 name: hydroxylamines namespace: chebi_ontology def: "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives." [] subset: 3_STAR is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:24712 name: hydroxymethyl group namespace: chebi_ontology subset: 3_STAR synonym: "-CH2-OH" RELATED [IUPAC] synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC] synonym: "serine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:17790 ! methanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.03392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.01839" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)O" xsd:string [Term] id: CHEBI:24727 name: hydroxynaphthalene namespace: chebi_ontology def: "Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups." [] subset: 3_STAR is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:24745 name: hydroxypyridine namespace: chebi_ontology def: "Any member of the class of pyridines with at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxypyridines" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:74818 ! heteroaryl hydroxy compound [Term] id: CHEBI:24753 name: hygromycin namespace: chebi_ontology subset: 3_STAR synonym: "hygromycins" RELATED [ChEBI] is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24757 name: hypochlorous acid namespace: chebi_ontology def: "A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water." [] subset: 3_STAR synonym: "[ClOH]" RELATED [IUPAC] synonym: "Chlor(I)-saeure" RELATED [ChEBI] synonym: "chloranol" EXACT IUPAC_NAME [IUPAC] synonym: "HClO" RELATED [IUPAC] synonym: "HOCl" RELATED [IUPAC] synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC] synonym: "hypochloric acid" RELATED [ChEBI] synonym: "hypochlorige Saeure" RELATED [ChEBI] synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC] synonym: "hypochlorous acid" EXACT [UniProt] xref: CAS:7790-92-3 {source="NIST Chemistry WebBook"} xref: CAS:7790-92-3 {source="ChemIDplus"} xref: Gmelin:688 {source="Gmelin"} xref: PMID:11640916 {source="Europe PMC"} xref: PMID:12079432 {source="Europe PMC"} xref: PMID:12215218 {source="Europe PMC"} xref: PMID:15589368 {source="Europe PMC"} xref: PMID:7487057 {source="Europe PMC"} xref: PMID:8072005 {source="Europe PMC"} is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33426 ! chlorine oxoacid relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:76797 ! EC 2.5.1.18 (glutathione transferase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:29222 ! hypochlorite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClHO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO/c1-2/h2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QWPPOHNGKGFGJK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "52.46004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "51.97159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCl" xsd:string [Term] id: CHEBI:24780 name: imidazoles namespace: chebi_ontology def: "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton." [] subset: 3_STAR is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:24782 name: imide namespace: chebi_ontology subset: 3_STAR synonym: "imide" EXACT [ChEBI] synonym: "imides" RELATED [ChEBI] is_a: CHEBI:33257 ! secondary amide [Term] id: CHEBI:24789 name: indanones namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:24828 name: indoles namespace: chebi_ontology def: "Any compound containing an indole skeleton." [] subset: 3_STAR is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24829 name: indolones namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24833 name: oxoacid namespace: chebi_ontology def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] subset: 3_STAR synonym: "oxacids" RELATED [ChEBI] synonym: "oxiacids" RELATED [ChEBI] synonym: "oxo acid" RELATED [ChEBI] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC] synonym: "oxy-acids" RELATED [ChEBI] synonym: "oxyacids" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides relationship: has_role CHEBI:39141 ! Bronsted acid [Term] id: CHEBI:24834 name: inorganic anion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:24835 name: inorganic molecular entity namespace: chebi_ontology def: "A molecular entity that contains no carbon." [] subset: 3_STAR synonym: "anorganische Verbindungen" RELATED [ChEBI] synonym: "inorganic compounds" RELATED [ChEBI] synonym: "inorganic entity" RELATED [ChEBI] synonym: "inorganic molecular entities" RELATED [ChEBI] synonym: "inorganics" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:24836 name: inorganic oxide namespace: chebi_ontology subset: 3_STAR synonym: "inorganic oxides" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:24837 name: inorganic peroxide namespace: chebi_ontology def: "Compounds of structure ROOR' in which R and R' are inorganic groups." [] subset: 3_STAR synonym: "inorganic peroxide" EXACT [ChEBI] synonym: "inorganic peroxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:25940 ! peroxides [Term] id: CHEBI:24839 name: inorganic salt namespace: chebi_ontology subset: 3_STAR synonym: "anorganisches Salz" RELATED [ChEBI] synonym: "inorganic salts" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24844 name: inosines namespace: chebi_ontology def: "Any purine ribonucleoside that is a derivative of inosine." [] subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:24846 name: inositol phosphate namespace: chebi_ontology subset: 3_STAR synonym: "inositol phosphates" RELATED [ChEBI] is_a: CHEBI:23450 ! cyclitol phosphate relationship: is_conjugate_acid_of CHEBI:76301 ! inositol phosphate oxoanion [Term] id: CHEBI:24848 name: inositol namespace: chebi_ontology def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] subset: 3_STAR synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI] synonym: "inositol" EXACT [IUBMB] synonym: "inositols" EXACT IUPAC_NAME [IUPAC] synonym: "inositols" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:37206 ! hexol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1C(O)C(O)C(O)C(O)C1O" xsd:string [Term] id: CHEBI:24852 name: insecticide namespace: chebi_ontology def: "Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects." [] subset: 3_STAR synonym: "insecticides" RELATED [ChEBI] xref: Wikipedia:Insecticide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24853 name: intercalator namespace: chebi_ontology def: "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages." [] subset: 3_STAR synonym: "agente intercalante" RELATED [ChEBI] synonym: "intercalating agent" RELATED [ChEBI] synonym: "intercalating agents" RELATED [ChEBI] synonym: "intercalating ligands" RELATED [ChEBI] synonym: "intercalators" RELATED [ChEBI] is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:24859 name: iodine atom namespace: chebi_ontology def: "Chemical element with atomic number 53." [] subset: 3_STAR synonym: "53I" RELATED [IUPAC] synonym: "I" RELATED [ChEBI] synonym: "Iod" RELATED [ChEBI] synonym: "iode" RELATED [ChEBI] synonym: "iodine" EXACT IUPAC_NAME [IUPAC] synonym: "iodine" RELATED [ChEBI] synonym: "iodium" RELATED [ChEBI] synonym: "J" RELATED [ChEBI] synonym: "Jod" RELATED [ChEBI] synonym: "yodo" RELATED [ChEBI] xref: WebElements:I is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCYVEMRRCGMTRW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[I]" xsd:string [Term] id: CHEBI:24860 name: iodine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iodine compounds" RELATED [ChEBI] synonym: "iodine molecular entities" RELATED [ChEBI] synonym: "iodine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24859 ! iodine atom [Term] id: CHEBI:24866 name: salt namespace: chebi_ontology def: "A salt is an assembly of cations and anions." [] subset: 3_STAR synonym: "ionic compound" RELATED [ChEBI] synonym: "ionic compounds" RELATED [ChEBI] synonym: "sal" RELATED [ChEBI] synonym: "sales" RELATED [ChEBI] synonym: "salt" EXACT IUPAC_NAME [IUPAC] synonym: "salts" RELATED [ChEBI] synonym: "Salz" RELATED [ChEBI] synonym: "Salze" RELATED [ChEBI] synonym: "sel" RELATED [ChEBI] synonym: "sels" RELATED [ChEBI] is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:22563 ! anion relationship: has_part CHEBI:36916 ! cation [Term] id: CHEBI:24867 name: monoatomic ion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:24868 name: organic salt namespace: chebi_ontology subset: 3_STAR synonym: "organic salts" RELATED [ChEBI] synonym: "organisches Salz" RELATED [ChEBI] is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24869 name: ionophore namespace: chebi_ontology def: "A compound which can carry specific ions through membranes of cells or organelles." [] subset: 3_STAR synonym: "ionophore" EXACT IUPAC_NAME [IUPAC] synonym: "ionophores" RELATED [ChEBI] xref: Wikipedia:Ionophore is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:24870 name: ion namespace: chebi_ontology def: "A molecular entity having a net electric charge." [] subset: 3_STAR synonym: "Ion" EXACT [ChEBI] synonym: "ion" EXACT IUPAC_NAME [IUPAC] synonym: "ion" EXACT [ChEBI] synonym: "Ionen" RELATED [ChEBI] synonym: "iones" RELATED [ChEBI] synonym: "ions" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:24873 name: iron molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iron compounds" RELATED [ChEBI] synonym: "iron molecular entities" RELATED [ChEBI] synonym: "iron molecular entity" EXACT [ChEBI] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:18248 ! iron atom [Term] id: CHEBI:24874 name: iron ionophore namespace: chebi_ontology def: "Any ionophore capable of transportation of iron ions across membranes." [] subset: 3_STAR synonym: "iron ionophores" RELATED [ChEBI] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:24875 name: iron cation namespace: chebi_ontology subset: 3_STAR synonym: "Fe cation" RELATED [UniProt] synonym: "iron cation" EXACT IUPAC_NAME [IUPAC] synonym: "iron cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:82663 ! elemental iron relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.845" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93494" xsd:string [Term] id: CHEBI:24897 name: isoindoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24898 name: isoleucine namespace: chebi_ontology def: "A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration." [] subset: 3_STAR synonym: "Hile" RELATED [IUPAC] synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC] xref: Beilstein:1721790 {source="Beilstein"} xref: CAS:443-79-8 {source="NIST Chemistry WebBook"} xref: CAS:443-79-8 {source="ChemIDplus"} xref: PMID:17190852 {source="Europe PMC"} xref: Reaxys:1721790 {source="Reaxys"} is_a: CHEBI:38264 ! 2-amino-3-methylpentanoic acid relationship: has_part CHEBI:45557 ! sec-butyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32612 ! isoleucinate relationship: is_conjugate_base_of CHEBI:32613 ! isoleucinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.175" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string [Term] id: CHEBI:24909 name: hydrocarbyladenosine namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22260 ! adenosines [Term] id: CHEBI:24913 name: isoprenoid namespace: chebi_ontology def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] subset: 3_STAR synonym: "isoprenoid" EXACT [ChEBI] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC] synonym: "isoprenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR01 {source="LIPID MAPS"} xref: PMID:12769708 {source="Europe PMC"} xref: PMID:19219049 {source="Europe PMC"} is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:24960 name: ketoaldehyde namespace: chebi_ontology alt_id: CHEBI:6124 def: "Any compound that has an aldehydic and ketonic group in the same molecule." [] subset: 3_STAR synonym: "ketoaldehydes" RELATED [ChEBI] xref: KEGG:C01928 is_a: CHEBI:17087 ! ketone is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:24970 name: ketohexose bisphosphate namespace: chebi_ontology subset: 3_STAR synonym: "ketohexose bisphosphate" EXACT [ChEBI] synonym: "ketohexose bisphosphates" RELATED [ChEBI] is_a: CHEBI:24972 ! ketohexose phosphate [Term] id: CHEBI:24972 name: ketohexose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "ketohexose phosphate" EXACT [ChEBI] synonym: "ketohexose phosphates" RELATED [ChEBI] is_a: CHEBI:35132 ! ketose phosphate is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:24973 name: ketohexose namespace: chebi_ontology def: "Any hexose containing a single ketone group." [] subset: 3_STAR synonym: "ketohexose" EXACT [ChEBI] synonym: "ketohexoses" RELATED [ChEBI] is_a: CHEBI:18133 ! hexose is_a: CHEBI:24978 ! ketose [Term] id: CHEBI:24978 name: ketose namespace: chebi_ontology alt_id: CHEBI:6131 def: "Ketonic parent sugars (polyhydroxy ketones H[CH(OH)]nC(=O)[CH(OH)]mH) and their intramolecular hemiketals." [] subset: 3_STAR synonym: "ketose" EXACT [ChEBI] synonym: "ketoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:24982 name: ketotriose namespace: chebi_ontology def: "Any ketone-containing triose." [] subset: 3_STAR synonym: "ketotriose" EXACT [ChEBI] synonym: "ketotrioses" RELATED [ChEBI] is_a: CHEBI:24978 ! ketose is_a: CHEBI:27137 ! triose [Term] id: CHEBI:24995 name: lactam namespace: chebi_ontology def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "lactam" EXACT [IUPAC] synonym: "lactams" EXACT IUPAC_NAME [IUPAC] synonym: "lactams" RELATED [ChEBI] synonym: "Laktam" RELATED [ChEBI] synonym: "Laktame" RELATED [ChEBI] is_a: CHEBI:23443 ! cyclic amide is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25000 name: lactone namespace: chebi_ontology def: "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "Lacton" RELATED [ChEBI] synonym: "lactona" RELATED [IUPAC] synonym: "lactonas" RELATED [IUPAC] synonym: "lactone" EXACT IUPAC_NAME [IUPAC] synonym: "lactones" EXACT IUPAC_NAME [IUPAC] synonym: "Lakton" RELATED [ChEBI] synonym: "Laktone" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:25016 name: lead atom namespace: chebi_ontology subset: 3_STAR synonym: "82Pb" RELATED [IUPAC] synonym: "Blei" RELATED [ChEBI] synonym: "lead" EXACT IUPAC_NAME [IUPAC] synonym: "lead" RELATED [ChEBI] synonym: "Pb" RELATED [IUPAC] synonym: "plomb" RELATED [ChEBI] synonym: "plomo" RELATED [ChEBI] synonym: "plumbum" RELATED [IUPAC] xref: KEGG:C06696 xref: WebElements:Pb is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WABPQHHGFIMREM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "207.20000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "207.97665" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Pb]" xsd:string [Term] id: CHEBI:25017 name: leucine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group." [] subset: 3_STAR synonym: "(+-)-Leucine" RELATED [ChemIDplus] synonym: "(RS)-Leucine" RELATED [ChemIDplus] synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC] synonym: "DL-Leucine" RELATED [ChemIDplus] synonym: "Hleu" RELATED [IUPAC] synonym: "L" RELATED [ChEBI] synonym: "Leu" RELATED [ChEBI] synonym: "Leucin" RELATED [ChEBI] synonym: "leucine" EXACT IUPAC_NAME [IUPAC] synonym: "Leuzin" RELATED [ChEBI] xref: Beilstein:636005 {source="Beilstein"} xref: CAS:328-39-2 {source="ChemIDplus"} xref: CAS:328-39-2 {source="NIST Chemistry WebBook"} xref: Gmelin:50203 {source="Gmelin"} xref: KEGG:C16439 xref: LIPID_MAPS_instance:LMFA01100048 {source="LIPID MAPS"} xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:636005 {source="Reaxys"} xref: Wikipedia:Leucine is_a: CHEBI:22918 ! branched-chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30356 ! isobutyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32627 ! leucinate relationship: is_conjugate_base_of CHEBI:32628 ! leucinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.17296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(N)C(O)=O" xsd:string [Term] id: CHEBI:25036 name: lignan namespace: chebi_ontology alt_id: CHEBI:25035 def: "Any phenylpropanoid derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an \"e\"." [] subset: 3_STAR synonym: "lignan" EXACT [ChEBI] synonym: "lignans" RELATED [ChEBI] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:25094 name: lysine namespace: chebi_ontology def: "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6." [] subset: 3_STAR synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI] synonym: "K" RELATED [ChEBI] synonym: "LYS" RELATED [ChEBI] synonym: "Lysin" RELATED [ChEBI] synonym: "lysine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1616991 {source="Beilstein"} xref: CAS:70-54-2 {source="NIST Chemistry WebBook"} xref: CAS:70-54-2 {source="ChemIDplus"} xref: Gmelin:279284 {source="Gmelin"} xref: KEGG:C16440 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1616991 {source="Reaxys"} xref: Wikipedia:Lysine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: has_part CHEBI:50339 ! 4-aminobutyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32563 ! lysinate relationship: is_conjugate_base_of CHEBI:32564 ! lysinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:25095 name: L-lysine derivative namespace: chebi_ontology def: "A proteinogenic amino acid derivative resulting from reaction of L-lysine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-lysine by a heteroatom." [] subset: 3_STAR synonym: "L-lysine derivatives" RELATED [ChEBI] is_a: CHEBI:53079 ! lysine derivative is_a: CHEBI:83811 ! proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:18019 ! L-lysine [Term] id: CHEBI:25105 name: macrolide antibiotic namespace: chebi_ontology def: "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity." [] subset: 3_STAR synonym: "macrolide antibiotics" RELATED [ChEBI] synonym: "Makrolidantibiotika" RELATED [ChEBI] is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25106 name: macrolide namespace: chebi_ontology def: "A macrocyclic lactone with a ring of twelve or more members derived from a polyketide." [] subset: 3_STAR synonym: "macrolide" EXACT [ChEBI] synonym: "macrolides" EXACT IUPAC_NAME [IUPAC] synonym: "macrolides" RELATED [ChEBI] synonym: "Makrolid" RELATED [ChEBI] xref: Wikipedia:Macrolide is_a: CHEBI:26188 ! polyketide is_a: CHEBI:63944 ! macrocyclic lactone [Term] id: CHEBI:25107 name: magnesium atom namespace: chebi_ontology subset: 3_STAR synonym: "12Mg" RELATED [IUPAC] synonym: "magnesio" RELATED [ChEBI] synonym: "Magnesium" RELATED [ChEBI] synonym: "magnesium" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium" RELATED [ChEBI] synonym: "Mg" RELATED [IUPAC] synonym: "Mg" RELATED [UniProt] xref: CAS:7439-95-4 {source="ChemIDplus"} xref: DrugBank:DB01378 xref: Gmelin:16207 {source="Gmelin"} xref: KEGG:C00305 xref: WebElements:Mg is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FYYHWMGAXLPEAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "24.30500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "23.98504" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg]" xsd:string [Term] id: CHEBI:25108 name: magnesium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "magnesium compounds" RELATED [ChEBI] synonym: "magnesium molecular entities" RELATED [ChEBI] synonym: "magnesium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:25107 ! magnesium atom [Term] id: CHEBI:25136 name: malonyl-CoAs namespace: chebi_ontology def: "Any short-chain fatty acyl-CoA in which the the fatty acid specified is malonic acid or its derivatives." [] subset: 3_STAR is_a: CHEBI:17984 ! acyl-CoA [Term] id: CHEBI:25154 name: manganese molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "manganese compounds" RELATED [ChEBI] synonym: "manganese molecular entities" RELATED [ChEBI] synonym: "manganese molecular entity" EXACT [ChEBI] is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:18291 ! manganese atom [Term] id: CHEBI:25155 name: manganese cation namespace: chebi_ontology subset: 3_STAR synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC] synonym: "manganese cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35115 ! elemental manganese property_value: http://purl.obolibrary.org/obo/chebi/formula "Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.93805" xsd:string [Term] id: CHEBI:25168 name: mannosylinositol phosphorylceramide namespace: chebi_ontology def: "A class of complex phosphoglycosphingolipids with a mannose-inositol-P head group. As with other ceramide derivatives, substituents R(1) and R(2) vary with different sphingoid bases and fatty acyl moieties." [] subset: 3_STAR synonym: "mannosylinositol phosphorylceramides" RELATED [ChEBI] xref: PMID:7957179 {source="Europe PMC"} is_a: CHEBI:26057 ! phosphoglycosphingolipid is_a: CHEBI:60245 ! inositol phosphoceramide relationship: is_conjugate_acid_of CHEBI:64997 ! mannosylinositol phosphorylceramide(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H28NO16PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "521.365" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "521.11457" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:25174 name: mannooligosaccharide namespace: chebi_ontology def: "An oligosaccharide comprised of mannose residues." [] subset: 3_STAR synonym: "mannooligosaccharides" RELATED [ChEBI] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:25189 name: 1,4-dimercaptobutane-2,3-diol namespace: chebi_ontology def: "A glycol that is butane-2,3-diol in which a hydrogen from each of the methyl groups is replaced by a thiol group." [] subset: 3_STAR synonym: "1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus] synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus] synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8141671 {source="Beilstein"} xref: CAS:7634-42-6 {source="ChemIDplus"} is_a: CHEBI:13643 ! glycol is_a: CHEBI:22944 ! butanediols is_a: CHEBI:29256 ! thiol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHJLVAABSRFDPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.25300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.01222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CS)C(O)CS" xsd:string [Term] id: CHEBI:25195 name: mercury atom namespace: chebi_ontology subset: 3_STAR synonym: "80Hg" RELATED [IUPAC] synonym: "azogue" RELATED [ChEBI] synonym: "Hg" RELATED [IUPAC] synonym: "hydrargyrum" RELATED [IUPAC] synonym: "liquid silver" RELATED [ChemIDplus] synonym: "mercure" RELATED [ChemIDplus] synonym: "mercurio" RELATED [ChEBI] synonym: "mercury" EXACT IUPAC_NAME [IUPAC] synonym: "mercury" RELATED [ChEBI] synonym: "Quecksilber" RELATED [ChemIDplus] synonym: "quicksilver" RELATED [ChemIDplus] xref: CAS:7439-97-6 {source="ChemIDplus"} xref: WebElements:Hg is_a: CHEBI:33340 ! zinc group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Hg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Hg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSHDDOUJBYECFT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.59000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.97064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Hg]" xsd:string [Term] id: CHEBI:25196 name: mercury molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "mercury compounds" RELATED [ChEBI] synonym: "mercury molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:25195 ! mercury atom [Term] id: CHEBI:25197 name: mercury cation namespace: chebi_ontology subset: 3_STAR synonym: "mercury cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35113 ! elemental mercury [Term] id: CHEBI:25212 name: metabolite namespace: chebi_ontology alt_id: CHEBI:26619 alt_id: CHEBI:35220 def: "Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites." [] subset: 3_STAR synonym: "metabolite" EXACT IUPAC_NAME [IUPAC] synonym: "metabolites" RELATED [ChEBI] synonym: "primary metabolites" RELATED [ChEBI] synonym: "secondary metabolites" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:25213 name: metal cation namespace: chebi_ontology subset: 3_STAR synonym: "a metal cation" RELATED [UniProt] synonym: "metal cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:25216 name: metalloporphyrin namespace: chebi_ontology subset: 3_STAR synonym: "metalloporphyrins" RELATED [ChEBI] synonym: "metaloporphyrins" RELATED [ChEBI] is_a: CHEBI:26214 ! porphyrins is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33909 ! metallotetrapyrrole [Term] id: CHEBI:25223 name: methanesulfonate ester namespace: chebi_ontology def: "An organosulfonic ester resulting from the formal condensation of methanesulfonic acid with the hydroxy group of an alcohol, phenol, heteroarenol, or enol." [] subset: 3_STAR synonym: "mesylate ester" RELATED [ChEBI] synonym: "mesylate esters" RELATED [ChEBI] synonym: "methanesulfonic acid esters" RELATED [ChEBI] is_a: CHEBI:48544 ! methanesulfonates is_a: CHEBI:83347 ! organosulfonic ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.099" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.98029" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(O*)(=O)=O" xsd:string [Term] id: CHEBI:25224 name: methanesulfonate namespace: chebi_ontology def: "A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid." [] subset: 3_STAR synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "methanesulfonate" EXACT [UniProt] synonym: "methylsulfonate" RELATED [UM-BBD] xref: MetaCyc:CPD-3746 xref: UM-BBD_compID:c0347 {source="UM-BBD"} is_a: CHEBI:62081 ! 1,1-diunsubstituted alkanesulfonate relationship: is_conjugate_base_of CHEBI:27376 ! methanesulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFVFQIVMOAPDHO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.09872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.98084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS([O-])(=O)=O" xsd:string [Term] id: CHEBI:25230 name: methionine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of methionine by a heteroatom. The definition normally excludes peptides containing methionine residues." [] subset: 3_STAR synonym: "methionine derivatives" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:16811 ! methionine [Term] id: CHEBI:25235 name: monomethoxybenzene namespace: chebi_ontology def: "Compounds containing a benzene skeleton substituted with one methoxy group." [] subset: 3_STAR synonym: "monomethoxybenzenes" RELATED [ChEBI] is_a: CHEBI:51683 ! methoxybenzenes [Term] id: CHEBI:25236 name: methoxybenzoate namespace: chebi_ontology subset: 3_STAR synonym: "methoxybenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:25238 name: methoxybenzoic acid namespace: chebi_ontology def: "Any benzoic acid carrying one or more methoxy substituents." [] subset: 3_STAR synonym: "methoxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:51683 ! methoxybenzenes [Term] id: CHEBI:25248 name: methyl ester namespace: chebi_ontology def: "Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol." [] subset: 3_STAR synonym: "carboxylic acid methyl ester" RELATED [ChEBI] synonym: "carboxylic acid methyl esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17790 ! methanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC([*])=O" xsd:string [Term] id: CHEBI:25255 name: methyl methanesulfonate namespace: chebi_ontology def: "A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol." [] subset: 3_STAR synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus] synonym: "CB1540" RELATED [ChEBI] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus] synonym: "Methyl mesylate" RELATED [ChemIDplus] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "MMS" RELATED [KEGG_COMPOUND] synonym: "MMS" RELATED [ChemIDplus] xref: CAS:66-27-3 {source="ChemIDplus"} xref: CAS:66-27-3 {source="KEGG COMPOUND"} xref: KEGG:C19181 xref: MetaCyc:CPD-7038 xref: PMID:11016630 {source="Europe PMC"} xref: PMID:14761437 {source="Europe PMC"} xref: PMID:16764919 {source="Europe PMC"} xref: PMID:21353429 {source="Europe PMC"} xref: PMID:21860482 {source="Europe PMC"} xref: PMID:22907509 {source="Europe PMC"} xref: PMID:23117069 {source="Europe PMC"} xref: PMID:23384783 {source="Europe PMC"} xref: PMID:23483329 {source="Europe PMC"} xref: Reaxys:1098586 {source="Reaxys"} xref: Wikipedia:Methyl_methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:68495 ! apoptosis inducer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBABOKRGFJTBAE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.13200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.00377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COS(C)(=O)=O" xsd:string [Term] id: CHEBI:25273 name: methyladenosine namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24909 ! hydrocarbyladenosine [Term] id: CHEBI:25274 name: methylamines namespace: chebi_ontology subset: 3_STAR synonym: "methylated amines" RELATED [ChEBI] is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:25340 name: methylpyridines namespace: chebi_ontology def: "Any member of the class of pyridines that carries at least one methyl substituent." [] subset: 3_STAR is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:25348 name: methylxanthine namespace: chebi_ontology subset: 3_STAR synonym: "methylxanthines" RELATED [ChEBI] is_a: CHEBI:26385 ! purine alkaloid relationship: has_functional_parent CHEBI:15318 ! xanthine [Term] id: CHEBI:25350 name: mevalonate namespace: chebi_ontology def: "A hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "mevalonate anion" RELATED [ChEBI] xref: Beilstein:4383181 {source="Beilstein"} xref: Reaxys:4383181 {source="Reaxys"} is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:25351 ! mevalonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJTLQQUUPVSXIM-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.14914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.06628" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)(CCO)CC([O-])=O" xsd:string [Term] id: CHEBI:25351 name: mevalonic acid namespace: chebi_ontology def: "A dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position." [] subset: 3_STAR synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "DL-Mevalonic acid" RELATED [HMDB] synonym: "MVA" RELATED [HMDB] synonym: "RS-Mevalonic acid" RELATED [HMDB] xref: Beilstein:1722595 {source="Beilstein"} xref: HMDB:HMDB0000227 xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1722595 {source="Reaxys"} is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:25350 ! mevalonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJTLQQUUPVSXIM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.15708" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)(CCO)CC(O)=O" xsd:string [Term] id: CHEBI:25355 name: mitochondrial respiratory-chain inhibitor namespace: chebi_ontology subset: 3_STAR synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI] synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI] synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI] is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:25357 name: mitomycin namespace: chebi_ontology def: "A family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae." [] subset: 3_STAR synonym: "mitomycins" RELATED [ChEBI] xref: PMID:19777135 {source="Europe PMC"} xref: Wikipedia:Mitomycin is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25830 ! p-quinones is_a: CHEBI:38303 ! azirinopyrroloindole relationship: has_role CHEBI:24853 ! intercalator relationship: has_role CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:25362 name: elemental molecule namespace: chebi_ontology def: "A molecule all atoms of which have the same atomic number." [] subset: 3_STAR synonym: "homoatomic molecule" RELATED [ChEBI] synonym: "homoatomic molecules" RELATED [ChEBI] is_a: CHEBI:25367 ! molecule is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:25367 name: molecule namespace: chebi_ontology def: "Any polyatomic entity that is an electrically neutral entity consisting of more than one atom." [] subset: 3_STAR synonym: "molecula" RELATED [IUPAC] synonym: "molecule" EXACT [IUPAC] synonym: "molecules" RELATED [IUPAC] synonym: "Molekuel" RELATED [ChEBI] synonym: "neutral molecular compounds" RELATED [IUPAC] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:25370 name: molybdenum molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "molybdenum compounds" RELATED [ChEBI] synonym: "molybdenum molecular entities" RELATED [ChEBI] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28685 ! molybdenum atom [Term] id: CHEBI:25375 name: monoamine molecular messenger namespace: chebi_ontology def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." [] subset: 3_STAR synonym: "monamines" RELATED [ChEBI] synonym: "monoamines" RELATED [ChEBI] is_a: CHEBI:63534 ! monoamine relationship: has_role CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25384 name: monocarboxylic acid namespace: chebi_ontology def: "An oxoacid containing a single carboxy group." [] subset: 3_STAR synonym: "monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:25388 name: monohydroxybenzoate namespace: chebi_ontology def: "A hydroxybenzoate carrying a single hydroxy substituent at unspecified position." [] subset: 3_STAR synonym: "monohydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:24675 ! hydroxybenzoate [Term] id: CHEBI:25389 name: monohydroxybenzoic acid namespace: chebi_ontology def: "Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring." [] subset: 3_STAR synonym: "monohydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:24676 ! hydroxybenzoic acid [Term] id: CHEBI:25392 name: naphthols namespace: chebi_ontology def: "Any hydroxynaphthalene derivative that has a single hydroxy substituent." [] subset: 3_STAR is_a: CHEBI:24727 ! hydroxynaphthalene [Term] id: CHEBI:25408 name: monoterpene ketone namespace: chebi_ontology def: "A terpene ketone derived from a monoterpene." [] subset: 3_STAR synonym: "monoterpene ketones" RELATED [ChEBI] is_a: CHEBI:26872 ! terpene ketone [Term] id: CHEBI:25409 name: monoterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a monoterpene. The term includes compounds in which the C10 skeleton of the parent monoterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "monoterpenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR0102 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid relationship: has_parent_hydride CHEBI:35187 ! monoterpene [Term] id: CHEBI:25413 name: monounsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." [] subset: 3_STAR synonym: "monounsaturated fatty acids" RELATED [ChEBI] synonym: "MUFA" RELATED [ChEBI] synonym: "MUFAs" RELATED [ChEBI] xref: PMID:10584045 {source="Europe PMC"} xref: PMID:12936956 {source="Europe PMC"} is_a: CHEBI:27208 ! unsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:82680 ! monounsaturated fatty acid anion [Term] id: CHEBI:25414 name: monoatomic monocation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic monocations" RELATED [ChEBI] synonym: "monovalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*+]" xsd:string [Term] id: CHEBI:25430 name: monoatomic polycation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic polycations" RELATED [ChEBI] synonym: "multivalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:25435 name: mutagen namespace: chebi_ontology def: "An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution." [] subset: 3_STAR synonym: "mutagene" RELATED [ChEBI] synonym: "mutagenes" RELATED [ChEBI] synonym: "mutagenic agent" RELATED [ChEBI] synonym: "mutageno" RELATED [ChEBI] synonym: "mutagenos" RELATED [ChEBI] synonym: "mutagens" RELATED [ChEBI] xref: Wikipedia:Mutagen is_a: CHEBI:50902 ! genotoxin [Term] id: CHEBI:25442 name: mycotoxin namespace: chebi_ontology def: "Poisonous substance produced by fungi." [] subset: 3_STAR synonym: "fungal toxins" RELATED [ChEBI] synonym: "mycotoxins" RELATED [ChEBI] is_a: CHEBI:27026 ! toxin is_a: CHEBI:76946 ! fungal metabolite [Term] id: CHEBI:25447 name: myo-inositol pentakisphosphate namespace: chebi_ontology subset: 3_STAR synonym: "myo-inositol pentakisphosphates" RELATED [ChEBI] is_a: CHEBI:18087 ! myo-inositol polyphosphate [Term] id: CHEBI:25448 name: myo-inositol phosphate namespace: chebi_ontology def: "An inositol phosphate in which the inositol component has myo-configuration." [] subset: 3_STAR synonym: "myo inositol phosphates" RELATED [ChEBI] synonym: "myo-inositol phosphate" EXACT [ChEBI] synonym: "myo-inositol phosphates" RELATED [ChEBI] xref: PMID:1694860 {source="Europe PMC"} is_a: CHEBI:24846 ! inositol phosphate relationship: is_conjugate_acid_of CHEBI:84139 ! myo-inositol phosphate(2-) [Term] id: CHEBI:25461 name: myxothiazol namespace: chebi_ontology alt_id: CHEBI:44129 def: "A 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase." [] subset: 3_STAR synonym: "(+)-myxothiazol" RELATED [ChEBI] synonym: "(+)-myxothiazol A" RELATED [ChEBI] synonym: "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl][2,4'-bi-1,3-thiazol]-4-yl}hepta-2,6-dienamide" EXACT IUPAC_NAME [IUPAC] synonym: "Myxothiazol A" RELATED [KEGG_COMPOUND] xref: CAS:76706-55-3 {source="ChemIDplus"} xref: CAS:76706-55-3 {source="KEGG COMPOUND"} xref: DrugBank:DB04741 xref: KEGG:C15674 xref: KNApSAcK:C00018319 xref: MetaCyc:CPD0-1244 xref: PDBeChem:MYX xref: PMID:10853768 {source="Europe PMC"} xref: PMID:11134965 {source="Europe PMC"} xref: PMID:11237706 {source="Europe PMC"} xref: PMID:12176058 {source="Europe PMC"} xref: PMID:15312779 {source="Europe PMC"} xref: PMID:16081299 {source="Europe PMC"} xref: PMID:18221415 {source="Europe PMC"} xref: PMID:24414973 {source="Europe PMC"} xref: PMID:24661880 {source="Europe PMC"} xref: PMID:2753821 {source="Europe PMC"} xref: PMID:2846049 {source="Europe PMC"} xref: PMID:29402945 {source="Europe PMC"} xref: PMID:31079230 {source="Europe PMC"} xref: PMID:6274398 {source="Europe PMC"} xref: PMID:6752659 {source="Europe PMC"} xref: PMID:7247372 {source="Europe PMC"} xref: PMID:7271921 {source="Europe PMC"} xref: Wikipedia:Myxothiazol is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38418 ! 1,3-thiazoles relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H33N3O3S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKTFQMCPGMTBMD-FYHMSGCOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "487.680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "487.19633" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@@H](\\C=C\\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\\C=C\\C=C\\C(C)C)[C@@H](C)C(\\OC)=C/C(N)=O" xsd:string [Term] id: CHEBI:25471 name: naphthalenemonosulfonate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25478 ! naphthalenesulfonate [Term] id: CHEBI:25477 name: naphthalenes namespace: chebi_ontology def: "Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:25478 name: naphthalenesulfonate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22713 ! arenesulfonate oxoanion [Term] id: CHEBI:25481 name: naphthoquinone namespace: chebi_ontology def: "A polycyclic aromatic ketone metabolite of naphthalene." [] subset: 3_STAR synonym: "naphthoquinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25491 name: nematicide namespace: chebi_ontology def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." [] subset: 3_STAR synonym: "nematicides" RELATED [ChEBI] synonym: "nematocide" RELATED [ChEBI] synonym: "nematocides" RELATED [ChEBI] xref: Wikipedia:Nematicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:25512 name: neurotransmitter namespace: chebi_ontology def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] subset: 3_STAR synonym: "neurotransmitters" RELATED [ChEBI] xref: Wikipedia:Neurotransmitter is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25513 name: neutral glycosphingolipid namespace: chebi_ontology alt_id: CHEBI:7543 def: "Any glycosphingolipid containing unsubstituted glycosyl moieties." [] subset: 3_STAR synonym: "neutral glycosphingolipids" RELATED [ChEBI] is_a: CHEBI:24402 ! glycosphingolipid [Term] id: CHEBI:25516 name: nickel cation namespace: chebi_ontology subset: 3_STAR synonym: "Ni cation" RELATED [UniProt] synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC] synonym: "nickel cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:60248 ! nickel ion relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Ni" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.93534" xsd:string [Term] id: CHEBI:25529 name: pyridinecarboxamide namespace: chebi_ontology def: "A member of the class of pyridines that is a substituted pyridine in which at least one of the substituents is a carboxamide or N-substituted caraboxamide group." [] subset: 3_STAR synonym: "pyridinecarboxamides" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:25555 name: nitrogen atom namespace: chebi_ontology subset: 3_STAR synonym: "7N" RELATED [IUPAC] synonym: "azote" RELATED [IUPAC] synonym: "N" RELATED [IUPAC] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen" RELATED [ChEBI] synonym: "nitrogeno" RELATED [ChEBI] synonym: "Stickstoff" RELATED [ChEBI] xref: WebElements:N is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI] is_a: CHEBI:24531 ! heterocyclic antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25567 name: nitrous acid namespace: chebi_ontology subset: 3_STAR synonym: "[NO(OH)]" RELATED [IUPAC] synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC] synonym: "HNO2" RELATED [IUPAC] synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrosyl hydroxide" RELATED [NIST_Chemistry_WebBook] synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7782-77-6 {source="ChemIDplus"} xref: CAS:7782-77-6 {source="NIST Chemistry WebBook"} xref: Gmelin:983 {source="Gmelin"} xref: KEGG:C00088 xref: PDBeChem:NO2 is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:16301 ! nitrite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HNO2/c2-1-3/h(H,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOVCWXUNBOPUCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "47.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "47.00073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]ON=O" xsd:string [Term] id: CHEBI:25585 name: nonmetal atom namespace: chebi_ontology subset: 3_STAR synonym: "Nichtmetall" RELATED [ChEBI] synonym: "Nichtmetalle" RELATED [ChEBI] synonym: "no metal" RELATED [ChEBI] synonym: "no metales" RELATED [ChEBI] synonym: "non-metal" RELATED [ChEBI] synonym: "non-metaux" RELATED [ChEBI] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC] synonym: "nonmetal" RELATED [ChEBI] synonym: "nonmetals" RELATED [ChEBI] is_a: CHEBI:33250 ! atom [Term] id: CHEBI:25605 name: nucleoside antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25608 name: nucleoside phosphate namespace: chebi_ontology def: "A nucleobase-containing molecular entity that is a nucleoside in which one or more of the sugar hydroxy groups has been converted into a mono- or poly-phosphate. The term includes both nucleotides and non-nucleotide nucleoside phosphates." [] subset: 3_STAR synonym: "NMP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside phosphates" RELATED [ChEBI] xref: KEGG:C01329 is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:61120 ! nucleobase-containing molecular entity relationship: has_functional_parent CHEBI:33838 ! nucleoside [Term] id: CHEBI:25609 name: nucleotide-sugar namespace: chebi_ontology subset: 3_STAR synonym: "nucleotide-sugar" EXACT [ChEBI] synonym: "nucleotide-sugars" RELATED [ChEBI] is_a: CHEBI:35241 ! nucleotide-carbohydrate is_a: CHEBI:63367 ! monosaccharide derivative [Term] id: CHEBI:25629 name: octadecanoate namespace: chebi_ontology alt_id: CHEBI:231588 def: "A fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry." [] subset: 3_STAR synonym: "CH3-[CH2]16-COO(-)" RELATED [IUPAC] synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "octadecanoate" EXACT [UniProt] synonym: "octadecanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Stearate" RELATED [KEGG_COMPOUND] synonym: "stearate" RELATED [ChemIDplus] synonym: "stearic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3590530 {source="Beilstein"} xref: CAS:646-29-7 {source="ChemIDplus"} xref: Gmelin:344065 {source="Gmelin"} xref: KEGG:C01530 xref: MetaCyc:STEARIC_ACID xref: PMID:16401590 {source="Europe PMC"} xref: PMID:19184617 {source="Europe PMC"} xref: PMID:3180776 {source="Europe PMC"} xref: PMID:7452460 {source="Europe PMC"} xref: Reaxys:3590530 {source="Reaxys"} is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78125 ! fatty acid anion 18:0 is_a: CHEBI:83955 ! 2-saturated fatty acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28842 ! octadecanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H35O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIQXTHQIDYTFRH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "283.470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "283.26425" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCCCC)CCCCCCC(=O)[O-]" xsd:string [Term] id: CHEBI:25634 name: octadecenoic acid namespace: chebi_ontology def: "Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain." [] subset: 3_STAR synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC] xref: PMID:18832207 {source="Europe PMC"} xref: PMID:19106329 {source="Europe PMC"} xref: PMID:7276754 {source="Europe PMC"} is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:53339 ! olefinic fatty acid relationship: is_conjugate_acid_of CHEBI:78049 ! octadecenoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.462" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string [Term] id: CHEBI:25646 name: octanoate namespace: chebi_ontology def: "A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis." [] subset: 3_STAR synonym: "1-heptanecarboxylate" RELATED [ChEBI] synonym: "caprilate" RELATED [ChEBI] synonym: "caprylate" RELATED [ChEBI] synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI] synonym: "n-caprylate" RELATED [ChEBI] synonym: "n-octanoate" RELATED [ChEBI] synonym: "n-octoate" RELATED [ChEBI] synonym: "n-octylate" RELATED [ChEBI] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC] synonym: "octanoate" EXACT [ChemIDplus] synonym: "octanoate" EXACT [UniProt] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "octylate" RELATED [ChEBI] xref: Beilstein:3588079 {source="Beilstein"} xref: CAS:74-81-7 {source="ChemIDplus"} xref: Gmelin:329219 {source="Gmelin"} xref: PMID:11983812 {source="Europe PMC"} xref: Reaxys:3588079 {source="Reaxys"} xref: UM-BBD_compID:c0047 {source="UM-BBD"} is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78117 ! fatty acid anion 8:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28837 ! octanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WWZKQHOCKIZLMA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.10775" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCC)C(=O)[O-]" xsd:string [Term] id: CHEBI:25675 name: oligomycin namespace: chebi_ontology def: "Any of the 26-membered ring macrolides produced by Streptomyces species that can be toxic to other organisms through their ability to inhibit mitochondrial membrane-bound ATP synthases." [] subset: 3_STAR synonym: "oligomycins" RELATED [ChEBI] xref: Wikipedia:Oligomycin is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:72600 ! spiroketal relationship: has_role CHEBI:20854 ! ATP synthase inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H64O10R5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "740.964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "740.44995" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@H](CC([C@]2(O1)C([C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(*)C)=O)=O)(*)*)=*)C)C[C@H](O)*" xsd:string [Term] id: CHEBI:25676 name: oligopeptide namespace: chebi_ontology alt_id: CHEBI:7755 def: "A peptide containing a relatively small number of amino acids." [] subset: 3_STAR synonym: "Oligopeptid" RELATED [ChEBI] synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC] synonym: "oligopeptido" RELATED [ChEBI] xref: Wikipedia:Oligopeptide is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:25693 name: organic heteromonocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heteromonocyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33670 ! heteromonocyclic compound [Term] id: CHEBI:25696 name: organic anion namespace: chebi_ontology def: "Any organic ion with a net negative charge." [] subset: 3_STAR synonym: "organic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:25699 ! organic ion [Term] id: CHEBI:25697 name: organic cation namespace: chebi_ontology def: "Any organic ion with a net positive charge." [] subset: 3_STAR synonym: "organic cations" RELATED [ChEBI] is_a: CHEBI:25699 ! organic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:25698 name: ether namespace: chebi_ontology def: "An organooxygen compound with formula ROR, where R is not hydrogen." [] subset: 3_STAR synonym: "ether" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "OR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.99940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]O[*]" xsd:string [Term] id: CHEBI:25699 name: organic ion namespace: chebi_ontology subset: 3_STAR synonym: "organic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25703 name: organic phosphate namespace: chebi_ontology subset: 3_STAR synonym: "organic phosphate" EXACT [ChEBI] synonym: "organic phosphate ester" RELATED [ChEBI] synonym: "organic phosphate esters" RELATED [ChEBI] synonym: "organic phosphates" RELATED [ChEBI] synonym: "organophosphate ester" RELATED [ChEBI] synonym: "organophosphate esters" RELATED [ChEBI] xref: Wikipedia:Organophosphate is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:25704 name: organic sulfate namespace: chebi_ontology def: "Compounds of the general formula SO3HOR where R is an organyl group" [] subset: 3_STAR synonym: "organic sulfates" RELATED [ChEBI] is_a: CHEBI:26820 ! sulfates relationship: is_conjugate_acid_of CHEBI:58958 ! organosulfate oxoanion [Term] id: CHEBI:25707 name: organometallic compound namespace: chebi_ontology def: "A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group." [] subset: 3_STAR synonym: "metalloorganic compounds" RELATED [ChEBI] synonym: "metalloorganics" RELATED [ChEBI] synonym: "metalorganic compounds" RELATED [ChEBI] synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC] synonym: "organometallics" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:2571 name: aliphatic alcohol namespace: chebi_ontology def: "An alcohol derived from an aliphatic compound." [] subset: 3_STAR synonym: "Aliphatic alcohol" EXACT [KEGG_COMPOUND] synonym: "aliphatic alcohols" RELATED [ChEBI] synonym: "an aliphatic alcohol" RELATED [UniProt] xref: KEGG:C02525 is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O*" xsd:string [Term] id: CHEBI:25710 name: organophosphorus compound namespace: chebi_ontology def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] subset: 3_STAR synonym: "organophosphorus compound" EXACT [ChEBI] synonym: "organophosphorus compounds" RELATED [ChEBI] xref: Wikipedia:Organophosphorus_compound is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33285 ! heteroorganic entity [Term] id: CHEBI:25712 name: organoselenium compound namespace: chebi_ontology def: "An organoselenium compound is a compound containing at least one carbon-selenium bond." [] subset: 3_STAR synonym: "organoselenium compound" EXACT [ChEBI] synonym: "organoselenium compounds" RELATED [ChEBI] is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:25717 name: organotin compound namespace: chebi_ontology subset: 3_STAR synonym: "organotin compounds" RELATED [ChEBI] synonym: "stannanes" RELATED [ChEBI] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:27008 ! tin molecular entity [Term] id: CHEBI:25722 name: orotidine namespace: chebi_ontology def: "A nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond." [] subset: 3_STAR synonym: "3-Ribofuranosylorotic acid" RELATED [ChemIDplus] synonym: "6-Carboxyuridine" RELATED [ChemIDplus] xref: CAS:314-50-1 {source="ChemIDplus"} xref: PMID:14853953 {source="Europe PMC"} xref: PMID:23555823 {source="Europe PMC"} xref: Reaxys:47461 {source="Reaxys"} is_a: CHEBI:26447 ! pyrimidinemonocarboxylic acid is_a: CHEBI:27242 ! uridines relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FKCRAVPPBFWEJD-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "288.21090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "288.05937" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O" xsd:string [Term] id: CHEBI:25728 name: osmolyte namespace: chebi_ontology def: "A solute used by a cell under water stress to maintain cell volume." [] subset: 3_STAR synonym: "osmolytes" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:25741 name: oxide namespace: chebi_ontology def: "An oxide is a chemical compound of oxygen with other chemical elements." [] subset: 3_STAR synonym: "oxide" EXACT [ChEBI] synonym: "oxides" RELATED [ChEBI] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:25750 name: oxime namespace: chebi_ontology def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] subset: 3_STAR synonym: "oxime" EXACT [IUPAC] synonym: "oximes" EXACT IUPAC_NAME [IUPAC] synonym: "oximes" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity is_a: CHEBI:51143 ! nitrogen molecular entity relationship: is_conjugate_acid_of CHEBI:142513 ! oxime anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.02470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O\\N=C(\\[*])[*]" xsd:string [Term] id: CHEBI:25754 name: oxo carboxylic acid namespace: chebi_ontology def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." [] subset: 3_STAR synonym: "oxo acids" RELATED [IUPAC] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "oxo carboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:2580 name: unsaturated fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety." [] subset: 3_STAR is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:25805 name: oxygen atom namespace: chebi_ontology subset: 3_STAR synonym: "8O" RELATED [IUPAC] synonym: "O" RELATED [IUPAC] synonym: "oxigeno" RELATED [ChEBI] synonym: "oxygen" EXACT IUPAC_NAME [IUPAC] synonym: "oxygen" RELATED [ChEBI] synonym: "oxygene" RELATED [ChEBI] synonym: "Sauerstoff" RELATED [ChEBI] xref: KEGG:C00007 xref: WebElements:O is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QVGXLLKOCUKJST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.99940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O]" xsd:string [Term] id: CHEBI:25806 name: oxygen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "oxygen molecular entities" RELATED [ChEBI] synonym: "oxygen molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:25805 ! oxygen atom [Term] id: CHEBI:25807 name: organooxygen heterocyclic antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24531 ! heterocyclic antibiotic [Term] id: CHEBI:25810 name: oxopurine namespace: chebi_ontology subset: 3_STAR synonym: "oxopurines" RELATED [ChEBI] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:25830 name: p-quinones namespace: chebi_ontology def: "A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring." [] subset: 3_STAR synonym: "p-quinone" RELATED [ChEBI] synonym: "para-quinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25848 name: pantothenic acids namespace: chebi_ontology def: "A class of amides formed from pantoic acid and beta-alanine and its derivatives." [] subset: 3_STAR is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:27314 ! water-soluble vitamin (role) [Term] id: CHEBI:25900 name: aldopentose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "aldopentose phosphate" EXACT [ChEBI] synonym: "aldopentose phosphates" RELATED [ChEBI] is_a: CHEBI:35131 ! aldose phosphate is_a: CHEBI:84055 ! pentose phosphate [Term] id: CHEBI:25901 name: pentose namespace: chebi_ontology def: "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose)." [] subset: 3_STAR synonym: "pentose" EXACT [ChEBI] synonym: "pentoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25903 name: peptide antibiotic namespace: chebi_ontology def: "A chemically diverse class of peptides that exhibit antimicrobial properties." [] subset: 3_STAR synonym: "peptide antibiotics" RELATED [ChEBI] xref: MetaCyc:Peptide-Antibiotics xref: PMID:33398258 {source="Europe PMC"} is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25905 name: peptide hormone namespace: chebi_ontology def: "Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine." [] subset: 3_STAR synonym: "peptide hormones" RELATED [ChEBI] synonym: "polypeptide hormone" RELATED [ChEBI] is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:25940 name: peroxides namespace: chebi_ontology def: "Compounds of structure ROOR'." [] subset: 3_STAR synonym: "a peroxide" RELATED [UniProt] is_a: CHEBI:25741 ! oxide relationship: has_part CHEBI:29369 ! peroxy group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.999" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OO[*]" xsd:string [Term] id: CHEBI:25944 name: pesticide namespace: chebi_ontology def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." [] subset: 3_STAR synonym: "pesticide" EXACT IUPAC_NAME [IUPAC] synonym: "pesticides" RELATED [ChEBI] synonym: "Pestizid" RELATED [ChEBI] synonym: "Pestizide" RELATED [ChEBI] xref: Wikipedia:Pesticide is_a: CHEBI:33232 ! application [Term] id: CHEBI:25973 name: phenylacetaldehydes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:25985 name: phenylalanine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of phenylalanine by a heteroatom. The definition normally excludes peptides containing phenylalanine residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:28044 ! phenylalanine [Term] id: CHEBI:25987 name: phenylalanyl group namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC] synonym: "phenylalanyl" RELATED [JCBN] is_a: CHEBI:22487 ! alpha-aminoacyl group relationship: is_substituent_group_from CHEBI:28044 ! phenylalanine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.18184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.07624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=O)C(N)CC1=CC=CC=C1" xsd:string [Term] id: CHEBI:26004 name: phenylpropanoid namespace: chebi_ontology def: "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin." [] subset: 3_STAR synonym: "phenylpropanoids" RELATED [ChEBI] xref: Wikipedia:Phenylpropanoid is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:26013 name: pheromone namespace: chebi_ontology def: "A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour." [] subset: 3_STAR synonym: "ectohormone" RELATED [IUPAC] synonym: "feromone" RELATED [IUPAC] synonym: "pheromone" EXACT IUPAC_NAME [IUPAC] synonym: "pheromones" RELATED [ChEBI] xref: PMID:23988175 {source="Europe PMC"} xref: Wikipedia:Pheromone is_a: CHEBI:26645 ! semiochemical [Term] id: CHEBI:26020 name: phosphate namespace: chebi_ontology def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] subset: 3_STAR synonym: "phosphates" EXACT IUPAC_NAME [IUPAC] synonym: "phosphates" RELATED [ChEBI] is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:26034 name: phosphatidylinositol 3-phosphate namespace: chebi_ontology def: "A phosphatidylinositol monophosphate carrying the phosphate group at the 3-position." [] subset: 3_STAR synonym: "phosphatidylinositol 3-phosphates" RELATED [ChEBI] synonym: "PI(3)P" RELATED [ChEBI] synonym: "PtdIns3P" RELATED [ChEBI] xref: PMID:18927492 {source="Europe PMC"} is_a: CHEBI:26036 ! phosphatidylinositol monophosphate [Term] id: CHEBI:26036 name: phosphatidylinositol monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "phosphatidylinositol monophosphates" RELATED [ChEBI] is_a: CHEBI:28765 ! phosphatidylinositol phosphate [Term] id: CHEBI:26057 name: phosphoglycosphingolipid namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:35786 ! phosphosphingolipid is_a: CHEBI:36526 ! acidic glycosphingolipid [Term] id: CHEBI:26078 name: phosphoric acid namespace: chebi_ontology def: "A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom." [] subset: 3_STAR synonym: "[PO(OH)3]" RELATED [IUPAC] synonym: "acide phosphorique" RELATED [ChEBI] synonym: "acidum phosphoricum" RELATED [ChEBI] synonym: "H3PO4" RELATED [IUPAC] synonym: "Orthophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "orthophosphoric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphoric acid" EXACT [KEGG_COMPOUND] synonym: "phosphoric acid" EXACT [IUPAC] synonym: "Phosphorsaeure" RELATED [ChEBI] synonym: "Phosphorsaeureloesungen" RELATED [ChEBI] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1921286 {source="Beilstein"} xref: CAS:7664-38-2 {source="NIST Chemistry WebBook"} xref: CAS:7664-38-2 {source="KEGG COMPOUND"} xref: CAS:7664-38-2 {source="ChemIDplus"} xref: Drug_Central:4478 {source="DrugCentral"} xref: Gmelin:2000 {source="Gmelin"} xref: HMDB:HMDB0002142 xref: KEGG:C00009 xref: KEGG:D05467 xref: KNApSAcK:C00007408 xref: PMID:11455380 {source="Europe PMC"} xref: PMID:15630224 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17518491 {source="Europe PMC"} xref: PMID:22282755 {source="Europe PMC"} xref: PMID:22333268 {source="Europe PMC"} xref: PMID:22381614 {source="Europe PMC"} xref: PMID:22401268 {source="Europe PMC"} xref: Reaxys:1921286 {source="Reaxys"} xref: Wikipedia:Phosphoric_Acid is_a: CHEBI:59698 ! phosphoric acids relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:39745 ! dihydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "97.99520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.97690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP(=O)(O[H])O[H]" xsd:string [Term] id: CHEBI:26079 name: phosphoric acid derivative namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:26082 name: phosphorus molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus molecular entities" RELATED [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:28659 ! phosphorus atom [Term] id: CHEBI:26087 name: photosynthetic electron-transport chain inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24527 ! herbicide is_a: CHEBI:38496 ! electron-transport chain inhibitor [Term] id: CHEBI:26089 name: photosystem-II inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:26124 name: phytosteroid namespace: chebi_ontology subset: 3_STAR synonym: "phytosteroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:26125 name: phytosterols namespace: chebi_ontology def: "Sterols similar to cholesterol which occur in plants and vary only in carbon side chains and/or presence or absence of a double bond." [] subset: 3_STAR xref: Wikipedia:Phytosterol is_a: CHEBI:15889 ! sterol is_a: CHEBI:26124 ! phytosteroid [Term] id: CHEBI:26130 name: biological pigment namespace: chebi_ontology def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." [] subset: 3_STAR synonym: "pigments" RELATED [ChEBI] is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:26144 name: piperazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26151 name: piperidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26155 name: plant growth regulator namespace: chebi_ontology def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] subset: 3_STAR synonym: "plant growth regulators" RELATED [ChEBI] is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:26167 name: polar amino acid namespace: chebi_ontology alt_id: CHEBI:8283 def: "Any amino acid whose side chain is capable of forming one or more hydrogen bonds." [] subset: 3_STAR synonym: "polar amino acid" EXACT [ChEBI] synonym: "polar amino acids" RELATED [ChEBI] synonym: "polar amino-acid" RELATED [ChEBI] synonym: "polar amino-acids" RELATED [ChEBI] xref: MetaCyc:Polar-amino-acids xref: PMID:12016058 {source="Europe PMC"} is_a: CHEBI:33709 ! amino acid relationship: is_tautomer_of CHEBI:62031 ! polar amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(*)N)=O" xsd:string [Term] id: CHEBI:26177 name: polyene antibiotic namespace: chebi_ontology def: "A family of antibiotics containing a conjugated polyene moiety, usuallly isolated from some species of Streptomyces." [] subset: 3_STAR synonym: "polyene antibiotics" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:26179 name: polyether antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic [Term] id: CHEBI:26186 name: polyprenyl phospho oligosaccharide namespace: chebi_ontology subset: 3_STAR synonym: "polyprenyl phospho oligosaccharides" RELATED [ChEBI] is_a: CHEBI:16916 ! oligosaccharide phosphate is_a: CHEBI:26187 ! polyprenyl phospho carbohydrate [Term] id: CHEBI:26187 name: polyprenyl phospho carbohydrate namespace: chebi_ontology subset: 3_STAR synonym: "polyprenyl phospho carbohydrates" RELATED [ChEBI] is_a: CHEBI:16460 ! polyprenol phosphate is_a: CHEBI:24397 ! glycophospholipid is_a: CHEBI:26816 ! carbohydrate phosphate [Term] id: CHEBI:26188 name: polyketide namespace: chebi_ontology def: "Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] subset: 3_STAR synonym: "polyketide" EXACT [ChEBI] synonym: "polyketides" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:26191 name: polyol namespace: chebi_ontology def: "A compound that contains two or more hydroxy groups." [] subset: 3_STAR synonym: "polyols" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:26195 name: polyphenol namespace: chebi_ontology def: "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "polyphenols" RELATED [ChEBI] xref: Wikipedia:Polyphenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:26199 name: polyprenol namespace: chebi_ontology alt_id: CHEBI:8317 def: "Any member of the class of prenols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of more than one isoprene units." [] subset: 3_STAR synonym: "polyprenols" RELATED [ChEBI] xref: KEGG:C06081 is_a: CHEBI:26244 ! prenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8)nC10H18O" xsd:string [Term] id: CHEBI:26208 name: polyunsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." [] subset: 3_STAR synonym: "polyunsaturated fatty acids" RELATED [ChEBI] synonym: "PUFA" RELATED [ChEBI] synonym: "PUFAs" RELATED [ChEBI] xref: PMID:14977874 {source="Europe PMC"} xref: PMID:16380690 {source="Europe PMC"} xref: PMID:17891522 {source="Europe PMC"} is_a: CHEBI:27208 ! unsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:76567 ! polyunsaturated fatty acid anion [Term] id: CHEBI:26214 name: porphyrins namespace: chebi_ontology def: "Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure." [] subset: 3_STAR synonym: "porphyrins" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Porphyrin is_a: CHEBI:36309 ! cyclic tetrapyrrole relationship: has_role CHEBI:23357 ! cofactor [Term] id: CHEBI:26216 name: potassium atom namespace: chebi_ontology subset: 3_STAR synonym: "19K" RELATED [IUPAC] synonym: "K" RELATED [IUPAC] synonym: "Kalium" RELATED [ChemIDplus] synonym: "kalium" RELATED [IUPAC] synonym: "potasio" RELATED [ChEBI] synonym: "potassium" EXACT IUPAC_NAME [IUPAC] synonym: "potassium" RELATED [ChEBI] xref: CAS:7440-09-7 {source="ChemIDplus"} xref: DrugBank:DB01345 xref: KEGG:C00238 xref: WebElements:K is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZLMJMSJWJFRBEC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.96371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K]" xsd:string [Term] id: CHEBI:26217 name: potassium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "potassium molecular entities" RELATED [ChEBI] synonym: "potassium molecular entity" EXACT [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26216 ! potassium atom [Term] id: CHEBI:26218 name: potassium salt namespace: chebi_ontology def: "Any alkali metal salt having potassium(1+) as the cation." [] subset: 3_STAR synonym: "Kaliumsalz" RELATED [ChEBI] synonym: "Kaliumsalze" RELATED [ChEBI] synonym: "potassium salts" RELATED [ChEBI] is_a: CHEBI:26217 ! potassium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29103 ! potassium(1+) [Term] id: CHEBI:26244 name: prenols namespace: chebi_ontology def: "Any alcohol possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." [] subset: 3_STAR synonym: "prenols" EXACT IUPAC_NAME [IUPAC] xref: PMID:3113948 {source="Europe PMC"} xref: PMID:4207873 {source="Europe PMC"} is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:26250 name: prenol phosphate namespace: chebi_ontology subset: 3_STAR synonym: "prenol phosphates" RELATED [ChEBI] is_a: CHEBI:37841 ! isoprenoid phosphate relationship: has_functional_parent CHEBI:26244 ! prenols [Term] id: CHEBI:26255 name: prenylquinone namespace: chebi_ontology alt_id: CHEBI:72751 def: "A quinone substituted by a polyprenyl-derived side-chain. Prenylquinones occur in all living cells. Due to their amphiphilic character, they are mainly located in biological membranes where they function as electron and proton carriers in the photosynthetic and respiratory electron transport chains. Some prenylquinones also perform more specialised roles sucy as antioxidants and enzyme cofactors. Prenylquinones are classified according to ring structure: the main classes are menaquinones, phylloquinones, ubiquinones and plastoquinones." [] subset: 3_STAR synonym: "polyprenylquinone" RELATED [ChEBI] synonym: "polyprenylquinones" RELATED [ChEBI] synonym: "prenylquinones" RELATED [ChEBI] xref: PMID:19928587 {source="Europe PMC"} xref: PMID:21777468 {source="Europe PMC"} xref: PMID:21844348 {source="Europe PMC"} xref: PMID:22371323 {source="Europe PMC"} xref: PMID:3985624 {source="Europe PMC"} is_a: CHEBI:25830 ! p-quinones [Term] id: CHEBI:26271 name: proline namespace: chebi_ontology def: "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." [] subset: 3_STAR synonym: "DL-Proline" RELATED [KEGG_COMPOUND] synonym: "Hpro" RELATED [IUPAC] synonym: "Prolin" RELATED [ChEBI] synonym: "prolina" RELATED [ChEBI] synonym: "proline" EXACT [ChEBI] synonym: "proline" EXACT IUPAC_NAME [IUPAC] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC] xref: Beilstein:80809 {source="Beilstein"} xref: CAS:609-36-9 {source="KEGG COMPOUND"} xref: CAS:609-36-9 {source="NIST Chemistry WebBook"} xref: CAS:609-36-9 {source="ChemIDplus"} xref: Gmelin:26927 {source="Gmelin"} xref: KEGG:C16435 xref: PMID:16534801 {source="Europe PMC"} xref: PMID:21400017 {source="Europe PMC"} xref: PMID:21903295 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22280966 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:80809 {source="Reaxys"} xref: Wikipedia:Proline is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:32872 ! prolinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCCN1" xsd:string [Term] id: CHEBI:26282 name: propanals namespace: chebi_ontology def: "An aldehyde based on a propanal skeleton and its derivatives." [] subset: 3_STAR is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:26300 name: propenol namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:2634 name: amidine namespace: chebi_ontology def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." [] subset: 3_STAR synonym: "amidine" EXACT [IUPAC] synonym: "Amidines" RELATED [KEGG_COMPOUND] synonym: "amidines" EXACT IUPAC_NAME [IUPAC] synonym: "amidines" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:26348 name: prosthetic group namespace: chebi_ontology def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." [] subset: 3_STAR synonym: "groupe prosthetique" RELATED [IUPAC] synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC] synonym: "prosthetic groups" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:26373 name: pteridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26385 name: purine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "purine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26401 ! purines [Term] id: CHEBI:26386 name: purine nucleobase namespace: chebi_ontology def: "A nucleobase whose skeleton is derived from purine." [] subset: 3_STAR synonym: "a purine nucleobase" RELATED [UniProt] synonym: "purine bases" RELATED [ChEBI] synonym: "purine nucleobase" EXACT [ChEBI] synonym: "purine nucleobases" RELATED [ChEBI] xref: KEGG:C15587 is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:26401 ! purines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H3N4R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.104" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.03577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(NC(=NC=2NC=NC12)*)=*" xsd:string [Term] id: CHEBI:26389 name: purine deoxyribonucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine deoxyribonucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:16516 ! 2'-deoxyribonucleoside triphosphate is_a: CHEBI:26393 ! purine nucleoside triphosphate [Term] id: CHEBI:2639 name: amiloride namespace: chebi_ontology alt_id: CHEBI:47210 def: "A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid." [] subset: 3_STAR synonym: "3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide" RELATED [IUPAC] synonym: "amilorida" RELATED INN [ChemIDplus] synonym: "Amiloride" EXACT [KEGG_COMPOUND] synonym: "amiloride" RELATED INN [WHO_MedNet] synonym: "amiloride" RELATED INN [ChEBI] synonym: "amiloridum" RELATED INN [ChemIDplus] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide" RELATED [ChemIDplus] xref: Beilstein:616612 {source="Beilstein"} xref: CAS:2609-46-3 {source="KEGG COMPOUND"} xref: CAS:2609-46-3 {source="ChemIDplus"} xref: Drug_Central:158 {source="DrugCentral"} xref: DrugBank:DB00594 xref: HMDB:HMDB0014732 xref: KEGG:C06821 xref: KEGG:D07447 xref: LINCS:LSM-4194 xref: MetaCyc:CPD-10324 xref: Patent:BE639386 xref: Patent:US3313813 xref: PDBeChem:AMR xref: PMID:16020936 {source="Europe PMC"} xref: PMID:24410943 {source="Europe PMC"} xref: PMID:24419567 {source="Europe PMC"} xref: PMID:9124403 {source="Europe PMC"} xref: Reaxys:657410 {source="Reaxys"} xref: Wikipedia:Amiloride is_a: CHEBI:24436 ! guanidines is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38314 ! pyrazines relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:38633 ! sodium channel blocker relationship: is_conjugate_base_of CHEBI:84745 ! amiloride(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8ClN7O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSDQTOBWRPYKKA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.62700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.04789" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" xsd:string [Term] id: CHEBI:26390 name: purine 2'-deoxyribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "purine 2'-deoxyribonucleotides" RELATED [ChEBI] is_a: CHEBI:19260 ! 2'-deoxyribonucleotide is_a: CHEBI:26395 ! purine nucleotide [Term] id: CHEBI:26391 name: purine nucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:26393 name: purine nucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:26394 name: purine nucleoside namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside" EXACT [ChEBI] synonym: "purine nucleosides" RELATED [ChEBI] is_a: CHEBI:26401 ! purines is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:26395 name: purine nucleotide namespace: chebi_ontology def: "Any nucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine nucleotides" RELATED [ChEBI] is_a: CHEBI:26401 ! purines is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26396 name: purine ribonucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:17668 ! ribonucleoside diphosphate is_a: CHEBI:26391 ! purine nucleoside diphosphate [Term] id: CHEBI:26399 name: purine ribonucleoside namespace: chebi_ontology def: "A ribonucleoside that has a purine moiety as the nucleobase (the R group in the illustration)." [] subset: 3_STAR synonym: "purine ribonucleosides" RELATED [ChEBI] is_a: CHEBI:18254 ! ribonucleoside is_a: CHEBI:26394 ! purine nucleoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:26400 name: purine ribonucleotide namespace: chebi_ontology def: "Any ribonucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26395 ! purine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26401 name: purines namespace: chebi_ontology alt_id: CHEBI:13678 def: "A class of imidazopyrimidines that consists of purine and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:35875 ! imidazopyrimidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5N4R7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01230" xsd:string [Term] id: CHEBI:26407 name: pyrans namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26410 name: pyrazoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:26416 name: pyridine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "pyridine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:26420 name: pyridinemonocarboxylic acid namespace: chebi_ontology def: "A monocarboxylic acid in which the carboxy group is attached to a pyridine (or substituted pyridine) ring." [] subset: 3_STAR synonym: "pyridinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26421 ! pyridines is_a: CHEBI:33859 ! aromatic carboxylic acid relationship: is_conjugate_acid_of CHEBI:38181 ! pyridinemonocarboxylate [Term] id: CHEBI:26421 name: pyridines namespace: chebi_ontology def: "Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26432 name: pyrimidine nucleobase namespace: chebi_ontology def: "A nucleobase whose skeleton is derived from pyrimidine." [] subset: 3_STAR synonym: "a pyrimidine nucleobase" RELATED [UniProt] synonym: "pyrimidine bases" RELATED [ChEBI] synonym: "pyrimidine nucleobase" EXACT [ChEBI] synonym: "pyrimidine nucleobases" RELATED [ChEBI] is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:39447 ! pyrimidines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4HN2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.01397" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1C(=C(C(=NC1=*)*)*)*" xsd:string [Term] id: CHEBI:26433 name: pyrimidine 2'-deoxyribonucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine 2'-deoxyribonucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:17955 ! 2'-deoxyribonucleoside diphosphate is_a: CHEBI:26437 ! pyrimidine nucleoside diphosphate [Term] id: CHEBI:26435 name: pyrimidine deoxyribonucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine deoxyribonucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:16516 ! 2'-deoxyribonucleoside triphosphate is_a: CHEBI:26439 ! pyrimidine nucleoside triphosphate [Term] id: CHEBI:26436 name: pyrimidine 2'-deoxyribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine 2'-deoxyribonucleotides" RELATED [ChEBI] is_a: CHEBI:19260 ! 2'-deoxyribonucleotide is_a: CHEBI:26441 ! pyrimidine nucleotide [Term] id: CHEBI:26437 name: pyrimidine nucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:26438 name: pyrimidine nucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate [Term] id: CHEBI:26439 name: pyrimidine nucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:26440 name: pyrimidine nucleoside namespace: chebi_ontology subset: 3_STAR synonym: "N-D-Ribosylpyrimidine" RELATED [KEGG_COMPOUND] synonym: "pyrimidine nucleosides" RELATED [ChEBI] xref: KEGG:C03169 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26441 name: pyrimidine nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleotides" RELATED [ChEBI] is_a: CHEBI:36976 ! nucleotide is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26442 name: pyrimidine ribonucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine ribonucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:17668 ! ribonucleoside diphosphate is_a: CHEBI:26437 ! pyrimidine nucleoside diphosphate [Term] id: CHEBI:26443 name: pyrimidine ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:26446 name: pyrimidine ribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26447 name: pyrimidinemonocarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:78574 ! pyrimidinecarboxylic acid [Term] id: CHEBI:26455 name: pyrroles namespace: chebi_ontology def: "An azole that includes only one N atom and no other heteroatom as a part of the aromatic skeleton." [] subset: 3_STAR is_a: CHEBI:68452 ! azole [Term] id: CHEBI:26463 name: pyruvate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class." [] subset: 3_STAR synonym: "pyruvate family amino acids" RELATED [ChEBI] is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:26469 name: quaternary nitrogen compound namespace: chebi_ontology def: "A nitrogen molecular entity that is electronically neutral but which contains a quaternary nitrogen." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound relationship: has_part CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:26508 name: quinoline N-oxide namespace: chebi_ontology subset: 3_STAR synonym: "quinoline N-oxides" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35580 ! N-oxide [Term] id: CHEBI:26509 name: quinoline alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "quinoline alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:26513 name: quinolines namespace: chebi_ontology def: "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring." [] subset: 3_STAR is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26518 name: quinuclidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:26519 name: radical namespace: chebi_ontology def: "A molecular entity possessing an unpaired electron." [] subset: 3_STAR synonym: "free radical" RELATED [ChEBI] synonym: "freies Radikal" RELATED [ChEBI] synonym: "radical" EXACT IUPAC_NAME [IUPAC] synonym: "radical libre" RELATED [ChEBI] synonym: "radicales libres" RELATED [ChEBI] synonym: "radicals" RELATED [IUPAC] synonym: "Radikal" RELATED [ChEBI] synonym: "Radikale" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:26523 name: reactive oxygen species namespace: chebi_ontology def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." [] subset: 3_STAR synonym: "ROS" RELATED [ChEBI] xref: Wikipedia:Reactive_oxygen_species is_a: CHEBI:25806 ! oxygen molecular entity [Term] id: CHEBI:26556 name: 1-ribosylimidazolecarboxamide namespace: chebi_ontology subset: 3_STAR synonym: "1-ribosylimidazolecarboxamides" RELATED [ChEBI] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37293 ! 1-ribosylimidazole [Term] id: CHEBI:26558 name: ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate relationship: is_conjugate_acid_of CHEBI:63165 ! ribonucleoside monophosphate oxoanion [Term] id: CHEBI:26561 name: ribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26562 ! ribose phosphate is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26562 name: ribose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribose phosphate" EXACT [ChEBI] synonym: "ribose phosphates" RELATED [ChEBI] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:26588 name: 1,3,5-triazines namespace: chebi_ontology def: "Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure." [] subset: 3_STAR synonym: "s-triazines" RELATED [ChEBI] is_a: CHEBI:38102 ! triazines [Term] id: CHEBI:26605 name: saponin namespace: chebi_ontology alt_id: CHEBI:60583 def: "A glycoside that is a compound containing one or more hydrophilic glycoside moieties combined with a lipophilic triterpenoid or steroid derivative. Found in particular abundance in plant species." [] subset: 3_STAR synonym: "sapogenin glycoside" RELATED [ChEBI] synonym: "sapogenin glycosides" RELATED [ChEBI] synonym: "saponins" RELATED [ChEBI] is_a: CHEBI:24400 ! glycoside relationship: has_functional_parent CHEBI:26606 ! sapogenin relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:26606 name: sapogenin namespace: chebi_ontology def: "Any organic polycyclic compound that is the aglycon moiety of a saponin; sapogenins may be steroids or triterpenoids." [] subset: 3_STAR synonym: "sapogenin" EXACT [ChEBI] synonym: "sapogenins" RELATED [ChEBI] is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:26607 name: saturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] subset: 3_STAR synonym: "saturated fatty acid" EXACT [ChEBI] synonym: "saturated fatty acids" RELATED [ChEBI] synonym: "SFA" RELATED [ChEBI] synonym: "SFAs" RELATED [ChEBI] xref: PMID:16492686 {source="Europe PMC"} xref: PMID:19763019 {source="Europe PMC"} xref: PMID:20237329 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26628 name: selenium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "selenium molecular entities" RELATED [ChEBI] synonym: "selenium molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:27568 ! selenium atom [Term] id: CHEBI:26629 name: selenoamino acid namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25712 ! organoselenium compound [Term] id: CHEBI:2663 name: amiodarone namespace: chebi_ontology def: "A member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias." [] subset: 3_STAR synonym: "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone" EXACT IUPAC_NAME [IUPAC] synonym: "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran" RELATED [ChemIDplus] synonym: "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone" RELATED [ChemIDplus] synonym: "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran" RELATED [ChemIDplus] synonym: "amiodarona" RELATED INN [ChemIDplus] synonym: "Amiodarone" EXACT [KEGG_COMPOUND] synonym: "amiodaronum" RELATED INN [ChemIDplus] xref: Beilstein:1271711 {source="Beilstein"} xref: CAS:1951-25-3 {source="ChemIDplus"} xref: CAS:1951-25-3 {source="KEGG COMPOUND"} xref: Drug_Central:176 {source="DrugCentral"} xref: DrugBank:DB01118 xref: HMDB:HMDB0015250 xref: KEGG:C06823 xref: KEGG:D02910 xref: LINCS:LSM-2379 xref: Patent:CA2826272 xref: Patent:TW201400111 xref: PMID:10188629 {source="Europe PMC"} xref: PMID:16479044 {source="Europe PMC"} xref: PMID:18368867 {source="Europe PMC"} xref: Wikipedia:Amiodarone is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:35554 ! cardiovascular drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H29I2NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IYIKLHRQXLHMJQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "645.31160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "645.02368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" xsd:string [Term] id: CHEBI:26642 name: selenous acid namespace: chebi_ontology subset: 3_STAR synonym: "[SeO(OH)2]" RELATED [IUPAC] synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC] synonym: "selenige Saeure" RELATED [ChEBI] synonym: "selenious acid" RELATED [ChemIDplus] synonym: "selenous acid" EXACT [ChEBI] synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-00-8 {source="ChemIDplus"} xref: Gmelin:25856 {source="Gmelin"} is_a: CHEBI:33489 ! selenium oxoacid relationship: is_conjugate_acid_of CHEBI:29924 ! hydrogenselenite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O3Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MCAHWIHFGHIESP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.97408" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.91692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[Se](O)=O" xsd:string [Term] id: CHEBI:26645 name: semiochemical namespace: chebi_ontology def: "A molecular messenger released by an organism that affects the behaviour within or between species." [] subset: 3_STAR synonym: "semiochemicals" RELATED [ChEBI] xref: Wikipedia:Semiochemical is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:26649 name: serine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of serine by a heteroatom. The definition normally excludes peptides containing serine residues." [] subset: 3_STAR synonym: "serine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:17822 ! serine [Term] id: CHEBI:26650 name: serine family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from 3-phosphoglycerate (i.e. serine, glycine, cysteine and homocysteine). A closed class." [] subset: 3_STAR synonym: "3-phosphoglycerate family amino acid" RELATED [ChEBI] synonym: "3-phosphoglycerate family amino acids" RELATED [ChEBI] synonym: "serine family amino acids" RELATED [ChEBI] xref: PMID:20709681 {source="Europe PMC"} is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:26666 name: short-chain fatty acid namespace: chebi_ontology def: "An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid." [] subset: 3_STAR synonym: "SCFA" RELATED [ChEBI] synonym: "SCFAs" RELATED [ChEBI] synonym: "short-chain fatty acids" RELATED [ChEBI] xref: PMID:16633129 {source="Europe PMC"} xref: PMID:16870803 {source="Europe PMC"} xref: PMID:18203540 {source="Europe PMC"} xref: PMID:20148677 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58951 ! short-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI:26672 name: siderophore namespace: chebi_ontology def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." [] subset: 3_STAR synonym: "ferrioxamine" RELATED [ChEBI] synonym: "ferrioxamines" RELATED [ChEBI] synonym: "ironophore" RELATED [ChEBI] synonym: "siderochrome" RELATED [ChEBI] synonym: "siderochromes" RELATED [ChEBI] synonym: "siderophore" EXACT IUPAC_NAME [IUPAC] synonym: "siderophores" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor is_a: CHEBI:24028 ! iron(3+) chelator is_a: CHEBI:24874 ! iron ionophore [Term] id: CHEBI:26677 name: silicon molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "silicon compounds" RELATED [ChEBI] synonym: "silicon molecular entities" RELATED [ChEBI] synonym: "silicon molecular entity" EXACT [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27573 ! silicon atom [Term] id: CHEBI:26708 name: sodium atom namespace: chebi_ontology subset: 3_STAR synonym: "11Na" RELATED [IUPAC] synonym: "Na" RELATED [IUPAC] synonym: "Natrium" RELATED [ChemIDplus] synonym: "natrium" RELATED [IUPAC] synonym: "sodio" RELATED [ChemIDplus] synonym: "sodium" EXACT IUPAC_NAME [IUPAC] synonym: "sodium" RELATED [ChEBI] xref: CAS:7440-23-5 {source="ChemIDplus"} xref: Gmelin:16221 {source="Gmelin"} xref: KEGG:C01330 xref: WebElements:Na is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KEAYESYHFKHZAL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na]" xsd:string [Term] id: CHEBI:26710 name: sodium chloride namespace: chebi_ontology def: "An inorganic chloride salt having sodium(1+) as the counterion." [] subset: 3_STAR synonym: "chlorure de sodium" RELATED [ChEBI] synonym: "cloruro sodico" RELATED [ChEBI] synonym: "common salt" RELATED [ChemIDplus] synonym: "halite" RELATED [NIST_Chemistry_WebBook] synonym: "Kochsalz" RELATED [ChEBI] synonym: "NaCl" RELATED [IUPAC] synonym: "natrii chloridum" RELATED [ChEBI] synonym: "Natriumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "rock salt" RELATED [ChemIDplus] synonym: "salt" RELATED [ChemIDplus] synonym: "sodium chloride" EXACT [ChEBI] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "table salt" RELATED [ChemIDplus] xref: Beilstein:3534976 {source="Beilstein"} xref: CAS:7647-14-5 {source="ChemIDplus"} xref: CAS:7647-14-5 {source="NIST Chemistry WebBook"} xref: CAS:7647-14-5 {source="KEGG COMPOUND"} xref: Gmelin:13673 {source="Gmelin"} xref: KEGG:C13563 xref: KEGG:D02056 xref: MetaCyc:NACL xref: PPDB:595 xref: Reaxys:3534976 {source="Reaxys"} xref: Wikipedia:Sodium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:149552 ! emetic relationship: has_role CHEBI:79314 ! flame retardant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.Na/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAPWRFPIFSIZLT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.44247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.95862" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Cl-]" xsd:string [Term] id: CHEBI:26712 name: sodium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sodium compounds" RELATED [ChEBI] synonym: "sodium molecular entities" RELATED [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26708 ! sodium atom [Term] id: CHEBI:26714 name: sodium salt namespace: chebi_ontology def: "Any alkali metal salt having sodium(1+) as the cation." [] subset: 3_STAR synonym: "Natriumsalz" RELATED [ChEBI] synonym: "Natriumsalze" RELATED [ChEBI] synonym: "sodium salts" RELATED [ChEBI] is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29101 ! sodium(1+) [Term] id: CHEBI:26739 name: sphingolipid namespace: chebi_ontology def: "Sphingolipids are a complex family of compounds that share a common structural feature, a sphingoid base backbone." [] subset: 3_STAR synonym: "sphingolipids" RELATED [ChEBI] is_a: CHEBI:18059 ! lipid is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:26764 name: steroid hormone namespace: chebi_ontology def: "Any steroid that acts as hormone." [] subset: 3_STAR synonym: "hormona esteroide" RELATED [ChEBI] synonym: "hormonas esteroideas" RELATED [ChEBI] synonym: "hormone steroide" RELATED [ChEBI] synonym: "hormones steroides" RELATED [ChEBI] synonym: "steroid hormones" RELATED [ChEBI] synonym: "Steroidhormon" RELATED [ChEBI] synonym: "Steroidhormone" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:26775 name: stilbene namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus] synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [ChemIDplus] synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [ChEBI] synonym: "1,2-diphenylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,beta-diphenylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "stilbene" EXACT [ChemIDplus] xref: Beilstein:1904445 {source="ChemIDplus"} xref: CAS:588-59-0 {source="NIST Chemistry WebBook"} xref: CAS:588-59-0 {source="ChemIDplus"} xref: Gmelin:67845 {source="Gmelin"} xref: Wikipedia:Stilbene is_a: CHEBI:22712 ! benzenes is_a: CHEBI:78840 ! olefinic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PJANXHGTPQOBST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.24508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:26776 name: stilbenoid namespace: chebi_ontology def: "Any olefinic compound characterised by a 1,2-diphenylethylene backbone." [] subset: 3_STAR synonym: "stilbenes" RELATED [ChEBI] synonym: "stilbenoids" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:78840 ! olefinic compound [Term] id: CHEBI:26789 name: streptothricin namespace: chebi_ontology def: "An N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine." [] subset: 3_STAR synonym: "racemomycins" RELATED [ChEBI] synonym: "streptothricins" RELATED [ChEBI] synonym: "yazumycins" RELATED [ChEBI] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:24436 ! guanidines is_a: CHEBI:24995 ! lactam relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H12N2O)1-7.C13H22N6O7" xsd:string [Term] id: CHEBI:26806 name: succinate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of succinic acid." [] subset: 3_STAR synonym: "succinate anion" RELATED [ChEBI] synonym: "succinates" RELATED [ChEBI] synonym: "succinic acid anion" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion [Term] id: CHEBI:26816 name: carbohydrate phosphate namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:26819 name: sulfuric ester namespace: chebi_ontology def: "An ester of an alcohol and sulfuric acid." [] subset: 3_STAR synonym: "sulfate ester" RELATED [ChEBI] synonym: "sulfuric acid ester" RELATED [ChEBI] synonym: "sulfuric acid esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester is_a: CHEBI:37826 ! sulfuric acid derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OS(=O)(=O)O[*]" xsd:string [Term] id: CHEBI:2682 name: amphotericin B namespace: chebi_ontology alt_id: CHEBI:106303 alt_id: CHEBI:566395 def: "A macrolide antibiotic used to treat potentially life-threatening fungal infections." [] subset: 3_STAR synonym: "(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "amfotericina B" RELATED INN [ChemIDplus] synonym: "AMPH-B" RELATED [DrugBank] synonym: "amphotericin B" RELATED INN [KEGG_DRUG] synonym: "Amphotericine B" RELATED [DrugBank] synonym: "amphotericine B" RELATED INN [ChemIDplus] synonym: "amphotericinum B" RELATED INN [ChemIDplus] synonym: "Liposomal Amphotericin B" RELATED [DrugBank] xref: Beilstein:4645978 {source="Beilstein"} xref: CAS:1397-89-3 {source="ChemIDplus"} xref: CAS:1397-89-3 {source="DrugBank"} xref: CAS:1397-89-3 {source="KEGG COMPOUND"} xref: CAS:1397-89-3 {source="KEGG DRUG"} xref: Drug_Central:197 {source="DrugCentral"} xref: DrugBank:DB00681 xref: KEGG:C06573 xref: KEGG:D00203 xref: LIPID_MAPS_instance:LMPK06000002 {source="LIPID MAPS"} xref: Patent:US2908611 xref: PMID:11429202 {source="Europe PMC"} xref: PMID:11930683 {source="Europe PMC"} xref: PMID:15793154 {source="Europe PMC"} xref: PMID:16120633 {source="Europe PMC"} xref: PMID:16793999 {source="Europe PMC"} xref: PMID:1732516 {source="ChEMBL"} xref: PMID:17507115 {source="ChEMBL"} xref: PMID:33846129 {source="Europe PMC"} xref: Reaxys:4645978 {source="Reaxys"} xref: Wikipedia:Amphotericin_B is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:26177 ! polyene antibiotic is_a: CHEBI:87113 ! antibiotic antifungal drug relationship: has_role CHEBI:171664 ! antiamoebic agent relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H73NO17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "APKFDSVGJQXUKY-INPOYWNPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "924.07900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "923.48785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" xsd:string [Term] id: CHEBI:26820 name: sulfates namespace: chebi_ontology def: "Salts and esters of sulfuric acid" [] subset: 3_STAR synonym: "sulfates" EXACT [ChEBI] synonym: "sulfuric acid derivative" RELATED [ChEBI] synonym: "sulphates" RELATED [ChEBI] is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:26822 name: sulfide namespace: chebi_ontology def: "Any sulfur molecular entity that involves either covalently bonded or anionic sulfur." [] subset: 3_STAR synonym: "sulphides" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26830 name: sulfonium compound namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26833 name: sulfur atom namespace: chebi_ontology subset: 3_STAR synonym: "16S" RELATED [IUPAC] synonym: "azufre" RELATED [ChEBI] synonym: "Elemental sulfur" RELATED [KEGG_COMPOUND] synonym: "S" RELATED [KEGG_COMPOUND] synonym: "S" RELATED [IUPAC] synonym: "Schwefel" RELATED [ChEBI] synonym: "soufre" RELATED [ChEBI] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC] synonym: "sulfur" RELATED [ChEBI] synonym: "sulfur" RELATED [UniProt] synonym: "sulphur" RELATED [ChEBI] synonym: "theion" RELATED [IUPAC] xref: CAS:7704-34-9 {source="ChemIDplus"} xref: CAS:7704-34-9 {source="NIST Chemistry WebBook"} xref: KEGG:C00087 xref: KEGG:D06527 xref: PPDB:605 xref: WebElements:S is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NINIDFKCEFEMDL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S]" xsd:string [Term] id: CHEBI:26834 name: sulfur-containing amino acid namespace: chebi_ontology subset: 3_STAR synonym: "sulfur-containing amino acids" RELATED [ChEBI] is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63470 ! sulfur-containing amino-acid anion [Term] id: CHEBI:26835 name: sulfur molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sulfur molecular entities" RELATED [ChEBI] synonym: "sulfur molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:26833 ! sulfur atom [Term] id: CHEBI:26836 name: sulfuric acid namespace: chebi_ontology def: "A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom." [] subset: 3_STAR synonym: "[S(OH)2O2]" RELATED [MolBase] synonym: "[SO2(OH)2]" RELATED [IUPAC] synonym: "Acide sulfurique" RELATED [ChemIDplus] synonym: "Acido sulfurico" RELATED [ChemIDplus] synonym: "Acidum sulfuricum" RELATED [ChemIDplus] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "H2SO4" RELATED [IUPAC] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] synonym: "Schwefelsaeureloesungen" RELATED [ChemIDplus] synonym: "Sulfuric acid" EXACT [KEGG_COMPOUND] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC] synonym: "sulfuric acid" EXACT [ChEBI] synonym: "sulphuric acid" RELATED [MolBase] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7664-93-9 {source="ChemIDplus"} xref: CAS:7664-93-9 {source="KEGG COMPOUND"} xref: CAS:7664-93-9 {source="NIST Chemistry WebBook"} xref: Gmelin:2122 {source="Gmelin"} xref: KEGG:C00059 xref: KEGG:D05963 xref: KNApSAcK:C00007530 xref: MolBase:4 xref: PMID:13568755 {source="Europe PMC"} xref: PMID:16122922 {source="Europe PMC"} xref: PMID:19397353 {source="Europe PMC"} xref: PMID:22047659 {source="Europe PMC"} xref: PMID:22136045 {source="Europe PMC"} xref: PMID:22204399 {source="Europe PMC"} xref: PMID:22267186 {source="Europe PMC"} xref: PMID:22296037 {source="Europe PMC"} xref: PMID:22364556 {source="Europe PMC"} xref: PMID:22435616 {source="Europe PMC"} xref: PPDB:606 xref: Reaxys:2037554 {source="Reaxys"} xref: Wikipedia:Sulfuric_acid is_a: CHEBI:33402 ! sulfur oxoacid relationship: has_role CHEBI:35223 ! catalyst relationship: is_conjugate_acid_of CHEBI:45696 ! hydrogensulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.07948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.96738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OS(=O)(=O)O[H]" xsd:string [Term] id: CHEBI:26872 name: terpene ketone namespace: chebi_ontology def: "Any terpenoid which contains a keto group." [] subset: 3_STAR is_a: CHEBI:17087 ! ketone is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26873 name: terpenoid namespace: chebi_ontology def: "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] subset: 3_STAR synonym: "Terpenoid" EXACT [ChEBI] synonym: "terpenoide" RELATED [IUPAC] synonym: "terpenoides" RELATED [IUPAC] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Terpenoid is_a: CHEBI:24913 ! isoprenoid relationship: has_parent_hydride CHEBI:35186 ! terpene [Term] id: CHEBI:26875 name: terpenyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "terpenyl phosphates" RELATED [ChEBI] is_a: CHEBI:26873 ! terpenoid is_a: CHEBI:37841 ! isoprenoid phosphate [Term] id: CHEBI:26878 name: tertiary alcohol namespace: chebi_ontology def: "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it." [] subset: 3_STAR synonym: "tertiary alcohol" EXACT [ChEBI] synonym: "tertiary alcohols" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7OR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.09780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.04969" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C[*])(C[*])C[*]" xsd:string [Term] id: CHEBI:26888 name: tetrachlorobenzene namespace: chebi_ontology def: "Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions." [] subset: 3_STAR synonym: "Tetrachlorbenzol" RELATED [ChEBI] synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC] xref: CAS:12408-10-5 {source="ChemIDplus"} is_a: CHEBI:23132 ! chlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H2Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "215.892" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.89106" xsd:string [Term] id: CHEBI:26893 name: tetracyclic triterpenoid namespace: chebi_ontology def: "Any triterpenoid consisting of a tetracyclic skeleton." [] subset: 3_STAR synonym: "tetracyclic triterpenoids" RELATED [ChEBI] is_a: CHEBI:177333 ! organic tetracyclic compound is_a: CHEBI:36615 ! triterpenoid [Term] id: CHEBI:26895 name: tetracyclines namespace: chebi_ontology def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." [] subset: 3_STAR is_a: CHEBI:26188 ! polyketide relationship: has_parent_hydride CHEBI:32600 ! tetracene relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:26912 name: oxolanes namespace: chebi_ontology def: "Any oxacycle having an oxolane (tetrahydrofuran) skeleton." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26932 name: tetrapyrrole namespace: chebi_ontology def: "A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next." [] subset: 3_STAR synonym: "a tetrapyrrole" RELATED [UniProt] synonym: "tetrapyrrole" EXACT IUPAC_NAME [IUPAC] synonym: "tetrapyrroles" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:26948 name: vitamin B1 namespace: chebi_ontology def: "Any member of the group of 1,3-thiazolium cations that exhibit biological activity against vitamin B1 deficiency in animals. Symptoms of vitamin B1 deficiency include constipation, loss of apetite, fatigue, nausea, delirium, blurry vision and muscle weakness. Severe vitamin B1 deficiency can also lead to a disease known as beriberi. Vitamin B1 consists of the vitamer thiamin and its acid, aldehyde and phosphorylated derivatives (and their corresponding ionized, salt and hydrate forms)." [] subset: 3_STAR synonym: "thiamine" RELATED [ChEBI] synonym: "thiamines" RELATED [ChEBI] synonym: "thiamins" RELATED [ChEBI] synonym: "vitamin B1" EXACT [ChEBI] synonym: "vitamin B1 vitamer" RELATED [ChEBI] synonym: "vitamin B1 vitamers" RELATED [ChEBI] synonym: "vitamins B1" RELATED [ChEBI] xref: PMID:28859374 {source="Europe PMC"} xref: PMID:32554808 {source="Europe PMC"} is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:63048 ! 1,3-thiazolium cation is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:26953 name: thioadenosine namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22260 ! adenosines is_a: CHEBI:33261 ! organosulfur compound relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:26959 name: thiocarboxylic ester namespace: chebi_ontology def: "An ester in which one or both oxygens of an ester group have been replaced by divalent sulfur." [] subset: 3_STAR synonym: "thiocarboxylic esters" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26961 name: thiophenes namespace: chebi_ontology def: "Compounds containing at least one thiophene ring." [] subset: 3_STAR is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:26979 name: organic heterotricyclic compound namespace: chebi_ontology def: "An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms." [] subset: 3_STAR synonym: "heterotricyclic compounds" RELATED [ChEBI] synonym: "organic heterotricyclic compounds" RELATED [ChEBI] is_a: CHEBI:36688 ! heterotricyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound [Term] id: CHEBI:26986 name: threonine namespace: chebi_ontology def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group." [] subset: 3_STAR synonym: "Threonin" RELATED [ChEBI] synonym: "threonine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8204750 {source="Beilstein"} xref: CAS:80-68-2 {source="NIST Chemistry WebBook"} xref: CAS:80-68-2 {source="ChemIDplus"} xref: PMID:11379295 {source="Europe PMC"} xref: PMID:15221503 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Wikipedia:Threonine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:38263 ! 2-amino-3-hydroxybutanoic acid relationship: has_part CHEBI:50341 ! 1-hydroxyethyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32832 ! threoninate relationship: is_conjugate_base_of CHEBI:32833 ! threoninium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.119" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string [Term] id: CHEBI:27001 name: thymidine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "thymidine phosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_functional_parent CHEBI:17748 ! thymidine [Term] id: CHEBI:27007 name: tin atom namespace: chebi_ontology subset: 3_STAR synonym: "50Sn" RELATED [IUPAC] synonym: "estano" RELATED [ChEBI] synonym: "etain" RELATED [ChEBI] synonym: "Sn" RELATED [IUPAC] synonym: "stannum" RELATED [IUPAC] synonym: "tin" EXACT IUPAC_NAME [IUPAC] synonym: "tin" RELATED [ChEBI] synonym: "Zinn" RELATED [ChemIDplus] xref: CAS:7440-31-5 {source="ChemIDplus"} xref: UM-BBD_compID:c0585 {source="UM-BBD"} xref: WebElements:Sn is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ATJFFYVFTNAWJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.71000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.90220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sn]" xsd:string [Term] id: CHEBI:27008 name: tin molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "tin compounds" RELATED [ChEBI] synonym: "tin molecular entities" RELATED [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27007 ! tin atom [Term] id: CHEBI:27024 name: toluenes namespace: chebi_ontology def: "Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes [Term] id: CHEBI:27026 name: toxin namespace: chebi_ontology def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] subset: 3_STAR synonym: "toxin" EXACT IUPAC_NAME [IUPAC] synonym: "toxins" RELATED [ChEBI] xref: Wikipedia:Toxin is_a: CHEBI:25212 ! metabolite is_a: CHEBI:64909 ! poison [Term] id: CHEBI:27027 name: micronutrient namespace: chebi_ontology def: "Any nutrient required in small quantities by organisms throughout their life in order to orchestrate a range of physiological functions." [] subset: 3_STAR synonym: "micronutrients" RELATED [ChEBI] synonym: "trace elements" RELATED [ChEBI] xref: Wikipedia:Micronutrient is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:27081 name: transition element atom namespace: chebi_ontology def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] subset: 3_STAR synonym: "metal de transicion" RELATED [ChEBI] synonym: "metal de transition" RELATED [ChEBI] synonym: "metales de transicion" RELATED [ChEBI] synonym: "metaux de transition" RELATED [ChEBI] synonym: "transition element" EXACT IUPAC_NAME [IUPAC] synonym: "transition element" RELATED [ChEBI] synonym: "transition elements" RELATED [ChEBI] synonym: "transition metal" RELATED [ChEBI] synonym: "transition metals" RELATED [ChEBI] synonym: "Uebergangselement" RELATED [ChEBI] synonym: "Uebergangsmetalle" RELATED [ChEBI] is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:27082 name: trehalose namespace: chebi_ontology def: "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose." [] subset: 3_STAR is_a: CHEBI:131401 ! hexopyranosyl hexopyranoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDTRYLNUVZCQOY-MFAKQEFJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:27084 name: trehalose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "trehalose phosphates" RELATED [ChEBI] is_a: CHEBI:23843 ! disaccharide phosphate [Term] id: CHEBI:27086 name: tributylstannane namespace: chebi_ontology subset: 3_STAR synonym: "[Sn(Bu)3H]" RELATED [ChEBI] synonym: "SnBu3H" RELATED [IUPAC] synonym: "TBT" RELATED [UM-BBD] synonym: "Tri-n-butyltin" RELATED [UM-BBD] synonym: "Tri-n-butyltin hydride" RELATED [NIST_Chemistry_WebBook] synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC] synonym: "Tributyltin" RELATED [ChemIDplus] xref: Beilstein:3587329 {source="Beilstein"} xref: CAS:688-73-3 {source="NIST Chemistry WebBook"} xref: CAS:688-73-3 {source="ChemIDplus"} xref: Gmelin:4258 {source="Gmelin"} xref: UM-BBD_compID:c0579 {source="UM-BBD"} is_a: CHEBI:25717 ! organotin compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H28Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DBGVGMSCBYYSLD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.06072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Sn](CCCC)(CCCC)CCCC" xsd:string [Term] id: CHEBI:27092 name: tricarboxylic acid trianion namespace: chebi_ontology subset: 3_STAR synonym: "tricarboxylate" RELATED [ChEBI] synonym: "tricarboxylates" RELATED [ChEBI] synonym: "tricarboxylic acid trianions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion is_a: CHEBI:38717 ! carboxylic acid trianion [Term] id: CHEBI:27093 name: tricarboxylic acid namespace: chebi_ontology def: "An oxoacid containing three carboxy groups." [] subset: 3_STAR synonym: "Tricarbonsaeure" RELATED [ChEBI] synonym: "tricarboxylic acids" RELATED [ChEBI] synonym: "Trikarbonsaeure" RELATED [ChEBI] xref: Wikipedia:Tricarboxylic_acid is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35753 ! tricarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3O6R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.99296" xsd:string [Term] id: CHEBI:27134 name: trimethylxanthine namespace: chebi_ontology subset: 3_STAR synonym: "trimethylxanthines" RELATED [ChEBI] is_a: CHEBI:25348 ! methylxanthine [Term] id: CHEBI:27136 name: triol namespace: chebi_ontology def: "A chemical compound containing three hydroxy groups." [] subset: 3_STAR synonym: "triols" RELATED [ChEBI] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:27137 name: triose namespace: chebi_ontology def: "A monosaccharide containing three carbon atoms, which is important in respiration. Only two trioses occur naturally: the aldotriose glyceraldehyde and the ketotriose dihydroxyacetone." [] subset: 3_STAR synonym: "triose" EXACT [ChEBI] synonym: "trioses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:27150 name: trisaccharide namespace: chebi_ontology subset: 3_STAR synonym: "trisaccharides" RELATED [ChEBI] xref: Wikipedia:Trisaccharide is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:27162 name: tryptamines namespace: chebi_ontology def: "Tryptamine and its substitution derivatives." [] subset: 3_STAR is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:27171 name: organic heterobicyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heterobicyclic compounds" RELATED [ChEBI] synonym: "organic heterobicyclic compounds" RELATED [ChEBI] is_a: CHEBI:33672 ! heterobicyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:27207 name: univalent carboacyl group namespace: chebi_ontology def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] subset: 3_STAR synonym: "univalent acyl group" RELATED [ChEBI] synonym: "univalent carboacyl groups" RELATED [ChEBI] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI] is_a: CHEBI:37838 ! carboacyl group [Term] id: CHEBI:27208 name: unsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing at least one C=C or C#C bond." [] subset: 3_STAR synonym: "alkene acid" RELATED [ChEBI] synonym: "olefinic acid" RELATED [ChEBI] synonym: "unsaturated fatty acids" RELATED [LIPID_MAPS] synonym: "unsaturated fatty acids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMFA0103 {source="LIPID MAPS"} xref: PMID:5322381 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:2580 ! unsaturated fatty acid anion [Term] id: CHEBI:27232 name: uridine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "uridine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:27237 ! uridine phosphate [Term] id: CHEBI:27237 name: uridine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "uridine phosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_functional_parent CHEBI:27242 ! uridines [Term] id: CHEBI:27242 name: uridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:27266 name: valine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group." [] subset: 3_STAR synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC] synonym: "DL-valine" RELATED [ChEBI] synonym: "Hval" RELATED [IUPAC] synonym: "Valin" RELATED [ChEBI] synonym: "valina" RELATED [ChEBI] synonym: "valine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:506689 {source="Beilstein"} xref: CAS:516-06-3 {source="ChemIDplus"} xref: CAS:516-06-3 {source="NIST Chemistry WebBook"} xref: CAS:516-06-3 {source="KEGG COMPOUND"} xref: Gmelin:49877 {source="Gmelin"} xref: KEGG:C16436 xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:506689 {source="Reaxys"} xref: Wikipedia:Valine is_a: CHEBI:22918 ! branched-chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30353 ! isopropyl group relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32859 ! valinate relationship: is_conjugate_base_of CHEBI:32860 ! valinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(N)C(O)=O" xsd:string [Term] id: CHEBI:27273 name: vanadic acid namespace: chebi_ontology subset: 3_STAR synonym: "[VO(OH)3]" RELATED [IUPAC] synonym: "H3VO4" RELATED [IUPAC] synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC] synonym: "Vanadiumsaeure" RELATED [ChEBI] xref: Gmelin:82029 {source="Gmelin"} is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:36265 ! transition element oxoacid relationship: is_conjugate_acid_of CHEBI:35169 ! dihydrogenvanadate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O4V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQEVDHBJGNOKKO-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.96292" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.94709" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[V](=O)(O[H])O[H]" xsd:string [Term] id: CHEBI:27275 name: vanadium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "vanadium compounds" RELATED [ChEBI] synonym: "vanadium molecular entities" RELATED [ChEBI] synonym: "vanadium molecular entity" EXACT [ChEBI] is_a: CHEBI:33746 ! vanadium group molecular entity relationship: has_part CHEBI:27698 ! vanadium atom [Term] id: CHEBI:27283 name: very long-chain fatty acid namespace: chebi_ontology def: "A fatty acid which has a chain length greater than C22. Very long-chain fatty acids which have a chain length greater than C27 are also known as ultra-long-chain fatty acids." [] subset: 3_STAR synonym: "higher fatty acid" RELATED [ChEBI] synonym: "very long-chain fatty acids" RELATED [ChEBI] synonym: "VLCFA" RELATED [ChEBI] synonym: "VLCFAs" RELATED [ChEBI] xref: LIPID_MAPS_instance:LMFA01010025 {source="LIPID MAPS"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58950 ! very long-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI:27306 name: vitamin B6 namespace: chebi_ontology def: "Any member of the group of pyridines that exhibit biological activity against vitamin B6 deficiency. Vitamin B6 deficiency is associated with microcytic anemia, electroencephalographic abnormalities, dermatitis with cheilosis (scaling on the lips and cracks at the corners of the mouth) and glossitis (swollen tongue), depression and confusion, and weakened immune function. Vitamin B6 consists of the vitamers pyridoxine, pyridoxal, and pyridoxamine and their respective 5'-phosphate esters (and includes their corresponding ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-6" RELATED [JCBN] synonym: "Vitamin B6" EXACT [ChEBI] synonym: "vitamin B6 vitamer" RELATED [ChEBI] synonym: "vitamin B6 vitamers" RELATED [ChEBI] synonym: "vitamina B6" RELATED [ChEBI] synonym: "vitamine B6" RELATED [ChEBI] synonym: "vitamins B6" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:27311 name: volatile oil component namespace: chebi_ontology def: "Any plant metabolite that is found naturally as a component of a volatile oil." [] subset: 3_STAR synonym: "essential oil component" RELATED [ChEBI] synonym: "essential oil components" RELATED [ChEBI] synonym: "ethereal oil component" RELATED [ChEBI] synonym: "ethereal oil components" RELATED [ChEBI] synonym: "volatile oil components" RELATED [ChEBI] xref: Wikipedia:Essential_oil is_a: CHEBI:76924 ! plant metabolite [Term] id: CHEBI:27314 name: water-soluble vitamin (role) namespace: chebi_ontology def: "Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine." [] subset: 3_STAR synonym: "wasserloesliche Vitamine" RELATED [ChEBI] synonym: "water-soluble vitamin" RELATED [ChEBI] synonym: "water-soluble vitamins" RELATED [ChEBI] is_a: CHEBI:33229 ! vitamin (role) [Term] id: CHEBI:27363 name: zinc atom namespace: chebi_ontology subset: 3_STAR synonym: "30Zn" RELATED [IUPAC] synonym: "cinc" RELATED [ChEBI] synonym: "zinc" EXACT IUPAC_NAME [IUPAC] synonym: "zinc" RELATED [ChEBI] synonym: "zincum" RELATED [ChEBI] synonym: "Zink" RELATED [ChEBI] synonym: "Zn" RELATED [IUPAC] synonym: "Zn(II)" RELATED [KEGG_COMPOUND] synonym: "Zn2+" RELATED [KEGG_COMPOUND] xref: CAS:7440-66-6 {source="ChemIDplus"} xref: CAS:7440-66-6 {source="KEGG COMPOUND"} xref: Gmelin:16321 {source="Gmelin"} xref: KEGG:C00038 xref: PDBeChem:ZN xref: WebElements:Zn is_a: CHEBI:33340 ! zinc group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCHKCACWOHOZIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "65.39000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.92914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Zn]" xsd:string [Term] id: CHEBI:27364 name: zinc molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc compounds" RELATED [ChEBI] synonym: "zinc molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:27363 ! zinc atom [Term] id: CHEBI:27365 name: zinc ion namespace: chebi_ontology subset: 3_STAR synonym: "zinc ion" EXACT [ChEBI] synonym: "zinc ions" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:37253 ! elemental zinc [Term] id: CHEBI:27369 name: zwitterion namespace: chebi_ontology def: "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." [] subset: 3_STAR synonym: "compose zwitterionique" RELATED [IUPAC] synonym: "compuestos zwitterionicos" RELATED [IUPAC] synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC] synonym: "zwitteriones" RELATED [IUPAC] synonym: "zwitterionic compounds" RELATED [IUPAC] synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51151 ! dipolar compound [Term] id: CHEBI:27376 name: methanesulfonic acid namespace: chebi_ontology alt_id: CHEBI:6813 def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl." [] subset: 3_STAR synonym: "Methanesulfonic acid" EXACT [KEGG_COMPOUND] synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Methansulfonsaeure" RELATED [ChEBI] synonym: "methylsulfonic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1446024 {source="Beilstein"} xref: CAS:75-75-2 {source="KEGG COMPOUND"} xref: CAS:75-75-2 {source="ChemIDplus"} xref: CAS:75-75-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1681 {source="Gmelin"} xref: KEGG:C11145 xref: MetaCyc:CPD-3746 xref: PMID:24304088 {source="Europe PMC"} xref: PMID:24593036 {source="Europe PMC"} xref: Reaxys:1446024 {source="Reaxys"} xref: Wikipedia:Methanesulfonic_acid is_a: CHEBI:47901 ! alkanesulfonic acid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:25224 ! methanesulfonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFVFQIVMOAPDHO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.10666" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.98812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(O)(=O)=O" xsd:string [Term] id: CHEBI:27380 name: (1->6)-beta-D-glucan namespace: chebi_ontology alt_id: CHEBI:18950 alt_id: CHEBI:560 subset: 3_STAR synonym: "(1->6)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC] synonym: "1,6-beta-D-Glucan" RELATED [KEGG_COMPOUND] xref: KEGG:C02493 is_a: CHEBI:28793 ! beta-D-glucan relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H10O5)nH2O" xsd:string [Term] id: CHEBI:27477 name: D-valine namespace: chebi_ontology alt_id: CHEBI:21112 alt_id: CHEBI:4261 def: "The D-enantiomer of valine." [] subset: 3_STAR synonym: "(2R)-2-amino-3-methylbutanoic acid" RELATED [IUPAC] synonym: "(R)-2-Amino-3-methylbutyric acid" RELATED [KEGG_COMPOUND] synonym: "(R)-valine" RELATED [NIST_Chemistry_WebBook] synonym: "D-Valin" RELATED [ChEBI] synonym: "D-Valine" EXACT [KEGG_COMPOUND] synonym: "D-valine" EXACT IUPAC_NAME [IUPAC] synonym: "DVA" RELATED [PDBeChem] xref: Beilstein:1721135 {source="Beilstein"} xref: CAS:640-68-6 {source="NIST Chemistry WebBook"} xref: CAS:640-68-6 {source="KEGG COMPOUND"} xref: CAS:640-68-6 {source="ChemIDplus"} xref: Gmelin:82413 {source="Gmelin"} xref: KEGG:C06417 xref: MetaCyc:CPD-3642 xref: PDBeChem:DVA xref: PMID:13465080 {source="Europe PMC"} xref: PMID:23085840 {source="Europe PMC"} xref: PMID:236834 {source="Europe PMC"} xref: PMID:7118128 {source="Europe PMC"} xref: Reaxys:1721135 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27266 ! valine relationship: is_conjugate_acid_of CHEBI:32855 ! D-valinate relationship: is_conjugate_base_of CHEBI:32856 ! D-valinium relationship: is_enantiomer_of CHEBI:16414 ! L-valine relationship: is_tautomer_of CHEBI:74338 ! D-valine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:27504 name: mitomycin C namespace: chebi_ontology alt_id: CHEBI:25356 alt_id: CHEBI:6953 subset: 3_STAR synonym: "7-Amino-9alpha-methoxymitosane" RELATED [ChemIDplus] synonym: "[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "Ametycine" RELATED [ChemIDplus] synonym: "Mitocin-C" RELATED [ChemIDplus] synonym: "Mitomycin" RELATED [KEGG_COMPOUND] synonym: "Mitomycin C" EXACT [KEGG_COMPOUND] synonym: "MMC" RELATED [ChemIDplus] synonym: "Mutamycin" RELATED [ChemIDplus] xref: Beilstein:3570056 {source="Beilstein"} xref: CAS:50-07-7 {source="ChemIDplus"} xref: CAS:50-07-7 {source="KEGG COMPOUND"} xref: Drug_Central:1819 {source="DrugCentral"} xref: DrugBank:DB00305 xref: KEGG:C06681 xref: KEGG:D00208 xref: KNApSAcK:C00018668 xref: LINCS:LSM-6310 xref: Wikipedia:Mitomycin is_a: CHEBI:25357 ! mitomycin relationship: has_role CHEBI:22333 ! alkyl