format-version: 1.2 data-version: releases/2019-09-20 subsetdef: 1_STAR "Preliminary entries" subsetdef: 2_STAR "Annotated by 3rd party" subsetdef: 3_STAR "Manually annotated by ChEBI Team" subsetdef: abnormal_slim "Abnormal/normal slim" subsetdef: absent_slim "Absent/present slim" subsetdef: attribute_slim "Attribute slim" subsetdef: cell_quality "cell_quality" subsetdef: cumbo "CUMBO" subsetdef: developmental_classification "developmental_classification" subsetdef: disposition_slim "Disposition slim" subsetdef: early_development "A class that represents an early developmental structure, like a blastocyst. This part of the ontology is undergoing review to remove inappropriate grouping classes." subsetdef: efo_slim "EFO slim" subsetdef: emapa_ehdaa2 "derived from the union of EHDAA2 and EMAPA - still to be checked" subsetdef: EnvO-Lite-GSC "EnvO-Lite-GSC" subsetdef: functional_classification "functional_classification" subsetdef: gocheck_do_not_annotate "Term not to be used for direct annotation" subsetdef: gocheck_do_not_manually_annotate "Term not to be used for direct manual annotation" subsetdef: goslim_agr "AGR slim" subsetdef: goslim_aspergillus "Aspergillus GO slim" subsetdef: goslim_candida "Candida GO slim" subsetdef: goslim_chembl "ChEMBL protein targets summary" subsetdef: goslim_flybase_ribbon "FlyBase Drosophila GO ribbon slim" subsetdef: goslim_generic "Generic GO slim" subsetdef: goslim_metagenomics "Metagenomics GO slim" subsetdef: goslim_mouse "Mouse GO slim" subsetdef: goslim_pir "PIR GO slim" subsetdef: goslim_plant "Plant GO slim" subsetdef: goslim_pombe "Fission yeast GO slim" subsetdef: goslim_yeast "Yeast GO slim" subsetdef: grouping_class "Subset consisting of classes creating for grouping purposes" subsetdef: homology_grouping "A grouping class that depends on an assumption of homology between subclasses" subsetdef: inconsistent_with_fma "classes that have some inconsistency with FMA" subsetdef: major_organ "somewhat fuzzy grouping for analysis purposes, currently composed of something like: liver, heart, skeletal, kidney, bladder, brain, skin, mouth, esophagus, stomach, small intestine, large intestines, trachea nose, lungs, brain, spinal cord, peripheral nerves, kidneys, ureters, bladder, urethra, gonads" subsetdef: mpath_slim "Pathology slim" subsetdef: mrex "medically relevant exposure" subsetdef: non_informative "abstract class brought in to group ontology classes but not informative" subsetdef: organ_slim "organs, excluding individual muscles and skeletal elements" subsetdef: pheno_slim "Phenotype slim" subsetdef: phenotype_rcn "A subset specifically created for the 2012 Phenotype RCN meeting. Includes some human-specific terms that may eventually be removed when they are adequately represented with part of relationships in FMA" subsetdef: relational_slim "Relational slim: types of quality that require an additional entity in order to exist" subsetdef: ro-eco "" subsetdef: RO:0002259 "" subsetdef: scalar_slim "Scalar slim" subsetdef: uberon_slim "Uberon slim - subset that excludes obscure terms and deep compositional terms" subsetdef: upper_level "abstract upper-level terms not directly useful for analysis" subsetdef: value_slim "Value slim" subsetdef: vertebrate_core "core classes typically found across vertebrates. one purpose is to create a rough set of terms that could be used to start a new vertebrate AO" ontology: ecto property_value: dc-rights https://creativecommons.org/publicdomain/zero/1.0/ property_value: dc-title "Environment Exposure Ontology" 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: example_of_usage "Julius Caesar" xsd:string property_value: example_of_usage "the Second World War" xsd:string property_value: example_of_usage "Verdi’s Requiem" xsd:string property_value: example_of_usage "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:0000412 http://purl.obolibrary.org/obo/ro.owl 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:0000412 http://purl.obolibrary.org/obo/ro.owl 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: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: example_of_usage "a chair" xsd:string property_value: example_of_usage "a heart" xsd:string property_value: example_of_usage "a leg" xsd:string property_value: example_of_usage "a molecule" xsd:string property_value: example_of_usage "a spatial region" xsd:string property_value: example_of_usage "an atom" xsd:string property_value: example_of_usage "an orchestra." xsd:string property_value: example_of_usage "an organism" xsd:string property_value: example_of_usage "the bottom right portion of a human torso" xsd:string property_value: example_of_usage "the interior of your mouth" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl 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 disjoint_from: BFO:0000029 ! site disjoint_from: BFO:0000029 ! site disjoint_from: BFO:0000140 ! continuant fiat boundary 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." [] def: "p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/083-003"} is_a: BFO:0000003 ! occurrent property_value: BFO:0000179 "process" xsd:string property_value: BFO:0000180 "Process" xsd:string property_value: editor_note "BFO 2 Reference: The realm of occurrents is less pervasively marked by the presence of natural units than is the case in the realm of independent continuants. Thus there is here no counterpart of ‘object’. In BFO 1.0 ‘process’ served as such a counterpart. In BFO 2.0 ‘process’ is, rather, the occurrent counterpart of ‘material entity’. Those natural – as contrasted with engineered, which here means: deliberately executed – units which do exist in the realm of occurrents are typically either parasitic on the existence of natural units on the continuant side, or they are fiat in nature. Thus we can count lives; we can count football games; we can count chemical reactions performed in experiments or in chemical manufacturing. We cannot count the processes taking place, for instance, in an episode of insect mating behavior.Even where natural units are identifiable, for example cycles in a cyclical process such as the beating of a heart or an organism’s sleep/wake cycle, the processes in question form a sequence with no discontinuities (temporal gaps) of the sort that we find for instance where billiard balls or zebrafish or planets are separated by clear spatial gaps. Lives of organisms are process units, but they too unfold in a continuous series from other, prior processes such as fertilization, and they unfold in turn in continuous series of post-life processes such as post-mortem decay. Clear examples of boundaries of processes are almost always of the fiat sort (midnight, a time of death as declared in an operating theater or on a death certificate, the initiation of a state of war)" xsd:string property_value: example_of_usage "a process of cell-division, \\ a beating of the heart" xsd:string property_value: example_of_usage "a process of meiosis" xsd:string property_value: example_of_usage "a process of sleeping" xsd:string property_value: example_of_usage "the course of a disease" xsd:string property_value: example_of_usage "the flight of a bird" xsd:string property_value: example_of_usage "the life of an organism" xsd:string property_value: example_of_usage "your process of aging." xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl property_value: IAO:0000602 "(iff (Process a) (and (Occurrent a) (exists (b) (properTemporalPartOf b a)) (exists (c t) (and (MaterialEntity c) (specificallyDependsOnAt a c t))))) // axiom label in BFO2 CLIF: [083-003]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/083-003"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [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 property_value: BFO:0000179 "realizable" xsd:string property_value: BFO:0000180 "RealizableEntity" xsd:string property_value: example_of_usage "the disposition of this piece of metal to conduct electricity." xsd:string property_value: example_of_usage "the disposition of your blood to coagulate" xsd:string property_value: example_of_usage "the function of your reproductive organs" xsd:string property_value: example_of_usage "the role of being a doctor" xsd:string property_value: example_of_usage "the role of this boundary to delineate where Utah and Colorado meet" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl property_value: IAO:0000600 "To say that b is a realizable entity is to say that b is a specifically dependent continuant that inheres in some independent continuant which is not a spatial region and is of a type instances of which are realized in processes of a correlated type. (axiom label in BFO2 Reference: [058-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/058-002"} property_value: IAO:0000601 "All realizable dependent continuants have independent continuants that are not spatial regions as their bearers. (axiom label in BFO2 Reference: [060-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/060-002"} property_value: IAO:0000602 "(forall (x t) (if (RealizableEntity x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (bearerOfAt y x t))))) // axiom label in BFO2 CLIF: [060-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/060-002"} property_value: IAO:0000602 "(forall (x) (if (RealizableEntity x) (and (SpecificallyDependentContinuant x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (inheresIn x y)))))) // axiom label in BFO2 CLIF: [058-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/058-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000019 name: quality 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: example_of_usage "the ambient temperature of this portion of air" xsd:string property_value: example_of_usage "the color of a tomato" xsd:string property_value: example_of_usage "the length of the circumference of your waist" xsd:string property_value: example_of_usage "the mass of this piece of gold." xsd:string property_value: example_of_usage "the shape of your nose" xsd:string property_value: example_of_usage "the shape of your nostril" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl 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 relational specifically dependent continuant = Def. b is a specifically dependent continuant and there are n > 1 independent continuants c1, … cn which are not spatial regions are such that for all 1 i < j n, ci and cj share no common parts, are such that for each 1 i n, b s-depends_on ci at every time t during the course of b’s existence (axiom label in BFO2 Reference: [131-004])" [] 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: example_of_usage "of one-sided specifically dependent continuants: the mass of this tomato" xsd:string property_value: example_of_usage "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: example_of_usage "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: example_of_usage "the disposition of this fish to decay" xsd:string property_value: example_of_usage "the function of this heart: to pump blood" xsd:string property_value: example_of_usage "the mutual dependence of proton donors and acceptors in chemical reactions [79" xsd:string property_value: example_of_usage "the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction" xsd:string property_value: example_of_usage "the pink color of a medium rare piece of grilled filet mignon at its center" xsd:string property_value: example_of_usage "the role of being a doctor" xsd:string property_value: example_of_usage "the shape of this hole." xsd:string property_value: example_of_usage "the smell of this portion of mozzarella" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl 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: BFO:0000017 ! realizable entity property_value: BFO:0000179 "role" xsd:string property_value: BFO:0000180 "Role" xsd:string property_value: editor_note "BFO 2 Reference: One major family of examples of non-rigid universals involves roles, and ontologies developed for corresponding administrative purposes may consist entirely of representatives of entities of this sort. Thus ‘professor’, defined as follows,b instance_of professor at t =Def. there is some c, c instance_of professor role & c inheres_in b at t.denotes a non-rigid universal and so also do ‘nurse’, ‘student’, ‘colonel’, ‘taxpayer’, and so forth. (These terms are all, in the jargon of philosophy, phase sortals.) By using role terms in definitions, we can create a BFO conformant treatment of such entities drawing on the fact that, while an instance of professor may be simultaneously an instance of trade union member, no instance of the type professor role is also (at any time) an instance of the type trade union member role (any more than any instance of the type color is at any time an instance of the type length).If an ontology of employment positions should be defined in terms of roles following the above pattern, this enables the ontology to do justice to the fact that individuals instantiate the corresponding universals – professor, sergeant, nurse – only during certain phases in their lives." xsd:string property_value: example_of_usage "John’s role of husband to Mary is dependent on Mary’s role of wife to John, and both are dependent on the object aggregate comprising John and Mary as member parts joined together through the relational quality of being married." xsd:string property_value: example_of_usage "the priest role" xsd:string property_value: example_of_usage "the role of a boundary to demarcate two neighboring administrative territories" xsd:string property_value: example_of_usage "the role of a building in serving as a military target" xsd:string property_value: example_of_usage "the role of a stone in marking a property boundary" xsd:string property_value: example_of_usage "the role of subject in a clinical trial" xsd:string property_value: example_of_usage "the student role" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl property_value: IAO:0000600 "b is a role means: b is a realizable entity & b exists because there is some single bearer that is in some special physical, social, or institutional set of circumstances in which this bearer does not have to be& b is not such that, if it ceases to exist, then the physical make-up of the bearer is thereby changed. (axiom label in BFO2 Reference: [061-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/061-001"} property_value: IAO:0000602 "(forall (x) (if (Role x) (RealizableEntity x))) // axiom label in BFO2 CLIF: [061-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/061-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000024 name: fiat object name: fiat object part is_a: BFO:0000040 ! material entity property_value: BFO:0000179 "fiat-object-part" xsd:string property_value: BFO:0000180 "FiatObjectPart" xsd:string property_value: editor_note "BFO 2 Reference: Most examples of fiat object parts are associated with theoretically drawn divisions" xsd:string property_value: example_of_usage "or with divisions drawn by cognitive subjects for practical reasons, such as the division of a cake (before slicing) into (what will become) slices (and thus member parts of an object aggregate). However, this does not mean that fiat object parts are dependent for their existence on divisions or delineations effected by cognitive subjects. If, for example, it is correct to conceive geological layers of the Earth as fiat object parts of the Earth, then even though these layers were first delineated in recent times, still existed long before such delineation and what holds of these layers (for example that the oldest layers are also the lowest layers) did not begin to hold because of our acts of delineation.Treatment of material entity in BFOExamples viewed by some as problematic cases for the trichotomy of fiat object part, object, and object aggregate include: a mussel on (and attached to) a rock, a slime mold, a pizza, a cloud, a galaxy, a railway train with engine and multiple carriages, a clonal stand of quaking aspen, a bacterial community (biofilm), a broken femur. Note that, as Aristotle already clearly recognized, such problematic cases – which lie at or near the penumbra of instances defined by the categories in question – need not invalidate these categories. The existence of grey objects does not prove that there are not objects which are black and objects which are white; the existence of mules does not prove that there are not objects which are donkeys and objects which are horses. It does, however, show that the examples in question need to be addressed carefully in order to show how they can be fitted into the proposed scheme, for example by recognizing additional subdivisions [29" xsd:string property_value: example_of_usage "the division of the brain into regions" xsd:string property_value: example_of_usage "the division of the planet into hemispheres" xsd:string property_value: example_of_usage "the dorsal and ventral surfaces of the body" xsd:string property_value: example_of_usage "the FMA:regional parts of an intact human body." xsd:string property_value: example_of_usage "the upper and lower lobes of the left lung" xsd:string property_value: example_of_usage "the Western hemisphere of the Earth" xsd:string property_value: IAO:0000600 "b is a fiat object part = Def. b is a material entity which is such that for all times t, if b exists at t then there is some object c such that b proper continuant_part of c at t and c is demarcated from the remainder of c by a two-dimensional continuant fiat boundary. (axiom label in BFO2 Reference: [027-004])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/027-004"} property_value: IAO:0000602 "(forall (x) (if (FiatObjectPart x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y) (and (Object y) (properContinuantPartOfAt x y t)))))))) // axiom label in BFO2 CLIF: [027-004]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/027-004"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000027 name: object aggregate is_a: BFO:0000040 ! material entity [Term] id: BFO:0000029 name: site is_a: BFO:0000141 ! immaterial entity [Term] id: BFO:0000030 name: object 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 relationship: part_of BFO:0000031 ! generically dependent continuant property_value: BFO:0000179 "gdc" xsd:string property_value: BFO:0000180 "GenericallyDependentContinuant" xsd:string property_value: example_of_usage "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: example_of_usage "the pdf file on your laptop, the pdf file that is a copy thereof on my laptop" xsd:string property_value: example_of_usage "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:0000040 name: material entity 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 property_value: BFO:0000179 "material" xsd:string property_value: BFO:0000180 "MaterialEntity" xsd:string property_value: editor_note "BFO 2 Reference: Material entities (continuants) can preserve their identity even while gaining and losing material parts. Continuants are contrasted with occurrents, which unfold themselves in successive temporal parts or phases [60" xsd:string property_value: editor_note "BFO 2 Reference: Object, Fiat Object Part and Object Aggregate are not intended to be exhaustive of Material Entity. Users are invited to propose new subcategories of Material Entity." xsd:string property_value: editor_note "BFO 2 Reference: ‘Matter’ is intended to encompass both mass and energy (we will address the ontological treatment of portions of energy in a later version of BFO). A portion of matter is anything that includes elementary particles among its proper or improper parts: quarks and leptons, including electrons, as the smallest particles thus far discovered; baryons (including protons and neutrons) at a higher level of granularity; atoms and molecules at still higher levels, forming the cells, organs, organisms and other material entities studied by biologists, the portions of rock studied by geologists, the fossils studied by paleontologists, and so on.Material entities are three-dimensional entities (entities extended in three spatial dimensions), as contrasted with the processes in which they participate, which are four-dimensional entities (entities extended also along the dimension of time).According to the FMA, material entities may have immaterial entities as parts – including the entities identified below as sites; for example the interior (or ‘lumen’) of your small intestine is a part of your body. BFO 2.0 embodies a decision to follow the FMA here." xsd:string property_value: example_of_usage "a flame" xsd:string property_value: example_of_usage "a forest fire" xsd:string property_value: example_of_usage "a human being" xsd:string property_value: example_of_usage "a hurricane" xsd:string property_value: example_of_usage "a photon" xsd:string property_value: example_of_usage "a puff of smoke" xsd:string property_value: example_of_usage "a sea wave" xsd:string property_value: example_of_usage "a tornado" xsd:string property_value: example_of_usage "an aggregate of human beings." xsd:string property_value: example_of_usage "an energy wave" xsd:string property_value: example_of_usage "an epidemic" xsd:string property_value: example_of_usage "the undetached arm of a human being" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl property_value: IAO:0000600 "A material entity is an independent continuant that has some portion of matter as proper or improper continuant part. (axiom label in BFO2 Reference: [019-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/019-002"} property_value: IAO:0000601 "every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/021-002"} property_value: IAO:0000601 "Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/020-002"} property_value: IAO:0000602 "(forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt x y t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [021-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/021-002"} property_value: IAO:0000602 "(forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt y x t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [020-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/020-002"} property_value: IAO:0000602 "(forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/019-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000140 name: continuant fiat boundary def: "b is a continuant fiat boundary = Def. b is an immaterial entity that is of zero, one or two dimensions and does not include a spatial region as part. (axiom label in BFO2 Reference: [029-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/029-001"} is_a: 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: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [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: anatomical structure name: connected anatomical structure is_a: CARO:0000006 ! material anatomical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.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 ! anatomical structure property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl [Term] id: CARO:0000007 name: immaterial anatomical entity is_a: BFO:0000141 ! immaterial entity [Term] id: CARO:0001000 name: multi-cell-part structure is_a: CARO:0000003 ! anatomical structure property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0001001 name: neuron projection bundle is_a: CARO:0001000 ! multi-cell-part structure property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0001010 name: organism or virus or viroid def: "Material anatomical entity that is a member of an individual species or is a viral or viroid particle." [] is_a: PCO:0000031 ! organismal entity [Term] id: CARO:0010000 name: multicellular anatomical structure is_a: CARO:0000003 ! anatomical structure relationship: directly_develops_from CARO:0010000 ! multicellular anatomical structure property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ro.owl [Term] id: CARO:0030000 name: biological entity is_a: BFO:0000004 ! independent continuant [Term] id: CHEBI:100241 name: ciprofloxacin namespace: chebi_ontology alt_id: CHEBI:102718 alt_id: CHEBI:3717 alt_id: CHEBI:41638 def: "A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively." [] subset: 3_STAR synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID" RELATED [PDBeChem] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid" RELATED [ChEMBL] synonym: "Ciprofloxacin" EXACT [KEGG_COMPOUND] synonym: "ciprofloxacin" EXACT [ChEMBL] synonym: "ciprofloxacin" RELATED INN [ChemIDplus] synonym: "ciprofloxacine" RELATED INN [ChemIDplus] synonym: "ciprofloxacino" RELATED INN [ChemIDplus] synonym: "ciprofloxacinum" RELATED INN [ChemIDplus] xref: Beilstein:3568352 "Beilstein" xref: CAS:85721-33-1 "KEGG COMPOUND" xref: Drug_Central:659 "DrugCentral" xref: DrugBank:DB00537 xref: HMDB:HMDB0014677 xref: KEGG:C05349 xref: KEGG:D00186 xref: LINCS:LSM-5226 xref: Patent:DE3142854 xref: Patent:US4670444 xref: PDBeChem:CPF xref: PMID:10397494 "ChEMBL" xref: PMID:10737746 "ChEMBL" xref: Reaxys:3568352 "Reaxys" xref: VSDB:1763 xref: Wikipedia:Ciprofloxacin is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:36709 ! aminoquinoline is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:86324 ! quinolone antibiotic is_a: CHEBI:87211 ! fluoroquinolone antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor relationship: has_role CHEBI:53559 ! topoisomerase IV inhibitor relationship: has_role CHEBI:59517 ! DNA synthesis 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 "C17H18FN3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYSWGUAQZAJSOK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "331.34150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.13322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" xsd:string [Term] id: CHEBI:100246 name: norfloxacin namespace: chebi_ontology alt_id: CHEBI:7629 def: "A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase." [] subset: 3_STAR synonym: "1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure" RELATED [ChemIDplus] synonym: "1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "NFLX" RELATED [KEGG_DRUG] synonym: "norfloxacin" RELATED INN [KEGG_DRUG] synonym: "norfloxacine" RELATED INN [ChemIDplus] synonym: "norfloxacino" RELATED INN [ChemIDplus] synonym: "norfloxacinum" RELATED INN [ChemIDplus] xref: Beilstein:567897 "Beilstein" xref: CAS:70458-96-7 "KEGG COMPOUND" xref: Drug_Central:1967 "DrugCentral" xref: DrugBank:DB01059 xref: Gmelin:1576626 "Gmelin" xref: HMDB:HMDB0015192 xref: KEGG:C06687 xref: KEGG:D00210 xref: LINCS:LSM-5286 xref: Patent:BE863429 xref: Patent:DE2840910 xref: Patent:US4146719 xref: Patent:US4292317 xref: PMID:3317294 "Europe PMC" xref: PMID:3908074 "Europe PMC" xref: PMID:6211142 "Europe PMC" xref: PMID:6224685 "Europe PMC" xref: PMID:6234465 "Europe PMC" xref: PMID:6454381 "Europe PMC" xref: PMID:6461606 "Europe PMC" xref: Reaxys:567897 "Reaxys" xref: VSDB:1831 xref: Wikipedia:Norfloxacin is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:86324 ! quinolone antibiotic is_a: CHEBI:87211 ! fluoroquinolone antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:59517 ! DNA synthesis 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 "C16H18FN3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGJPXUAPXNRGGI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "319.33080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "319.13322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1" xsd:string [Term] id: CHEBI:10119 name: ziprasidone namespace: chebi_ontology def: "A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms." [] subset: 3_STAR synonym: "5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "ziprasidona" RELATED INN [ChEBI] synonym: "Ziprasidone" EXACT [KEGG_COMPOUND] synonym: "ziprasidone" RELATED INN [ChEBI] synonym: "ziprasidone" RELATED INN [KEGG_DRUG] synonym: "ziprasidonum" RELATED INN [ChEBI] xref: Beilstein:6669199 "Beilstein" xref: CAS:146939-27-7 "ChemIDplus" xref: Drug_Central:2865 "DrugCentral" xref: DrugBank:DB00246 xref: KEGG:C07568 xref: KEGG:D08687 xref: LINCS:LSM-5433 xref: Patent:EP281309 xref: Patent:US4831031 xref: Wikipedia:Ziprasidone is_a: CHEBI:24829 ! indolones is_a: CHEBI:26144 ! piperazines is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:55505 ! 1,2-benzisothiazole relationship: has_role CHEBI:35476 ! antipsychotic agent relationship: has_role CHEBI:37956 ! histamine antagonist relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H21ClN4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MVWVFYHBGMAFLY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "412.93600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "412.11246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" xsd:string [Term] id: CHEBI:101278 name: diltiazem namespace: chebi_ontology alt_id: CHEBI:4602 def: "A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension." [] subset: 3_STAR synonym: "(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester" RELATED [ChEBI] synonym: "(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate" RELATED [ChEMBL] synonym: "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one" RELATED [ChEBI] synonym: "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester" RELATED [ChEMBL] synonym: "D-cis-diltiazem" RELATED [ChEBI] synonym: "d-cis-diltiazem" RELATED [ChEBI] synonym: "diltiazem" RELATED INN [WHO_MedNet] synonym: "diltiazem" RELATED INN [ChemIDplus] synonym: "diltiazemum" RELATED INN [ChemIDplus] xref: Beilstein:3573079 "Beilstein" xref: CAS:42399-41-7 "KEGG COMPOUND" xref: Drug_Central:897 "DrugCentral" xref: DrugBank:DB00343 xref: HMDB:HMDB0014487 xref: KEGG:C06958 xref: KEGG:D07845 xref: LINCS:LSM-2523 xref: Patent:DE1805714 xref: Patent:DE3415035 xref: Patent:US3562257 xref: Patent:US4552695 xref: PMID:11937779 "Europe PMC" xref: PMID:16651034 "Europe PMC" xref: PMID:19167257 "Europe PMC" xref: PMID:23687551 "Europe PMC" xref: PMID:24261918 "Europe PMC" xref: PMID:25122162 "Europe PMC" xref: PMID:8369596 "Europe PMC" xref: Reaxys:3573079 "Reaxys" xref: VSDB:1863 xref: Wikipedia:Diltiazem is_a: CHEBI:82814 ! 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:38215 ! calcium channel blocker relationship: is_conjugate_base_of CHEBI:82812 ! diltiazem(1+) relationship: is_enantiomer_of CHEBI:82813 ! ent-diltiazem property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H26N2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSUGRBWQSSZJOP-RTWAWAEBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.51800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.16133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O" xsd:string [Term] id: CHEBI:102166 name: thiopental namespace: chebi_ontology alt_id: CHEBI:9560 def: "A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups." [] subset: 3_STAR synonym: "(+-)-thiopental" RELATED [ChemIDplus] synonym: "2-Thio-5-ethyl-5-sec-pentylbarbituric acid" RELATED [ChemIDplus] synonym: "5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione" RELATED [ChEMBL] synonym: "5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Penthiobarbital" RELATED [ChemIDplus] synonym: "Pentothiobarbital" RELATED [ChemIDplus] synonym: "Thiopental" EXACT [KEGG_COMPOUND] synonym: "Thiopentobarbital" RELATED [ChemIDplus] synonym: "Thiopentobarbitone" RELATED [ChemIDplus] synonym: "Thiopentobarbituric acid" RELATED [ChemIDplus] synonym: "Thiopentone" RELATED [ChemIDplus] xref: Beilstein:209361 "Beilstein" xref: CAS:76-75-5 "KEGG COMPOUND" xref: Drug_Central:2633 "DrugCentral" xref: DrugBank:DB00599 xref: KEGG:C07521 xref: PMID:10666006 "Europe PMC" xref: PMID:10841799 "ChEMBL" xref: PMID:15857133 "ChEMBL" xref: PMID:16166909 "Europe PMC" xref: PMID:16897573 "Europe PMC" xref: PMID:18484074 "Europe PMC" xref: PMID:20488867 "Europe PMC" xref: PMID:2215478 "Europe PMC" xref: PMID:23305916 "Europe PMC" xref: PMID:23422796 "Europe PMC" xref: PMID:23490495 "Europe PMC" xref: PMID:23542731 "Europe PMC" xref: PMID:23644730 "Europe PMC" xref: PMID:23879844 "Europe PMC" xref: PMID:3654008 "Europe PMC" xref: PMID:6864729 "ChEMBL" xref: PMID:9171876 "ChEMBL" xref: PMID:9699097 "Europe PMC" xref: Reaxys:209361 "Reaxys" is_a: CHEBI:22693 ! barbiturates relationship: has_functional_parent CHEBI:33202 ! 2-thiobarbituric acid relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35717 ! sedative relationship: has_role CHEBI:38877 ! intravenous anaesthetic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:61485 ! thiopental(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H18N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUJDSEJGGMCXSG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.33800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.10890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O" xsd:string [Term] id: CHEBI:102265 name: sulfamethazine namespace: chebi_ontology def: "A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position." [] subset: 3_STAR synonym: "(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin" RELATED [ChEBI] synonym: "2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [NIST_Chemistry_WebBook] synonym: "2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" RELATED [ChemIDplus] synonym: "2-Sulfanilamido-4,6-dimethylpyrimidine" RELATED [ChemIDplus] synonym: "4,6-Dimethyl-2-sulfanilamidopyrimidine" RELATED [ChemIDplus] synonym: "4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus] synonym: "4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide" RELATED [ChEMBL] synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" RELATED [ChEMBL] synonym: "6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin" RELATED [ChemIDplus] synonym: "N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide" RELATED [NIST_Chemistry_WebBook] synonym: "N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST_Chemistry_WebBook] synonym: "N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" RELATED [NIST_Chemistry_WebBook] synonym: "SMZ" RELATED [ChEBI] synonym: "Sulfadimethyldiazine" RELATED [ChemIDplus] synonym: "Sulfadimethylpyrimidine" RELATED [ChemIDplus] synonym: "sulfadimidina" RELATED INN [ChemIDplus] synonym: "sulfadimidine" RELATED INN [KEGG_DRUG] synonym: "sulfadimidinum" RELATED INN [ChemIDplus] synonym: "Sulfametazina" RELATED [ChemIDplus] synonym: "Sulfametazyny" RELATED [ChemIDplus] synonym: "sulfamethazone" RELATED [ChEBI] synonym: "Sulfamezathine" RELATED [ChemIDplus] synonym: "Sulphadimethylpyrimidine" RELATED [ChemIDplus] synonym: "Sulphamethazine" RELATED [ChemIDplus] xref: Beilstein:261304 "Beilstein" xref: CAS:57-68-1 "KEGG COMPOUND" xref: Drug_Central:2502 "DrugCentral" xref: DrugBank:DB01582 xref: Gmelin:1009759 "Gmelin" xref: HMDB:HMDB0015522 xref: KEGG:C19530 xref: KEGG:D02436 xref: LINCS:LSM-5295 xref: Patent:EP1861101 xref: Patent:GB546158 xref: Patent:GB552887 xref: Patent:US2407966 xref: Patent:US3119818 xref: Patent:WO2005016386 xref: PMID:11431418 "Europe PMC" xref: PMID:14552772 "ChEMBL" xref: PMID:15603963 "ChEMBL" xref: PMID:17311370 "ChEMBL" xref: PMID:17596632 "Europe PMC" xref: PMID:20028131 "Europe PMC" xref: PMID:22903812 "Europe PMC" xref: PMID:23218311 "Europe PMC" xref: PMID:23384282 "Europe PMC" xref: PMID:23434485 "Europe PMC" xref: PMID:23454458 "Europe PMC" xref: PMID:23562141 "Europe PMC" xref: PMID:23636590 "Europe PMC" xref: PMID:23673752 "Europe PMC" xref: PMID:23673946 "Europe PMC" xref: PMID:23704574 "Europe PMC" xref: PMID:6864729 "ChEMBL" xref: PMID:7021831 "ChEMBL" xref: PMID:7328159 "Europe PMC" xref: PMID:8199304 "Europe PMC" xref: PMID:9886437 "Europe PMC" xref: Reaxys:261304 "Reaxys" xref: VSDB:1829 xref: Wikipedia:Sulfadimidine is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:87228 ! sulfonamide antibiotic relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50502 ! EC 2.5.1.15 (dihydropteroate synthase) inhibitor relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:52214 ! ligand relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H14N4O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ASWVTGNCAZCNNR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "278.33000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.08375" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1" xsd:string [Term] id: CHEBI:10319 name: 1-naphthol namespace: chebi_ontology def: "A naphthol carrying a hydroxy group at position 1." [] subset: 3_STAR synonym: "1-hydroxynaphthalene" RELATED [HMDB] synonym: "1-naphthalenol" RELATED [NIST_Chemistry_WebBook] synonym: "1-Naphthol" EXACT [KEGG_COMPOUND] synonym: "alpha-hydroxynaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Naphthol" RELATED [KEGG_COMPOUND] synonym: "alpha-naphthol" RELATED [NIST_Chemistry_WebBook] synonym: "naphthalen-1-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1817321 "Beilstein" xref: CAS:90-15-3 "ChemIDplus" xref: Gmelin:69192 "Gmelin" xref: HMDB:HMDB0012138 xref: KEGG:C11714 xref: MetaCyc:NAPHTHOL xref: PDBeChem:1NP xref: PMID:16721410 "Europe PMC" xref: PMID:18966375 "Europe PMC" xref: PMID:22740618 "Europe PMC" xref: Reaxys:1817321 "Reaxys" xref: Wikipedia:1-Naphthol is_a: CHEBI:35682 ! naphthol relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:76967 ! human xenobiotic 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/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJCVRFUGPWSIIH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.16992" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cccc2ccccc12" 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-naphthalenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Naphthol" EXACT [KEGG_COMPOUND] synonym: "beta-hydroxynaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "beta-Naphthol" RELATED [KEGG_COMPOUND] synonym: "beta-naphthol" RELATED [NIST_Chemistry_WebBook] synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:742134 "Beilstein" xref: CAS:135-19-3 "KEGG COMPOUND" xref: Drug_Central:3370 "DrugCentral" xref: Gmelin:27395 "Gmelin" xref: HMDB:HMDB0012322 xref: KEGG:C11713 xref: PMID:14751800 "Europe PMC" xref: PMID:18515997 "Europe PMC" xref: PMID:22740618 "Europe PMC" xref: Reaxys:742134 "Reaxys" xref: Wikipedia:2-Naphthol is_a: CHEBI:35682 ! naphthol relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic 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 "144.16992" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2ccccc2c1" 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 "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:10588 name: 1-(3-chlorophenyl)piperazine namespace: chebi_ontology def: "A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone." [] subset: 3_STAR synonym: "(m-CPP)" RELATED [HMDB] synonym: "1-(3-Chlorophenyl)piperazine" EXACT [KEGG_COMPOUND] synonym: "1-(3-chlorophenyl)piperazine" EXACT IUPAC_NAME [IUPAC] synonym: "m-Chlorophenylpiperazine" RELATED [KEGG_COMPOUND] xref: Beilstein:8409 "Beilstein" xref: CAS:6640-24-0 "KEGG COMPOUND" xref: HMDB:HMDB0061008 xref: KEGG:C11738 xref: LINCS:LSM-25627 xref: PMID:11311791 "Europe PMC" xref: PMID:18621591 "Europe PMC" xref: PMID:23768699 "Europe PMC" xref: PMID:24062697 "Europe PMC" xref: PMID:6827905 "Europe PMC" xref: Reaxys:8409 "Reaxys" xref: Wikipedia:Meta-Chlorophenylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35941 ! serotonergic agonist relationship: has_role CHEBI:49103 ! drug 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 "C10H13ClN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHFVKMTVMIZMIK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.67640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "196.07673" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cccc(c1)N1CCNCC1" xsd:string [Term] id: CHEBI:10589 name: m-toluic acid namespace: chebi_ontology def: "A methylbenzoic acid carrying a methyl substituent at position 3." [] subset: 3_STAR synonym: "3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-toluic acid" RELATED [ChemIDplus] synonym: "beta-Bethylbenzoic acid" RELATED [KEGG_COMPOUND] synonym: "beta-Methylbenzoic acid" RELATED [ChemIDplus] synonym: "m-Toluic Acid" EXACT [KEGG_COMPOUND] synonym: "m-Toluylic acid" RELATED [KEGG_COMPOUND] synonym: "meta-Toluic acid" RELATED [ChemIDplus] xref: Beilstein:970526 "Beilstein" xref: CAS:99-04-7 "KEGG COMPOUND" xref: KEGG:C07211 xref: MetaCyc:CPD-8775 xref: PMID:11339298 "Europe PMC" xref: PMID:11470206 "Europe PMC" xref: PMID:22251573 "Europe PMC" xref: PMID:22451532 "Europe PMC" xref: PMID:2489427 "Europe PMC" xref: Reaxys:970526 "Reaxys" xref: Wikipedia:M-Toluic_acid is_a: CHEBI:25280 ! methylbenzoic acid relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:28795 ! m-toluate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GPSDUZXPYCFOSQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.14790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(c1)C(O)=O" xsd:string [Term] id: CHEBI:10615 name: omega-hydroxy fatty acid namespace: chebi_ontology def: "Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega)." [] subset: 3_STAR synonym: "omega-Hydroxy fatty acid" EXACT [KEGG_COMPOUND] synonym: "omega-hydroxy fatty acids" RELATED [ChEBI] xref: KEGG:C03547 xref: PMID:13771448 "Europe PMC" xref: PMID:16660004 "Europe PMC" is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24654 ! hydroxy fatty acid relationship: is_conjugate_acid_of CHEBI:76307 ! omega-hydroxy fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O3(CH2)n" 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 "Beilstein" xref: CAS:488-59-5 "KEGG COMPOUND" xref: Gmelin:561300 "Gmelin" xref: KEGG:C06153 xref: PMID:24352657 "Europe PMC" xref: Reaxys:2206312 "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:107736 name: metoclopramide namespace: chebi_ontology alt_id: CHEBI:6898 def: "A member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine." [] subset: 3_STAR synonym: "2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide" RELATED [ChemIDplus] synonym: "2-methoxy-5-chloroprocainamide" RELATED [ChemIDplus] synonym: "4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide" RELATED [ChemIDplus] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide" RELATED [ChEMBL] synonym: "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide" RELATED [ChemIDplus] synonym: "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "Elieten" RELATED BRAND_NAME [DrugBank] synonym: "metoclopramida" RELATED INN [ChemIDplus] synonym: "metoclopramide" RELATED INN [ChemIDplus] synonym: "metoclopramidum" RELATED INN [ChemIDplus] synonym: "Reliveran" RELATED BRAND_NAME [DrugBank] xref: CAS:364-62-5 "KEGG DRUG" xref: Drug_Central:1782 "DrugCentral" xref: DrugBank:DB01233 xref: HMDB:HMDB0015363 xref: KEGG:C07868 xref: KEGG:D00726 xref: LINCS:LSM-3689 xref: Patent:BE620543 xref: Patent:US3177252 xref: Reaxys:1884366 "Reaxys" xref: VSDB:1821 xref: Wikipedia:Metoclopramide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:50919 ! antiemetic relationship: has_role CHEBI:55324 ! gastrointestinal drug relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:61170 ! metoclopramide(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H22ClN3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TTWJBBZEZQICBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.79600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.14005" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" xsd:string [Term] id: CHEBI:115196 name: 2-hydroxybenzothiazole namespace: chebi_ontology def: "Benzothiazole substituted with a hydroxy group at the 2-position." [] subset: 3_STAR synonym: "(2-mercatophenyl)carbamothioic acid gamma-lactone" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-benzothiazol-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "2(3H)-Benzothiazolone" RELATED [ChemIDplus] synonym: "2-Benzothiazolol" RELATED [ChemIDplus] synonym: "2-Benzothiazolone" RELATED [ChemIDplus] synonym: "2-hydroxy-1,3-benzothiazole" RELATED [ChEBI] synonym: "3H-Benzothiazol-2-one" RELATED [ChEMBL] synonym: "HBT" RELATED [ChEBI] synonym: "HOBT" RELATED [ChEBI] xref: Beilstein:742522 "Beilstein" xref: CAS:934-34-9 "NIST Chemistry WebBook" xref: PMID:15750776 "Europe PMC" xref: PMID:18568896 "Europe PMC" xref: PMID:23224221 "Europe PMC" xref: PMID:9544213 "ChEMBL" xref: Reaxys:742522 "Reaxys" is_a: CHEBI:45993 ! benzothiazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YEDUAINPPJYDJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.18600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.00918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc2ccccc2s1" xsd:string [Term] id: CHEBI:116509 name: diuron namespace: chebi_ontology def: "A member of the class of phenylureas 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: "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 "ChemIDplus" xref: KEGG:C18428 xref: LINCS:LSM-25609 xref: Patent:CN103120180 xref: Patent:CN103125511 xref: Patent:US2768971 xref: Pesticides:diuron "Alan Wood's Pesticides" xref: PMID:10866370 "ChEMBL" xref: PMID:17142046 "ChEMBL" xref: PMID:17449247 "ChEMBL" xref: PMID:23081760 "Europe PMC" xref: PPDB:260 xref: Reaxys:2215168 "Reaxys" xref: Wikipedia:Diuron is_a: CHEBI:134043 ! phenylureas is_a: CHEBI:23697 ! dichlorobenzene 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:119915 name: fentanyl namespace: chebi_ontology alt_id: CHEBI:310077 alt_id: CHEBI:5012 def: "A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid." [] subset: 3_STAR synonym: "1-phenethyl-4-(N-phenylpropionamido)piperidine" RELATED [ChemIDplus] synonym: "1-phenethyl-4-N-propionylanilinopiperidine" RELATED [ChemIDplus] synonym: "Duragesic" RELATED BRAND_NAME [ChemIDplus] synonym: "fentanilo" RELATED INN [WHO_MedNet] synonym: "fentanyl" RELATED INN [WHO_MedNet] synonym: "fentanylum" RELATED INN [WHO_MedNet] synonym: "N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide" RELATED [ChemIDplus] synonym: "N-(1-phenethyl-4-piperidyl)propionanilide" RELATED [ChemIDplus] synonym: "N-(1-phenethyl-piperidin-4-yl)-N-phenyl-propionamide" RELATED [ChEMBL] synonym: "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide" RELATED [ChEMBL] synonym: "N-phenethyl-4-(N-propionylanilino)piperidine" RELATED [ChemIDplus] synonym: "N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide" RELATED [ChemIDplus] synonym: "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide" EXACT IUPAC_NAME [IUPAC] synonym: "phentanyl" RELATED [DrugBank] xref: CAS:437-38-7 "ChemIDplus" xref: Drug_Central:1164 "DrugCentral" xref: DrugBank:DB00813 xref: KEGG:D00320 xref: Patent:FR1344366 xref: Patent:US3164600 xref: PMID:10669565 "ChEMBL" xref: PMID:10987438 "ChEMBL" xref: PMID:11585443 "ChEMBL" xref: PMID:14698188 "ChEMBL" xref: PMID:16621415 "Europe PMC" xref: PMID:18462178 "Europe PMC" xref: PMID:18728103 "Europe PMC" xref: PMID:30176422 "Europe PMC" xref: PMID:30305277 "Europe PMC" xref: Reaxys:494484 "Reaxys" xref: VSDB:1864 xref: Wikipedia:Fentanyl is_a: CHEBI:13248 ! anilide is_a: CHEBI:26151 ! piperidines is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:38877 ! intravenous anaesthetic relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:60807 ! anaesthesia adjuvant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H28N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PJMPHNIQZUBGLI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "336.47050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "336.22016" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:127342 name: atomoxetine namespace: chebi_ontology def: "A secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents." [] subset: 3_STAR synonym: "(-)-Tomoxetine" RELATED [ChEBI] synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine" EXACT IUPAC_NAME [IUPAC] synonym: "atomoxetine" RELATED INN [KEGG_DRUG] synonym: "Tomoxetina" RELATED [DrugBank] synonym: "tomoxetine" RELATED INN [DrugBank] synonym: "Tomoxetinum" RELATED [DrugBank] xref: Beilstein:4318684 "Beilstein" xref: CAS:83015-26-3 "KEGG DRUG" xref: Drug_Central:256 "DrugCentral" xref: DrugBank:DB00289 xref: HMDB:HMDB0014434 xref: KEGG:D07473 xref: LINCS:LSM-2452 xref: PMID:15338851 "Europe PMC" xref: PMID:23048018 "Europe PMC" xref: Reaxys:4318684 "Reaxys" xref: Wikipedia:Atomoxetine is_a: CHEBI:27024 ! toluenes is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:50995 ! secondary amino compound relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake 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 "C17H21NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHGCDTVCOLNTBX-QGZVFWFLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.35470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.16231" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNCC[C@@H](Oc1ccccc1C)c1ccccc1" xsd:string [Term] id: CHEBI:12777 name: vitamin A namespace: chebi_ontology def: "A group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids. Vitamin A is involved in immune function, vision, reproduction, and cellular communication." [] subset: 3_STAR xref: Wikipedia:Vitamin_A is_a: CHEBI:26537 ! retinoid is_a: FOODON:03413751 ! food supplements, vitamin substances (ec) (food source) relationship: has_part CHEBI:15367 ! all-trans-retinoic acid relationship: has_part CHEBI:17336 ! all-trans-retinol relationship: has_part CHEBI:17898 ! all-trans-retinal relationship: has_part CHEBI:63410 ! all-trans-retinyl ester relationship: has_role CHEBI:24020 ! fat-soluble vitamin relationship: has_role CHEBI:25212 ! metabolite [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:131565 name: steroid aldehyde namespace: chebi_ontology def: "Any steroid substituted by a formyl group." [] subset: 3_STAR synonym: "steroid aldehydes" RELATED [ChEBI] is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:35341 ! steroid [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:131619 name: C27-steroid namespace: chebi_ontology def: "A steroid compound with a structure based on a 27-carbon (cholestane) skeleton." [] subset: 3_STAR synonym: "C27-steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35516 ! cholestane [Term] id: CHEBI:131621 name: C19-steroid namespace: chebi_ontology def: "A steroid compound with a structure based on a 19-carbon (androstane) skeleton." [] subset: 3_STAR synonym: "C19-steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35509 ! androstane [Term] id: CHEBI:131699 name: EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor namespace: chebi_ontology def: "A DNA polymerase inhibitor that interferes with the action of a DNA-directed DNA polymerase (EC 2.7.7.7)." [] subset: 3_STAR synonym: "deoxynucleate polymerase inhibitor" RELATED [ChEBI] synonym: "deoxynucleate polymerase inhibitors" RELATED [ChEBI] synonym: "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitor" RELATED [ChEBI] synonym: "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleate nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleate nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleic acid duplicase inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleic acid duplicase inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleic acid polymerase inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleic acid polymerase inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleic duplicase inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleic duplicase inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleic polymerase I inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleic polymerase I inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleic polymerase inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleic polymerase inhibitors" RELATED [ChEBI] synonym: "DNA duplicase inhibitor" RELATED [ChEBI] synonym: "DNA duplicase inhibitors" RELATED [ChEBI] synonym: "DNA nucleotidyltransferase (DNA-directed) inhibitor" RELATED [ChEBI] synonym: "DNA nucleotidyltransferase (DNA-directed) inhibitors" RELATED [ChEBI] synonym: "DNA nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "DNA nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "DNA polymerase alpha inhibitor" RELATED [ChEBI] synonym: "DNA polymerase alpha inhibitors" RELATED [ChEBI] synonym: "DNA polymerase beta inhibitor" RELATED [ChEBI] synonym: "DNA polymerase beta inhibitors" RELATED [ChEBI] synonym: "DNA polymerase gamma inhibitor" RELATED [ChEBI] synonym: "DNA polymerase gamma inhibitors" RELATED [ChEBI] synonym: "DNA polymerase I inhibitor" RELATED [ChEBI] synonym: "DNA polymerase I inhibitors" RELATED [ChEBI] synonym: "DNA polymerase II inhibitor" RELATED [ChEBI] synonym: "DNA polymerase II inhibitors" RELATED [ChEBI] synonym: "DNA polymerase III inhibitor" RELATED [ChEBI] synonym: "DNA polymerase III inhibitors" RELATED [ChEBI] synonym: "DNA polymerase inhibitor" RELATED [ChEBI] synonym: "DNA polymerase inhibitors" RELATED [ChEBI] synonym: "DNA replicase inhibitor" RELATED [ChEBI] synonym: "DNA replicase inhibitors" RELATED [ChEBI] synonym: "DNA-dependent DNA polymerase inhibitor" RELATED [ChEBI] synonym: "DNA-dependent DNA polymerase inhibitors" RELATED [ChEBI] synonym: "DNA-directed DNA polymerase (EC 2.7.7.7) inhibitor" RELATED [ChEBI] synonym: "DNA-directed DNA polymerase (EC 2.7.7.7) inhibitors" RELATED [ChEBI] synonym: "duplicase inhibitor" RELATED [ChEBI] synonym: "duplicase inhibitors" RELATED [ChEBI] synonym: "EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.7.7 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.7.7 inhibitors" RELATED [ChEBI] synonym: "Klenow fragment inhibitor" RELATED [ChEBI] synonym: "Klenow fragment inhibitors" RELATED [ChEBI] synonym: "sequenase inhibitor" RELATED [ChEBI] synonym: "sequenase inhibitors" RELATED [ChEBI] synonym: "Taq DNA polymerase inhibitor" RELATED [ChEBI] synonym: "Taq DNA polymerase inhibitors" RELATED [ChEBI] synonym: "Taq Pol I inhibitor" RELATED [ChEBI] synonym: "Taq Pol I inhibitors" RELATED [ChEBI] synonym: "Tca DNA polymerase inhibitor" RELATED [ChEBI] synonym: "Tca DNA polymerase inhibitors" RELATED [ChEBI] xref: Wikipedia:DNA_polymerase is_a: CHEBI:38234 ! DNA polymerase inhibitor [Term] id: CHEBI:131770 name: EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor namespace: chebi_ontology alt_id: CHEBI:131771 def: "A EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of channel-conductance-controlling ATPase (EC 3.6.3.49, also known as cystic fibrosis conductance regulator, CFCR)." [] subset: 3_STAR synonym: "ATP phosphohydrolase (channel-conductance-controlling) inhibitor" RELATED [ChEBI] synonym: "ATP phosphohydrolase (channel-conductance-controlling) inhibitors" RELATED [ChEBI] synonym: "CFTR inhibitor" RELATED [ChEBI] synonym: "CFTR inhibitors" RELATED [ChEBI] synonym: "channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitor" RELATED [ChEBI] synonym: "channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitors" RELATED [ChEBI] synonym: "channel-conductance-controlling ATPase inhibitor" RELATED [ChEBI] synonym: "channel-conductance-controlling ATPase inhibitors" RELATED [ChEBI] synonym: "cystic fibrosis conductance regulator inhibitor" RELATED [ChEBI] synonym: "cystic fibrosis conductance regulator inhibitors" RELATED [ChEBI] synonym: "cystic fibrosis transmembrane conductance regulator inhibitor" RELATED [ChEBI] synonym: "cystic fibrosis transmembrane conductance regulator inhibitors" RELATED [ChEBI] synonym: "cystic-fibrosis membrane-conductance-regulating protein inhibitor" RELATED [ChEBI] synonym: "cystic-fibrosis membrane-conductance-regulating protein inhibitors" RELATED [ChEBI] synonym: "EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitors" RELATED [ChEBI] synonym: "EC 3.6.3.49 inhibitor" RELATED [ChEBI] synonym: "EC 3.6.3.49 inhibitors" RELATED [ChEBI] xref: Wikipedia:Cystic_fibrosis_transmembrane_conductance_regulator is_a: CHEBI:76895 ! EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor [Term] id: CHEBI:131822 name: sulfamate namespace: chebi_ontology def: "An organosulfonate oxoanion obtained by deprotonation of the N-sulfo group of any sulfamic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "a sulfamate" RELATED [UniProt] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:35719 ! sulfamic acids property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNO3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.96771" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S([O-])(=O)(=O)N*" xsd:string [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:131899 name: (R)-imazamox(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox." [] subset: 3_STAR synonym: "2-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate" RELATED [ChEBI] synonym: "2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate" EXACT IUPAC_NAME [IUPAC] synonym: "5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:83744 ! (R)-imazamox relationship: is_enantiomer_of CHEBI:133193 ! (S)-imazamox(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H18N3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NUPJIGQFXCQJBK-OAHLLOKOSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.13028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=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:132053 name: thifensulfuron namespace: chebi_ontology def: "An N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds." [] subset: 3_STAR synonym: "3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylic acid" RELATED [Alan_Wood's_Pesticides] synonym: "3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "thiameturon" RELATED [Alan_Wood's_Pesticides] synonym: "thifensulfuron acid" RELATED [ChEBI] xref: AGR:IND21975725 "Europe PMC" xref: AGR:IND21983041 "Europe PMC" xref: AGR:IND21984069 "Europe PMC" xref: AGR:IND23256565 "Europe PMC" xref: AGR:IND44616493 "Europe PMC" xref: AGR:IND88022327 "Europe PMC" xref: AGR:IND89001613 "Europe PMC" xref: AGR:IND91008589 "Europe PMC" xref: CAS:79277-67-1 "ChemIDplus" xref: Pesticides:thifensulfuron "Alan Wood's Pesticides" xref: PPDB:972 is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:48436 ! thiophenecarboxylic acid is_a: CHEBI:76983 ! N-sulfonylurea relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H11N5O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LOQQVLXUKHKNIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "373.368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "373.01508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=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: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:132181 name: diethylammonium namespace: chebi_ontology def: "A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine." [] subset: 3_STAR synonym: "N-ethylethanaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:58855 ! secondary aliphatic ammonium ion relationship: is_conjugate_acid_of CHEBI:85259 ! diethylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H12N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPNMFZURTQLUMO-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.145" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.09643" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[NH2+]CC" xsd:string [Term] id: CHEBI:132233 name: 1-phenylpropan-2-amine namespace: chebi_ontology def: "A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl grops has been replaced by a phenyl group." [] subset: 3_STAR synonym: "1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32877 ! primary amine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H13N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWTSXDURSIMDCE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.10480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C=CC=CC1)CC(C)N" xsd:string [Term] id: CHEBI:132294 name: phenylephrine(1+) namespace: chebi_ontology def: "An organic cation obtained by protonation of the secondary amino function of phenylephrine." [] subset: 3_STAR synonym: "(2R)-2-hydroxy-2-(3-hydroxyphenyl)-N-methylethan-1-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "phenylephrine cation" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:8093 ! phenylephrine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H14NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SONNWYBIRXJNDC-VIFPVBQESA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.213" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.10191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C(=CC=CC1[C@H](C[NH2+]C)O)O" xsd:string [Term] id: CHEBI:132297 name: methamphetamine(1+) namespace: chebi_ontology def: "An organic cation obtained by protonation of the secondary amino function of methamphetamine." [] subset: 3_STAR synonym: "(2S)-N-methyl-1-phenylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "methamphetamine cation" RELATED [ChEBI] is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:6809 ! methamphetamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYWUZJCMWCOHBA-VIFPVBQESA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.12773" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C[C@@H]([NH2+]C)C)C=CC=CC1" xsd:string [Term] id: CHEBI:132446 name: perfluorobutanesulfonic acid namespace: chebi_ontology def: "A perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines." [] subset: 3_STAR synonym: "1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid" RELATED [ChemIDplus] synonym: "1-perfluorobutanesulfonic acid" RELATED [ChemIDplus] synonym: "FC-98" RELATED [ChEBI] synonym: "nonafluoro-1-butanesulfonic acid" RELATED [ChemIDplus] synonym: "nonafluorobutane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nonafluorobutanesulfonic acid" RELATED [ChemIDplus] synonym: "perfluorobutane-1-sulfonic acid" RELATED [ChEBI] synonym: "PFBS" RELATED [ChEBI] xref: CAS:375-73-5 "ChemIDplus" xref: Patent:WO2011093371 xref: PMID:16433328 "Europe PMC" xref: PMID:17917760 "Europe PMC" xref: PMID:19059455 "Europe PMC" xref: PMID:19429410 "Europe PMC" xref: PMID:20451658 "Europe PMC" xref: PMID:23441933 "Europe PMC" xref: PMID:24238775 "Europe PMC" xref: PMID:25268321 "Europe PMC" xref: PMID:26360456 "Europe PMC" xref: PMID:26610298 "Europe PMC" xref: PMID:26780052 "Europe PMC" xref: PMID:26889942 "Europe PMC" xref: Reaxys:1813588 "Reaxys" xref: Wikipedia:Perfluorobutanesulfonic_acid is_a: CHEBI:132447 ! perfluoroalkanesulfonic acid relationship: has_role CHEBI:35195 ! surfactant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4HF9O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JGTNAGYHADQMCM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.95027" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F" xsd:string [Term] id: CHEBI:132447 name: perfluoroalkanesulfonic acid namespace: chebi_ontology def: "An organosulfonic acid in which the sulfo group is directly attached to a perfluoroalkyl group." [] subset: 3_STAR synonym: "perfluoroalkanesulfonic acids" RELATED [ChEBI] synonym: "perfluoroalkylsulfonic acid" RELATED [ChEBI] synonym: "perfluoroalkylsulfonic acids" RELATED [ChEBI] is_a: CHEBI:134091 ! perfluorinated compound is_a: CHEBI:33551 ! organosulfonic acid [Term] id: CHEBI:132448 name: perfluorohexanesulfonic acid namespace: chebi_ontology def: "A perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines." [] subset: 3_STAR synonym: "1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid" RELATED [ChemIDplus] synonym: "perfluorohexane sulfonic acid" RELATED [ChemIDplus] synonym: "perfluorohexane-1-sulfonic acid" RELATED [ChemIDplus] synonym: "tridecafluorohexane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:355-46-4 "ChemIDplus" xref: PMID:20471065 "Europe PMC" xref: PMID:21346631 "Europe PMC" xref: Reaxys:1813793 "Reaxys" is_a: CHEBI:132447 ! perfluoroalkanesulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6HF13O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZHDEAJFRJCDMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "400.116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.94388" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F" xsd:string [Term] id: CHEBI:13248 name: anilide namespace: chebi_ontology def: "Any aromatic amide obtained by acylation of aniline." [] subset: 3_STAR synonym: "an anilide" RELATED [UniProt] synonym: "N-phenyl amide" RELATED [ChEBI] synonym: "N-phenyl amides" RELATED [ChEBI] xref: KEGG:C01402 xref: PMID:23535982 "Europe PMC" xref: PMID:23968552 "Europe PMC" xref: PMID:24273122 "Europe PMC" xref: PMID:6205897 "Europe PMC" is_a: CHEBI:22712 ! benzenes is_a: CHEBI:62733 ! aromatic amide relationship: has_functional_parent CHEBI:17296 ! aniline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6NOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.12860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.04494" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(=O)Nc1ccccc1" xsd:string [Term] id: CHEBI:132539 name: fatty acid 20:4 namespace: chebi_ontology def: "Any polyunsaturated fatty acid containing 20 carbons and 4 double bonds." [] subset: 3_STAR synonym: "FA 20:4" RELATED [ChEBI] synonym: "free fatty acid 20:4" RELATED [ChEBI] is_a: CHEBI:26208 ! polyunsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.46690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=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:132742 name: lysophosphatidic acid namespace: chebi_ontology def: "A member of the class of lysophosphatidic acids obtained by hydrolytic removal of one of the two acyl groups of any phosphatidic acid. A 'closed' class." [] subset: 3_STAR synonym: "lysophosphatidic acids" RELATED [ChEBI] is_a: CHEBI:32957 ! lysophosphatidic acids property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O6PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.058" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.99802" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@](CO*)(O*)([H])COP(O)(=O)O" xsd:string [Term] id: CHEBI:132842 name: sulfapyridine namespace: chebi_ontology def: "A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position." [] subset: 3_STAR synonym: "2-(p-Aminobenzenesulphonamido)pyridine" RELATED [ChemIDplus] synonym: "2-Sulfanilamidopyridin" RELATED [ChemIDplus] synonym: "2-Sulfanilamidopyridine" RELATED [DrugBank] synonym: "2-Sulfanilylaminopyridine" RELATED [DrugBank] synonym: "2-Sulfapyridine" RELATED [DrugBank] synonym: "4-(2-Pyridinylsulfonyl)aniline" RELATED [DrugBank] synonym: "4-[(2-Pyridylamino)sulfonyl]aniline" RELATED [DrugBank] synonym: "4-Amino-N,2-pyridinylbenzenesulfonamide" RELATED [NIST_Chemistry_WebBook] synonym: "4-amino-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "4-Amino-N-pyridin-2-yl-benzenesulfonamide" RELATED [ChEMBL] synonym: "N(1)-2-Pyridylsulfanilamide" RELATED [DrugBank] synonym: "N(1)-Pyridylsulfanilamide" RELATED [DrugBank] synonym: "N-2-Pyridylsulfanilamide" RELATED [DrugBank] synonym: "Solfapiridina" RELATED [ChemIDplus] synonym: "sulfapiridina" RELATED INN [ChemIDplus] synonym: "sulfapyridine" RELATED INN [KEGG_DRUG] synonym: "sulfapyridinum" RELATED INN [ChemIDplus] synonym: "Sulphapyridine" RELATED [DrugBank] xref: Beilstein:222065 "Beilstein" xref: CAS:144-83-2 "KEGG DRUG" xref: Drug_Central:2524 "DrugCentral" xref: DrugBank:DB00891 xref: Gmelin:219135 "Gmelin" xref: HMDB:HMDB0015028 xref: KEGG:D02434 xref: LINCS:LSM-5531 xref: Patent:GB512145 xref: Patent:US2275354 xref: PMID:11431418 "Europe PMC" xref: PMID:17964793 "ChEMBL" xref: PMID:6136612 "ChEMBL" xref: PMID:6993682 "ChEMBL" xref: PMID:7021831 "ChEMBL" xref: Reaxys:222065 "Reaxys" xref: VSDB:1922 xref: Wikipedia:Sulfapyridine is_a: CHEBI:26421 ! pyridines is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:87228 ! sulfonamide antibiotic relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:35441 ! antiinfective agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H11N3O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GECHUMIMRBOMGK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.28900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.05720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" xsd:string [Term] id: CHEBI:132922 name: ibuprofen(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] subset: 3_STAR synonym: "2-[4-(2-methylpropyl)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "ibuprofen" RELATED [ChEBI] synonym: "ibuprofen anion" RELATED [ChEBI] xref: Reaxys:4784081 "Reaxys" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:5855 ! ibuprofen property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H17O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEFNNWSXXWATRW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "205.273" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "205.12340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C" xsd:string [Term] id: CHEBI:132932 name: disodium 5'-guanylate namespace: chebi_ontology def: "An organic sodium salt that is the disodium salt of GMP." [] subset: 3_STAR synonym: "5'-gmp disodium salt" RELATED [ChemIDplus] synonym: "5-guanylic acid disodium salt" RELATED [ChemIDplus] synonym: "disodium 5'-GMP" RELATED [ChemIDplus] synonym: "disodium 5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC] synonym: "disodium GMP" RELATED [ChemIDplus] synonym: "disodium guanosine 5'-monophosphate" RELATED [ChemIDplus] synonym: "disodium guanosine-5'-monophosphate" RELATED [ChemIDplus] synonym: "disodium guanylate" RELATED [ChemIDplus] synonym: "E627" RELATED [ChEBI] synonym: "GMP disodium salt" RELATED [ChemIDplus] synonym: "guanosine 5'-monophosphate disodium salt" RELATED [ChemIDplus] synonym: "guanosine 5'-phosphate disodium salt" RELATED [ChemIDplus] synonym: "sodium guanylate" RELATED [ChemIDplus] xref: CAS:5550-12-9 "ChemIDplus" xref: PMID:1851447 "Europe PMC" xref: PMID:22391056 "Europe PMC" xref: PMID:4601956 "Europe PMC" xref: Wikipedia:Disodium_guanylate is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:58115 ! guanosine 5'-monophosphate(2-) relationship: has_role CHEBI:35617 ! flavouring agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5Na2O8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVBRXXAAPNGWGE-LGVAUZIVSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "407.185" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "407.02189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+]" xsd:string [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:132952 name: oxalate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of oxalic acid." [] subset: 3_STAR synonym: "ethanedioic acid anion" RELATED [ChEBI] synonym: "ethanedioic acid anions" RELATED [ChEBI] synonym: "oxalate anion" RELATED [ChEBI] synonym: "oxalate anions" RELATED [ChEBI] synonym: "oxalates" RELATED [ChEBI] synonym: "oxalic acid anion" RELATED [ChEBI] synonym: "oxalic acid anions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:16995 ! oxalic acid [Term] id: CHEBI:132963 name: butyl 2-(4-\{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate namespace: chebi_ontology def: "A carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol." [] subset: 3_STAR synonym: "butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] xref: PPDB:323 is_a: CHEBI:26421 ! pyridines is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:28885 ! butan-1-ol relationship: has_functional_parent CHEBI:83598 ! 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H20F3NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAIZTNZGPYBOGF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "383.362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "383.13444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F" xsd:string [Term] id: CHEBI:132964 name: fluazifop-P-butyl namespace: chebi_ontology def: "A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops." [] subset: 3_STAR synonym: "butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate" RELATED [Alan_Wood's_Pesticides] synonym: "butyl (R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate" RELATED [Alan_Wood's_Pesticides] synonym: "Fusilade II" RELATED BRAND_NAME [ChEBI] xref: AGR:IND601311742 "Europe PMC" xref: CAS:79241-46-6 "ChemIDplus" xref: Pesticides:fluazifop-p-butyl "Alan Wood's Pesticides" xref: PMID:21487707 "Europe PMC" xref: PMID:23387923 "Europe PMC" xref: PMID:25149239 "Europe PMC" xref: PMID:26147883 "Europe PMC" xref: PMID:26628016 "Europe PMC" xref: PMID:26735732 "Europe PMC" xref: PMID:27157530 "Europe PMC" xref: PMID:27378613 "Europe PMC" xref: PPDB:324 xref: Reaxys:8346184 "Reaxys" is_a: CHEBI:132963 ! butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate relationship: has_functional_parent CHEBI:83599 ! fluazifop-P relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:70722 ! EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor relationship: is_enantiomer_of CHEBI:132965 ! (S)-fluazifop-butyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H20F3NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAIZTNZGPYBOGF-CYBMUJFWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "383.362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "383.13444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F" xsd:string [Term] id: CHEBI:132965 name: (S)-fluazifop-butyl namespace: chebi_ontology def: "A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl." [] subset: 3_STAR synonym: "butyl (2S)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "butyl (2S)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate" RELATED [ChEBI] synonym: "butyl (S)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate" RELATED [ChEBI] xref: PMID:21487707 "Europe PMC" xref: PMID:26735732 "Europe PMC" is_a: CHEBI:132963 ! butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate relationship: is_enantiomer_of CHEBI:132964 ! fluazifop-P-butyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H20F3NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAIZTNZGPYBOGF-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "383.362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "383.13444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F" xsd:string [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 "Europe PMC" xref: Wikipedia:Radiosensitizer is_a: CHEBI:23888 ! drug [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:133193 name: (S)-imazamox(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox." [] subset: 3_STAR synonym: "(S)-imazamox anion" RELATED [ChEBI] synonym: "2-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate" RELATED [ChEBI] synonym: "2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate" EXACT IUPAC_NAME [IUPAC] synonym: "5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid" RELATED [IUPAC] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:83743 ! (S)-imazamox relationship: is_enantiomer_of CHEBI:131899 ! (R)-imazamox(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H18N3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NUPJIGQFXCQJBK-HNNXBMFYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.13028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O" xsd:string [Term] id: CHEBI:133249 name: saturated fatty aldehyde namespace: chebi_ontology def: "A fatty aldehyde in which there is no carbon-carbon unsaturation." [] subset: 3_STAR synonym: "a saturated fatty aldehyde" RELATED [UniProt] synonym: "saturated fatty aldehydes" RELATED [ChEBI] xref: PMID:14564727 "Europe PMC" xref: PMID:17805609 "Europe PMC" xref: PMID:4531008 "Europe PMC" is_a: CHEBI:35746 ! fatty aldehyde relationship: has_functional_parent CHEBI:26607 ! saturated fatty acid 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 "29.018" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C([H])=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:133331 name: metal oxide namespace: chebi_ontology def: "An inorganic oxide that is an oxide of any metal." [] subset: 3_STAR synonym: "metal oxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide [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:133972 name: primary nitroalkane namespace: chebi_ontology def: "A nitroalkane in which the nitro group is attached to a terminal carbon. Major microspecies at pH 7.3." [] subset: 3_STAR synonym: "a primary nitroalkane" RELATED [UniProt] xref: MetaCyc:Nitroalkanes "SUBMITTER" xref: PMID:1710166 "Europe PMC" xref: PMID:26506056 "Europe PMC" xref: PMID:7762004 "Europe PMC" is_a: CHEBI:7587 ! nitroalkane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.032" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.00855" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([N+]([O-])=O)*" xsd:string [Term] id: CHEBI:134024 name: chlorofluorocarbon namespace: chebi_ontology def: "An organochlorine compound derived from methane, ethane or propane that contains atoms of carbon, chlorine, and fluorine only. They are nontoxic, nonflammable chemicals used in aerosol sprays and as refrigerants. Being ozone depletion agents, their manufacture and use is being phased out under the Montreal Protocol." [] subset: 3_STAR synonym: "CFC" RELATED [ChEBI] synonym: "CFCs" RELATED [ChEBI] synonym: "chlorofluorocarbons" RELATED [ChEBI] xref: Wikipedia:Chlorofluorocarbon is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:76413 ! greenhouse gas relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:134040 name: hydrochlorofluorocarbon namespace: chebi_ontology def: "An organochlorine compound derived from methane, ethane or propane that contains atoms of hydrogen, chlorine, fluorine, and carbon only." [] subset: 3_STAR synonym: "HCFC" RELATED [ChEBI] synonym: "HCFCs" RELATED [ChEBI] synonym: "hydro-chlorofluorocarbon" RELATED [ChEBI] synonym: "hydro-chlorofluorocarbons" RELATED [ChEBI] synonym: "hydrochlorofluorocarbons" RELATED [ChEBI] is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound [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:134044 name: 1,4-dioxine namespace: chebi_ontology def: "An oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic." [] subset: 3_STAR synonym: "1,4-dioxin" RELATED [ChemIDplus] synonym: "1,4-dioxine" EXACT IUPAC_NAME [IUPAC] synonym: "dioxin" RELATED [ChEBI] synonym: "p-dioxin" RELATED [ChemIDplus] xref: CAS:290-67-5 "ChemIDplus" xref: Wikipedia:1\,4-Dioxin is_a: CHEBI:38104 ! oxacycle property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVGZZAHHUNAVKZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=COC=CO1" xsd:string [Term] id: CHEBI:134045 name: polychlorinated dibenzodioxines and related compounds namespace: chebi_ontology def: "Organochlorine compounds that are polychlorinated dibenzodioxines and structurally related entities that are persistant organic pollutants. These include polychlorinated dibenzofurans as well as polychlorinated and polybrominated biphenyls They vary widely in their toxicity, but their toxic mode of action is through the aryl hydrocarbon receptor." [] subset: 3_STAR synonym: "dioxins and dioxin-like compounds" RELATED [ChEBI] synonym: "DLCs" RELATED [ChEBI] synonym: "PCDDs and related compounds" RELATED [ChEBI] synonym: "polychlorinated dibenzodioxins and related compounds" RELATED [ChEBI] xref: Wikipedia:Dioxins_and_dioxin-like_compounds is_a: CHEBI:36684 ! organohalogen compound relationship: has_role CHEBI:77853 ! persistent organic pollutant [Term] id: CHEBI:134046 name: polychlorinated dibenzofuran namespace: chebi_ontology def: "A member of the class of benzofurans that is benzofuran in which two or more of the hydrogens have reen replaced by chlorines." [] subset: 3_STAR synonym: "PCDF" RELATED [ChEBI] synonym: "PCDFs" RELATED [ChEBI] synonym: "polychlorinated dibenzofurans" RELATED [ChEBI] xref: PMID:24279584 "Europe PMC" xref: PMID:25754105 "Europe PMC" xref: PMID:27043380 "Europe PMC" xref: PMID:27555483 "Europe PMC" xref: PMID:27776226 "Europe PMC" xref: PMID:27776233 "Europe PMC" xref: Wikipedia:Polychlorinated_dibenzofurans is_a: CHEBI:134045 ! polychlorinated dibenzodioxines and related compounds is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38922 ! dibenzofurans relationship: has_role CHEBI:138015 ! endocrine disruptor [Term] id: CHEBI:134047 name: bromobiphenyl namespace: chebi_ontology def: "A bromoarene that consists of a biphenyl skeleton substituted by one or more bromo groups." [] subset: 3_STAR synonym: "bromobiphenyls" RELATED [ChEBI] is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:37148 ! bromoarene is_a: CHEBI:37149 ! bromobenzenes [Term] id: CHEBI:134049 name: polybromobiphenyl namespace: chebi_ontology def: "A biphenyl compound containing between 2 and 10 bromine atoms attached to the two benzene rings." [] subset: 3_STAR synonym: "PBB" RELATED [ChEBI] synonym: "PBBs" RELATED [ChEBI] synonym: "polybrominated biphenyl" RELATED [ChEBI] synonym: "polybrominated biphenyls" RELATED [ChEBI] synonym: "polybromobiphenyls" RELATED [ChEBI] xref: Wikipedia:Polybrominated_biphenyl is_a: CHEBI:134045 ! polychlorinated dibenzodioxines and related compounds is_a: CHEBI:134047 ! bromobiphenyl [Term] id: CHEBI:134050 name: 2,2',4,4',5,5'-hexabromobiphenyl namespace: chebi_ontology def: "A polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines." [] subset: 3_STAR synonym: "2,2',4,4',5,5'-hexabromo[biphenyl]" EXACT IUPAC_NAME [IUPAC] synonym: "2,2'4,4',5,5'-hexabromo-1,1'-biphenyl" RELATED [ChemIDplus] synonym: "2,4,5,2',4',5'-hexabromobiphenyl" RELATED [ChemIDplus] synonym: "PBB 153" RELATED [ChemIDplus] synonym: "PBB-153" RELATED [ChEBI] synonym: "PBB153" RELATED [ChEBI] xref: CAS:59080-40-9 "NIST Chemistry WebBook" xref: PMID:15099731 "Europe PMC" xref: PMID:18255122 "Europe PMC" xref: PMID:19034893 "Europe PMC" xref: PMID:23721586 "Europe PMC" xref: PMID:27474862 "Europe PMC" xref: PMID:27521000 "Europe PMC" xref: Reaxys:1991358 "Reaxys" is_a: CHEBI:134049 ! polybromobiphenyl 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 "C12H4Br6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HMBBJSKXDBUNNT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "627.582" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "621.54133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)Br" xsd:string [Term] id: CHEBI:134069 name: copper oxide namespace: chebi_ontology def: "Any metal oxide in which the metallic component is copper." [] subset: 3_STAR synonym: "copper oxides" RELATED [ChEBI] is_a: CHEBI:133331 ! metal oxide is_a: CHEBI:23377 ! copper molecular entity [Term] id: CHEBI:134091 name: perfluorinated compound namespace: chebi_ontology def: "An organofluorine compound containing only C-F bonds (no C-H bonds) and C-C bonds but also other heteroatoms (particularly other halogens, oxygen, and sulfur). Their properties represent a blend of fluorocarbons (containing only C-F and C-C bonds) and the parent functionalised organic species." [] subset: 3_STAR synonym: "perfluorinated compounds" RELATED [ChEBI] synonym: "PFC" RELATED [ChEBI] synonym: "PFCs" RELATED [ChEBI] xref: Wikipedia:Perfluorinated_compound is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:134092 name: arsenocholine namespace: chebi_ontology def: "An arsonium ion that is choline in which the central nitrogen has been replaced by arsenic." [] subset: 3_STAR synonym: "(2-hydroxyethyl)(trimethyl)arsanium" EXACT IUPAC_NAME [IUPAC] synonym: "(2-Hydroxyethyl)trimethylarsonium" RELATED [ChemIDplus] xref: AGR:IND86035749 "Europe PMC" xref: AGR:IND92025878 "Europe PMC" xref: CAS:39895-81-3 "ChemIDplus" xref: HMDB:HMDB0032683 xref: PMID:1580419 "Europe PMC" xref: PMID:16746711 "Europe PMC" xref: PMID:2363511 "Europe PMC" xref: PMID:27277209 "Europe PMC" xref: PMID:2953397 "Europe PMC" xref: PMID:3288685 "Europe PMC" xref: PMID:3349210 "Europe PMC" xref: PMID:3435795 "Europe PMC" xref: PMID:6642710 "Europe PMC" xref: PMID:6719099 "Europe PMC" xref: Reaxys:1736750 "Reaxys" is_a: CHEBI:33406 ! organoarsenic compound is_a: CHEBI:62607 ! arsonium ion relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:76507 ! marine metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H14AsO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H14AsO/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 "ORLOBEXOFQEWFQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.086" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.02551" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[As+](CCO)(C)(C)C" xsd:string [Term] id: CHEBI:134094 name: polybromodiphenyl ether namespace: chebi_ontology def: "An aromatic ether that is diphenyl ether carrying between 2 and 10 bromo substituents attached to the two benzene rings." [] subset: 3_STAR synonym: "PBDE" RELATED [ChEBI] synonym: "polybrominated diphenyl ether" RELATED [ChEBI] synonym: "polybrominated diphenyl ethers" RELATED [ChEBI] synonym: "polybromodiphenyl ethers" RELATED [ChEBI] xref: PMID:11482396 "Europe PMC" xref: PMID:12850095 "Europe PMC" xref: PMID:15568467 "Europe PMC" xref: PMID:17638602 "Europe PMC" xref: PMID:17904639 "Europe PMC" xref: PMID:19100622 "Europe PMC" xref: PMID:19260376 "Europe PMC" xref: PMID:20100501 "Europe PMC" xref: PMID:20557935 "Europe PMC" xref: PMID:24270005 "Europe PMC" xref: Wikipedia:Polybrominated_diphenyl_ethers is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:37149 ! bromobenzenes relationship: has_functional_parent CHEBI:39258 ! diphenyl ether relationship: has_role CHEBI:138015 ! endocrine disruptor relationship: has_role CHEBI:77853 ! persistent organic pollutant relationship: has_role CHEBI:79314 ! flame retardant [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:134251 name: guaiacols namespace: chebi_ontology alt_id: CHEBI:13645 def: "Any phenol carrying an additional methoxy substituent at the ortho-position." [] subset: 3_STAR synonym: "1-hydroxy-2-methoxybenzenes" RELATED [ChEBI] synonym: "2-methoxyphenol" RELATED [ChEBI] synonym: "2-methoxyphenol derivative" RELATED [SUBMITTER] synonym: "2-methoxyphenol derivatives" RELATED [ChEBI] synonym: "2-methoxyphenols" RELATED [ChEBI] synonym: "a guaiacol" RELATED [UniProt] synonym: "catechol monomethyl ether" RELATED [ChEBI] synonym: "catechol monomethyl ethers" RELATED [ChEBI] synonym: "o-methoxyphenol" RELATED [ChEBI] synonym: "o-methoxyphenols" RELATED [ChEBI] synonym: "ortho-methoxyphenol" RELATED [ChEBI] synonym: "ortho-methoxyphenols" RELATED [ChEBI] xref: MetaCyc:Guaiacols is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:33853 ! phenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H4O2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(=C(C(=C1*)*)*)OC)O)*" 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:134363 name: tertiary amine oxide namespace: chebi_ontology def: "An N-oxide where there are three organic groups bonded to the nitrogen atom." [] subset: 3_STAR synonym: "tertiary amine oxides" RELATED [ChEBI] xref: Patent:EP0545208 xref: Patent:EP0757983 xref: Patent:EP0866058 xref: Patent:EP1068179 xref: Patent:US4206204 xref: Patent:WO9950236 is_a: CHEBI:35580 ! N-oxide relationship: has_functional_parent CHEBI:50996 ! tertiary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NOR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.006" 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: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:134397 name: tertiary 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 other carbons (R4,R5 =/= H)." [] subset: 3_STAR synonym: "tertiary allylic alcohols" RELATED [ChEBI] is_a: CHEBI:134361 ! allylic alcohol 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 "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:134438 name: titanium oxides namespace: chebi_ontology def: "A class containing any titanium molecular entity that is an oxide of titanium." [] subset: 3_STAR synonym: "titanium oxide" RELATED [ChEBI] is_a: CHEBI:37217 ! titanium molecular entity [Term] id: CHEBI:134441 name: titanium oxide nanoparticle namespace: chebi_ontology def: "A nanoparticle composed of any titanium oxide." [] subset: 3_STAR is_a: CHEBI:134438 ! titanium oxides is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:134688 name: naltrexone(1+) namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:7465 ! naltrexone [Term] id: CHEBI:136184 name: jasmonic acid anion namespace: chebi_ontology def: "A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "a jasmonate" RELATED [UniProt] synonym: "jasmonate anion" RELATED [ChEBI] synonym: "{3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:Jasmonic-Acids is_a: CHEBI:35975 ! 5-oxo monocarboxylic acid anion relationship: has_role CHEBI:24937 ! jasmonates property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNJFBWYDHIGLCU-ARJAWSKDSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "209.262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.11832" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(CCC1=O)CC([O-])=O)C/C=C\\CC" 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: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:136643 name: propesticide namespace: chebi_ontology def: "A prodrug that, on administration, undergoes chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active pesticide for which it is a propesticide." [] subset: 3_STAR synonym: "pro-pesticide" RELATED [ChEBI] synonym: "pro-pesticides" RELATED [ChEBI] synonym: "propesticides" RELATED [ChEBI] xref: AGR:IND84086009 "Europe PMC" xref: PMID:26449612 "Europe PMC" is_a: CHEBI:136859 ! pro-agent is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:136644 name: proinsecticide namespace: chebi_ontology def: "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active insecticide for which it is a proinsecticide." [] subset: 3_STAR synonym: "pro-insecticide" RELATED [ChEBI] synonym: "pro-insecticides" RELATED [ChEBI] synonym: "proinsecticides" RELATED [ChEBI] xref: AGR:IND20386178 "Europe PMC" xref: AGR:IND84086011 "Europe PMC" xref: AGR:IND89021681 "Europe PMC" xref: AGR:IND92003154 "Europe PMC" xref: PMID:16172027 "Europe PMC" xref: PMID:26449612 "Europe PMC" xref: PMID:27414472 "Europe PMC" xref: PMID:27976502 "Europe PMC" is_a: CHEBI:136643 ! propesticide is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:136646 name: proherbicide namespace: chebi_ontology def: "A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide." [] subset: 3_STAR synonym: "pro-herbicide" RELATED [ChEBI] synonym: "pro-herbicides" RELATED [ChEBI] synonym: "proherbicides" RELATED [ChEBI] xref: AGR:IND43789627 "Europe PMC" xref: PMID:12232216 "Europe PMC" xref: PMID:26449612 "Europe PMC" xref: PMID:27280658 "Europe PMC" is_a: CHEBI:136643 ! propesticide is_a: CHEBI:24527 ! herbicide [Term] id: CHEBI:136684 name: pyrazolooxadiazepine namespace: chebi_ontology def: "An organic heterobicyclic compound whose skeleton consists of a pyrazole ring ortho-fused to a diazepine ring." [] subset: 3_STAR synonym: "pyrazolooxadiazepin" RELATED [ChEBI] synonym: "pyrazolooxadiazepines" RELATED [ChEBI] synonym: "pyrazolooxadiazepins" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:1367 name: 3,3',4,4'-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines." [] subset: 3_STAR synonym: "3,3',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "3,4,3',4'-Tetra coplanar polychlorinated biphenyl" RELATED [ChemIDplus] synonym: "3,4,3',4'-Tetrachlorobiphenyl" RELATED [KEGG_COMPOUND] synonym: "PCB 77" RELATED [KEGG_COMPOUND] xref: Beilstein:2051251 "Beilstein" xref: CAS:32598-13-3 "KEGG COMPOUND" xref: KEGG:C11057 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:36720 ! tetrachlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H6Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UQMGJOKDKOLIDP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.98684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "289.92236" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1" xsd:string [Term] id: CHEBI:136702 name: ximelagatran (hydroxylamine form) namespace: chebi_ontology def: "A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran." [] subset: 3_STAR synonym: "ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC] xref: PMID:28338626 "Europe PMC" xref: Reaxys:9741940 "Reaxys" is_a: CHEBI:140325 ! secondary carboxamide is_a: CHEBI:140326 ! tertiary carboxamide is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:24709 ! hydroxylamines is_a: CHEBI:38777 ! azetidines relationship: is_tautomer_of CHEBI:65172 ! ximelagatran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H35N5O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZXIBCJHYVWYIKI-PZJWPPBQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "473.566" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "473.26382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O" xsd:string [Term] id: CHEBI:136849 name: 3-oxo-Delta(4)-steroid group namespace: chebi_ontology def: "An organic group derived from any 3-oxo-Delta(4)-steroid." [] subset: 3_STAR synonym: "a 3-oxo-Delta4-steroid group" RELATED [UniProt] is_a: CHEBI:33247 ! organic group 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/mass "94.111" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C*)*C(CC1=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 "Europe PMC" is_a: CHEBI:33232 ! application [Term] id: CHEBI:136889 name: 5beta steroid namespace: chebi_ontology def: "Any steroid that has beta-configuration at position 5." [] subset: 3_STAR synonym: "5beta steroids" RELATED [ChEBI] synonym: "5beta-steroid" RELATED [ChEBI] synonym: "5beta-steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:13719 name: acetylsalicylate namespace: chebi_ontology def: "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "acetylsalicylate" EXACT [UniProt] xref: Beilstein:3906821 "Beilstein" xref: HMDB:HMDB0001879 xref: MetaCyc:CPD-524 xref: Reaxys:3906821 "Reaxys" is_a: CHEBI:22718 ! benzoates relationship: has_functional_parent CHEBI:30762 ! salicylate relationship: is_conjugate_base_of CHEBI:15365 ! acetylsalicylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H7O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BSYNRYMUTXBXSQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.14948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Oc1ccccc1C([O-])=O" xsd:string [Term] id: CHEBI:137419 name: secondary ammonium ion namespace: chebi_ontology def: "An organic cation obtained by protonation of any secondary amine; 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 "SUBMITTER" 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:137504 name: quinoxaline herbicide namespace: chebi_ontology def: "A quinoxaline pesticide that has herbicidal activity." [] subset: 3_STAR synonym: "quinoxaline herbicides" RELATED [ChEBI] is_a: CHEBI:38821 ! quinoxaline pesticide relationship: has_role CHEBI:24527 ! herbicide [Term] id: CHEBI:137507 name: quizalofop-P namespace: chebi_ontology def: "A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet." [] subset: 3_STAR synonym: "(+)-quizalofop" RELATED [ChEBI] synonym: "(+)-quizalofop-acid" RELATED [ChEBI] synonym: "(2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoic acid" RELATED [Alan_Wood's_Pesticides] synonym: "(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-(+)-quizalofop" RELATED [ChemIDplus] synonym: "(R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionic acid" RELATED [Alan_Wood's_Pesticides] synonym: "(R)-quizalofop" RELATED [ChEBI] synonym: "DPX-Y 6202-31" RELATED [ChemIDplus] xref: CAS:94051-08-8 "Alan Wood's Pesticides" xref: Pesticides:quizalofop-p "Alan Wood's Pesticides" xref: PMID:24964043 "Europe PMC" xref: PMID:26971169 "Europe PMC" xref: PMID:28692891 "Europe PMC" xref: Reaxys:8395822 "Reaxys" is_a: CHEBI:137504 ! quinoxaline herbicide is_a: CHEBI:137509 ! 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid relationship: has_role CHEBI:70722 ! EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor relationship: is_enantiomer_of CHEBI:137513 ! (S)-quizalofop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H13ClN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABOOPXYCKNFDNJ-SNVBAGLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.05638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(O)=O)C" xsd:string [Term] id: CHEBI:137509 name: 2-\{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid namespace: chebi_ontology def: "A monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group." [] subset: 3_STAR synonym: "2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38771 ! quinoxaline derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H13ClN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABOOPXYCKNFDNJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.05638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(O)=O)C" xsd:string [Term] id: CHEBI:137513 name: (S)-quizalofop namespace: chebi_ontology def: "A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P." [] subset: 3_STAR synonym: "(-)-quizalofop" RELATED [ChEBI] synonym: "(-)-quizalofop-acid" RELATED [ChEBI] synonym: "(2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionic acid" RELATED [ChEBI] is_a: CHEBI:137509 ! 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid relationship: is_enantiomer_of CHEBI:137507 ! quizalofop-P property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H13ClN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABOOPXYCKNFDNJ-JTQLQIEISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.05638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(O)=O)C" xsd:string [Term] id: CHEBI:137937 name: ethyl 2-\{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate namespace: chebi_ontology def: "An ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol." [] subset: 3_STAR synonym: "ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate" RELATED [ChEBI] xref: PPDB:582 is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38771 ! quinoxaline derivative relationship: has_functional_parent CHEBI:137509 ! 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H17ClN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSUHJPCHFDQAIT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.08768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(OCC)=O)C" xsd:string [Term] id: CHEBI:137938 name: quizalofop-P-ethyl namespace: chebi_ontology def: "An ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax." [] subset: 3_STAR synonym: "(+)-quizalofop-ethyl" RELATED [ChEBI] synonym: "ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate" RELATED [Alan_Wood's_Pesticides] synonym: "ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate" EXACT IUPAC_NAME [IUPAC] xref: CAS:100646-51-3 "Alan Wood's Pesticides" xref: Pesticides:derivatives/quizalofop-p-ethyl "Alan Wood's Pesticides" xref: PMID:17090107 "Europe PMC" xref: PMID:17938739 "Europe PMC" xref: PMID:24964043 "Europe PMC" xref: PMID:26139867 "Europe PMC" xref: PMID:26971169 "Europe PMC" xref: PMID:27987479 "Europe PMC" xref: PMID:28027504 "Europe PMC" xref: PMID:28027508 "Europe PMC" xref: PMID:28490371 "Europe PMC" xref: PPDB:583 xref: Reaxys:13263419 "Reaxys" xref: Reaxys:9648298 "Reaxys" is_a: CHEBI:137504 ! quinoxaline herbicide is_a: CHEBI:137937 ! ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate relationship: has_functional_parent CHEBI:137507 ! quizalofop-P relationship: has_role CHEBI:136646 ! proherbicide relationship: has_role CHEBI:33286 ! agrochemical relationship: is_enantiomer_of CHEBI:137939 ! (S)-quizalofop-ethyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H17ClN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSUHJPCHFDQAIT-GFCCVEGCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.08768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC)=O)C" xsd:string [Term] id: CHEBI:137939 name: (S)-quizalofop-ethyl namespace: chebi_ontology def: "An ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has S configuration." [] subset: 3_STAR synonym: "ethyl (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "ethyl (2S)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propionate" RELATED [ChEBI] xref: PMID:22566128 "Europe PMC" is_a: CHEBI:137937 ! ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate relationship: is_enantiomer_of CHEBI:137938 ! quizalofop-P-ethyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H17ClN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSUHJPCHFDQAIT-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.08768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(OCC)=O)C" xsd:string [Term] id: CHEBI:137978 name: 1,3-dichloropropane namespace: chebi_ontology def: "A chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine." [] subset: 3_STAR synonym: "1,3-DCP" RELATED [ChEBI] synonym: "1,3-dichloropropane" EXACT IUPAC_NAME [IUPAC] synonym: "CH2ClCH2CH2Cl" RELATED [ChEBI] synonym: "Cl(CH2)3Cl" RELATED [ChEBI] synonym: "ClCH2CH2CH2Cl" RELATED [ChEBI] synonym: "trimethylene dichloride" RELATED [ChemIDplus] xref: AGR:IND23328194 "Europe PMC" xref: CAS:142-28-9 "NIST Chemistry WebBook" xref: Patent:EP1067105 xref: PMID:14709629 "Europe PMC" xref: PMID:28416262 "Europe PMC" xref: PMID:9008720 "Europe PMC" xref: Reaxys:505960 "Reaxys" is_a: CHEBI:23115 ! chlorohydrocarbon is_a: CHEBI:23128 ! chloroalkane relationship: has_role CHEBI:25491 ! nematicide 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 "C3H6Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHRUOJUYPBUZOS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.986" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.98466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCCCl" xsd:string [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 any tertiary amine." [] 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:32876 ! tertiary amine 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:138000 name: 3-(1-methylpyrrolidin-2-yl)pyridine namespace: chebi_ontology def: "An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2." [] subset: 3_STAR synonym: "3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:26456 ! pyrrolidine alkaloid is_a: CHEBI:46775 ! N-alkylpyrrolidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNICXCGAKADSCV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.11570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C2N(CCC2)C)C=NC1" xsd:string [Term] id: CHEBI:138001 name: 2-bromophenyl 2,4-dibromophenyl ether namespace: chebi_ontology def: "A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines." [] subset: 3_STAR synonym: "2,2',4-triBDE" RELATED [ChEBI] synonym: "2,2',4-tribromodiphenyl ether" RELATED [ChemIDplus] synonym: "2,4-dibromo-1-(2-bromophenoxy)benzene" RELATED [ChemIDplus] synonym: "2,4-dibromophenyl 2-bromophenyl ether" RELATED [ChemIDplus] synonym: "2-bromophenyl 2,4-dibromophenyl ether" EXACT IUPAC_NAME [IUPAC] synonym: "2-bromophenyl(2,4-dibromophenyl) ether" RELATED [ChemIDplus] synonym: "BDE 17" RELATED [ChEBI] synonym: "BDE-17" RELATED [ChEBI] synonym: "PBDE 17" RELATED [ChemIDplus] synonym: "PBDE-17" RELATED [ChEBI] xref: CAS:147217-75-2 "ChemIDplus" xref: PMID:23959216 "Europe PMC" xref: PMID:25463252 "Europe PMC" xref: PMID:26791419 "Europe PMC" xref: PMID:26809479 "Europe PMC" xref: PMID:27836138 "Europe PMC" xref: PMID:28013469 "Europe PMC" xref: PMID:28167443 "Europe PMC" xref: PMID:28293827 "Europe PMC" xref: Reaxys:8410171 "Reaxys" is_a: CHEBI:134094 ! polybromodiphenyl ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Br3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Br3O/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYBFILXLBMWOLI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "406.894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "403.80470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C=1C=CC=CC1Br)C=2C(=CC(=CC2)Br)Br" 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 "Europe PMC" xref: PMID:28356401 "Europe PMC" xref: PMID:28526231 "Europe PMC" xref: Wikipedia:Endocrine_disruptor is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:138036 name: 4-bromophenyl 2,4-dibromophenyl ether namespace: chebi_ontology def: "A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines." [] subset: 3_STAR synonym: "2,4,4'-triBDE" RELATED [ChEBI] synonym: "2,4,4'-tribrominated diphenyl ether" RELATED [ChEBI] synonym: "2,4,4'-tribromodiphenyl ether" RELATED [ChemIDplus] synonym: "2,4-dibromo-1-(4-bromophenoxy)benzene" RELATED [ChEBI] synonym: "4-bromophenyl 2,4-dibromophenyl ether" EXACT IUPAC_NAME [IUPAC] synonym: "BDE-28" RELATED [ChemIDplus] synonym: "BDE28" RELATED [ChEBI] synonym: "PBDE 28" RELATED [ChemIDplus] synonym: "PBDE-28" RELATED [ChEBI] synonym: "tribromodiphenyl ether 28" RELATED [ChemIDplus] xref: CAS:41318-75-6 "ChemIDplus" xref: PMID:22266365 "Europe PMC" xref: PMID:24191540 "Europe PMC" xref: PMID:24191731 "Europe PMC" xref: PMID:26743650 "Europe PMC" xref: PMID:27573363 "Europe PMC" xref: PMID:28293827 "Europe PMC" xref: PMID:28436496 "Europe PMC" xref: PMID:28557710 "Europe PMC" xref: Reaxys:2530803 "Reaxys" is_a: CHEBI:134094 ! polybromodiphenyl ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Br3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UPNBETHEXPIWQX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "406.894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "403.80470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C=1C=CC(=CC1Br)Br)C=2C=CC(=CC2)Br" xsd:string [Term] id: CHEBI:138038 name: 2,4-dibromophenyl 3,4-dibromophenyl ether namespace: chebi_ontology def: "A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines." [] subset: 3_STAR synonym: "1,2-dibromo-4-(2,4-dibromophenoxy)benzene" EXACT IUPAC_NAME [IUPAC] synonym: "2,3',4,4'-tetra-BDE" RELATED [ChEBI] synonym: "2,3',4,4'-tetrabromodiphenyl ether" RELATED [ChemIDplus] synonym: "2,4,3',4`-tetrabromodiphenyl ether" RELATED [ChEBI] synonym: "2,4-dibromo-1-(3,4-dibromophenoxy)benzene" RELATED [ChEBI] synonym: "BDE 66" RELATED [ChEBI] synonym: "BDE-66" RELATED [ChEBI] synonym: "PBDE 66" RELATED [ChEBI] synonym: "PBDE-66" RELATED [ChEBI] xref: CAS:189084-61-5 "NIST Chemistry WebBook" xref: PMID:24290225 "Europe PMC" xref: PMID:26194239 "Europe PMC" xref: PMID:26942685 "Europe PMC" xref: PMID:28013469 "Europe PMC" xref: PMID:28293827 "Europe PMC" xref: Reaxys:8417297 "Reaxys" is_a: CHEBI:134094 ! polybromodiphenyl ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H6Br4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H6Br4O/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHUMTYRHKMCVAG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "485.790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "481.71522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C=1C=CC(=CC1Br)Br)C=2C=CC(=C(C2)Br)Br" xsd:string [Term] id: CHEBI:138064 name: 2,4-dibromophenyl 2,3,4-tribromophenyl ether namespace: chebi_ontology def: "A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines." [] subset: 3_STAR synonym: "1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene" RELATED [ChEBI] synonym: "2,2',3,4,4'-penta-BDE" RELATED [ChEBI] synonym: "2,2',3,4,4'-pentabromodiphenyl ether" RELATED [ChemIDplus] synonym: "2,4-dibromophenyl 2,3,4-tribromophenyl ether" EXACT IUPAC_NAME [IUPAC] synonym: "BDE 85" RELATED [ChemIDplus] synonym: "BDE-85" RELATED [ChEBI] synonym: "PBDE 85" RELATED [ChemIDplus] synonym: "PBDE-85" RELATED [ChEBI] xref: CAS:182346-21-0 "ChemIDplus" xref: HMDB:HMDB0037516 xref: PMID:18762292 "Europe PMC" xref: PMID:21772022 "Europe PMC" xref: PMID:26785211 "Europe PMC" xref: PMID:26942685 "Europe PMC" xref: PMID:28013469 "Europe PMC" xref: Reaxys:7538430 "Reaxys" is_a: CHEBI:134094 ! polybromodiphenyl ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H5Br5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMLQSUZPTTUUDP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "564.686" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "559.62573" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C=1C=CC(=C(C1Br)Br)Br)C=2C=CC(=CC2Br)Br" xsd:string [Term] id: CHEBI:138065 name: 2,4-dibromophenyl 2,4,6-tribromophenyl ether namespace: chebi_ontology def: "A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines." [] subset: 3_STAR synonym: "1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene" RELATED [ChemIDplus] synonym: "2,2',4,4',6-brominated diphenyl ether" RELATED [ChemIDplus] synonym: "2,4-dibromophenyl 2,4,6-tribromophenyl ether" EXACT IUPAC_NAME [IUPAC] synonym: "BDE 100" RELATED [ChemIDplus] synonym: "BDE-100" RELATED [ChemIDplus] synonym: "BDE100" RELATED [ChEBI] synonym: "PBDE 100" RELATED [ChemIDplus] synonym: "PBDE-100" RELATED [ChEBI] synonym: "PBDE100" RELATED [ChEBI] synonym: "pentabrominated diphenyl ether 100" RELATED [ChemIDplus] xref: CAS:189084-64-8 "ChemIDplus" xref: HMDB:HMDB0037516 xref: PMID:16507514 "Europe PMC" xref: PMID:21390402 "Europe PMC" xref: PMID:22884212 "Europe PMC" xref: PMID:23302053 "Europe PMC" xref: PMID:25629761 "Europe PMC" xref: PMID:26906616 "Europe PMC" xref: PMID:27068391 "Europe PMC" xref: PMID:27234317 "Europe PMC" xref: PMID:28395225 "Europe PMC" xref: PMID:28557710 "Europe PMC" xref: Reaxys:8152285 "Reaxys" is_a: CHEBI:134094 ! polybromodiphenyl ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H5Br5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSKIRYMHNFTRLR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "564.686" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "559.62573" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C=1C(=CC(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br" xsd:string [Term] id: CHEBI:138089 name: perfluorooctanesulfonamide namespace: chebi_ontology def: "A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group." [] subset: 3_STAR synonym: "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "heptadecafluorooctanesulphonamide" RELATED [ChemIDplus] synonym: "perfluoroctylsulfonamide" RELATED [ChemIDplus] synonym: "perfluorooctane sulfonamide" RELATED [ChEBI] synonym: "perfluorooctanesulfonic acid amide" RELATED [ChemIDplus] synonym: "PFOSA" RELATED [ChEBI] xref: CAS:754-91-6 "ChemIDplus" xref: PMID:16720684 "Europe PMC" xref: PMID:16786681 "Europe PMC" xref: PMID:17295423 "Europe PMC" xref: PMID:17384769 "Europe PMC" xref: PMID:18007991 "Europe PMC" xref: PMID:20951402 "Europe PMC" xref: PMID:25222623 "Europe PMC" xref: PMID:26053759 "Europe PMC" xref: PMID:27239709 "Europe PMC" xref: PMID:27276029 "Europe PMC" xref: PMID:28092384 "Europe PMC" xref: PMID:28350446 "Europe PMC" xref: Reaxys:1813858 "Reaxys" xref: Wikipedia:Perfluorooctanesulfonamide is_a: CHEBI:134091 ! perfluorinated compound is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:77853 ! persistent organic pollutant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H2F17NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRRXPPIDPYTNJG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "499.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "498.95348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F" 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:138141 name: 17alpha-hydroxy-C21-steroid namespace: chebi_ontology def: "Any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure." [] subset: 3_STAR synonym: "a 17alpha-hydroxy-C21-steroid" RELATED [UniProt] xref: MetaCyc:17a-hydroxy-C21-steroids "SUBMITTER" is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:61313 ! C21-steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H36O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JSIVWCLRCGAVHN-ILZKQPLKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.511" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.27662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC2C1(C3C(CC2)C4C(CC3)([C@](CC4)(CC)O)C)C" xsd:string [Term] id: CHEBI:138163 name: fomesafen(1-) namespace: chebi_ontology def: "An organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen." [] subset: 3_STAR synonym: "{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl}(methylsulfonyl)azanide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:81925 ! fomesafen property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H9ClF3N2O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BGZZWXTVIYUUEY-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "437.757" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "436.98274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F" 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:138366 name: bile acids namespace: chebi_ontology def: "Any member of a group of hydroxy steroids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine. In mammals bile acids almost invariably have 5beta-configuration, while in lower vertebrates, some bile acids, known as allo-bile acids, have 5alpha-configuration." [] subset: 3_STAR is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35350 ! hydroxy steroid is_a: CHEBI:36078 ! cholanoid [Term] id: CHEBI:13850 name: apoprotein namespace: chebi_ontology def: "An apoprotein is a protein devoid of its characteristic prosthetic group or metal." [] subset: 3_STAR synonym: "apoprotein" EXACT IUPAC_NAME [IUPAC] synonym: "apoproteins" RELATED [ChEBI] xref: KEGG:C16240 is_a: CHEBI:38560 ! simple protein relationship: has_role CHEBI:75771 ! mouse metabolite [Term] id: CHEBI:138518 name: dialkyl phosphate(1-) namespace: chebi_ontology def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH group of any dialkyl phosphate; major species at pH 7.3." [] subset: 3_STAR synonym: "a dialkyl phosphate" RELATED [UniProt] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16648 ! dialkyl phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.971" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.95342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(O*)(O*)([O-])=O" xsd:string [Term] id: CHEBI:138625 name: (+)-jasmonic acid anion namespace: chebi_ontology def: "A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "(1S,2S)-jasmonic acid anion" RELATED [ChEBI] synonym: "(3S,7S)-jasmonate" RELATED [UniProt] synonym: "{(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC] xref: PMID:11287667 "SUBMITTER" xref: Pubchem:7251180 "SUBMITTER" is_a: CHEBI:136184 ! jasmonic acid anion relationship: is_conjugate_base_of CHEBI:139300 ! (+)-jasmonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNJFBWYDHIGLCU-CMIOBCHKSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "209.262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.11832" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([O-])C[C@H]1[C@@H](C(CC1)=O)C/C=C\\CC" 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:139114 name: carotenoid psi-end group namespace: chebi_ontology def: "Any carotenoid derivative with a psi-end group." [] subset: 2_STAR synonym: "a carotenoid psi-end group" RELATED [UniProt] xref: MetaCyc:Carotenoid-psi-end-group is_a: CHEBI:23044 ! carotenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H27R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.418" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.21128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=C(\\CCC=C(C)C)/C)/C=C/C(=C/C=C/C(=C/*)/C)/C" xsd:string [Term] id: CHEBI:139218 name: secondary nitroalkane namespace: chebi_ontology def: "A nitroalkane in which the nitro group, -NO2, is attached to a saturated carbon atom which has two other carbon atoms attached to it. Major microspecies at pH 7.3." [] subset: 3_STAR synonym: "a secondary nitroalkane" RELATED [UniProt] xref: PMID:15609931 "Europe PMC" xref: PMID:1719412 "Europe PMC" xref: PMID:22543734 "Europe PMC" xref: PMID:7762004 "Europe PMC" xref: PMID:9437534 "Europe PMC" is_a: CHEBI:7587 ! nitroalkane 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:139300 name: (+)-jasmonic acid namespace: chebi_ontology def: "An oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring." [] subset: 3_STAR synonym: "(1S,2S)-jasmonic acid" RELATED [ChEBI] synonym: "{(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:2415413 "Reaxys" is_a: CHEBI:35871 ! oxo monocarboxylic acid is_a: CHEBI:36140 ! cyclopentanones relationship: has_role CHEBI:24937 ! jasmonates relationship: is_conjugate_acid_of CHEBI:138625 ! (+)-jasmonic acid anion relationship: is_enantiomer_of CHEBI:18292 ! jasmonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNJFBWYDHIGLCU-CMIOBCHKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "210.12559" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)C[C@H]1[C@@H](C(CC1)=O)C/C=C\\CC" xsd:string [Term] id: CHEBI:139361 name: TRP channel blocker namespace: chebi_ontology def: "An agent that inhibits the passage of cations through the transient receptor potential (TRP) channels." [] subset: 3_STAR synonym: "transient receptor potential channel blocker" RELATED [ChEBI] synonym: "transient receptor potential channel blockers" RELATED [ChEBI] synonym: "TRP channel blockers" RELATED [ChEBI] xref: PMID:17445088 "Europe PMC" xref: PMID:21198543 "Europe PMC" xref: PMID:21607648 "Europe PMC" xref: PMID:22308955 "Europe PMC" xref: Wikipedia:Transient_receptor_potential_channel is_a: CHEBI:142783 ! TRP channel modulator [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 "Beilstein" xref: CAS:302-11-4 "ChemIDplus" xref: Gmelin:239604 "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:139492 name: sensitiser namespace: chebi_ontology def: "A chemical compound that causes a substantial proportion of exposed people or animals to develop an allergic reaction in normal tissue after repeated exposure to the compound." [] subset: 3_STAR synonym: "sensitisers" RELATED [ChEBI] synonym: "sensitizer" RELATED [ChEBI] synonym: "sensitizers" RELATED [ChEBI] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:139512 name: EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor namespace: chebi_ontology def: "An EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of enoyl-[acyl-carrier-protein] reductase (NADH), EC 1.3.1.9." [] subset: 3_STAR synonym: "acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitor" RELATED [ChEBI] synonym: "acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitors" RELATED [ChEBI] synonym: "EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitors" RELATED [ChEBI] synonym: "EC 1.3.1.9 inhibitor" RELATED [ChEBI] synonym: "EC 1.3.1.9 inhibitors" RELATED [ChEBI] synonym: "enoyl-[acyl carrier protein] reductase inhibitor" RELATED [ChEBI] synonym: "enoyl-[acyl carrier protein] reductase inhibitors" RELATED [ChEBI] synonym: "enoyl-ACP reductase inhibitor" RELATED [ChEBI] synonym: "enoyl-ACP reductase inhibitors" RELATED [ChEBI] synonym: "ENR inhibitor" RELATED [ChEBI] synonym: "ENR inhibitors" RELATED [ChEBI] synonym: "NADH-enoyl acyl carrier protein reductase inhibitor" RELATED [ChEBI] synonym: "NADH-enoyl acyl carrier protein reductase inhibitors" RELATED [ChEBI] synonym: "NADH-specific enoyl-ACP reductase inhibitor" RELATED [ChEBI] synonym: "NADH-specific enoyl-ACP reductase inhibitors" RELATED [ChEBI] xref: Wikipedia:Enoyl-acyl_carrier_protein_reductase is_a: CHEBI:76857 ! EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor [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 "Europe PMC" xref: PMID:19908854 "Europe PMC" xref: PMID:20382022 "Europe PMC" xref: PMID:23295224 "Europe PMC" is_a: CHEBI:30879 ! alcohol is_a: CHEBI:52396 ! alpha-oxyketone [Term] id: CHEBI:139589 name: retinoid anion namespace: chebi_ontology def: "A carboxylic acid anion obtained by deprotonation of any retinoid carboxy group." [] subset: 3_STAR synonym: "retinoate" RELATED [ChEBI] synonym: "retinoates" RELATED [ChEBI] synonym: "retinoid anions" RELATED [ChEBI] synonym: "retinoid carboxylate anion" RELATED [ChEBI] synonym: "retinoid carboxylate anions" RELATED [ChEBI] synonym: "retinoid carboxylic acid anion" RELATED [ChEBI] synonym: "retinoid carboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion [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:140310 name: phenyl acetates namespace: chebi_ontology def: "An acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of any phenol." [] subset: 3_STAR synonym: "a phenyl acetate" RELATED [UniProt] synonym: "phenyl acetate derivative" RELATED [ChEBI] synonym: "phenyl acetate derivatives" RELATED [ChEBI] xref: MetaCyc:Phenyl-Acetates is_a: CHEBI:22712 ! benzenes is_a: CHEBI:47622 ! acetate ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H3O2R5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.109" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(=C(C(=C1*)*)*)*)*)OC(=O)C" xsd:string [Term] id: CHEBI:140322 name: triketone namespace: chebi_ontology def: "A compound that contains three ketone functionalities." [] subset: 3_STAR synonym: "triketones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:140323 name: beta-triketone namespace: chebi_ontology def: "A triketone in which the each ketone functionality is located beta- to the other two." [] subset: 3_STAR synonym: "beta-triketones" RELATED [ChEBI] is_a: CHEBI:140322 ! triketone [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:140326 name: tertiary carboxamide namespace: chebi_ontology def: "A carboxamide resulting from the formal condensation of a carboxylic acid with a secondary amine; formula RC(=O)NHR(1)R(2)." [] subset: 3_STAR synonym: "tertiary 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 "CNOR3" 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 "N(C(*)=O)(*)*" xsd:string [Term] id: CHEBI:140331 name: 4'-hydroxyflavanones namespace: chebi_ontology def: "Any hydroxyflavanone having a hydroxy substituent located at position 4'." [] subset: 3_STAR synonym: "a 4'-hydroxyflavanone" RELATED [UniProt] xref: MetaCyc:4-Hydroxyflavanones "SUBMITTER" is_a: CHEBI:24697 ! hydroxyflavanone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H3O3R9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.00822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(=C(C2=C1OC(C(C2=O)*)C3=C(C(=C(C(=C3*)*)O)*)*)*)*)*)*" 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:140426 name: 2,4,6-trichlorophenolate namespace: chebi_ontology def: "A phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol." [] subset: 3_STAR synonym: "2,4,6-trichlorophenol" RELATED [UniProt] synonym: "2,4,6-trichlorophenolate" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:TRICHLOROPHENOL xref: PMID:8680829 "Europe PMC" is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_base_of CHEBI:28755 ! 2,4,6-trichlorophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H2Cl3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LINPIYWFGCPVIE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.439" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.91767" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C(=C(C(=CC1Cl)Cl)[O-])Cl" xsd:string [Term] id: CHEBI:140489 name: tropomyosin-related kinase B receptor agonist namespace: chebi_ontology def: "An agonist that binds to and deactivates the tropomyosin-related kinase B (TrkB) receptor, the main signaling receptor of the neurotrophin brain-derived neurotrophic factor (BDNF)." [] subset: 3_STAR synonym: "TrkB receptor agonist" RELATED [ChEBI] synonym: "TrkB receptor agonists" RELATED [ChEBI] synonym: "tropomyosin-related kinase B receptor agonists" RELATED [ChEBI] xref: Wikipedia:Tropomyosin_receptor_kinase_B is_a: CHEBI:48705 ! agonist [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:140922 name: glioma-associated oncogene inhibitor namespace: chebi_ontology def: "An inhibitor of any of the glioma-associated oncogene (GLI) proteins." [] subset: 3_STAR synonym: "GLI inhibitor" RELATED [ChEBI] synonym: "GLI inhibitors" RELATED [ChEBI] synonym: "glioma-associated oncogene inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:141153 name: quinone outside inhibitor namespace: chebi_ontology def: "A mitochondrial cytochrome-bc1 complex inhibitor that acts at the Quinone 'outer' (Qo) binding site of the cytochrome-bc1 complex." [] subset: 3_STAR synonym: "Qo inhibitor" RELATED [ChEBI] synonym: "Qo inhibitors" RELATED [ChEBI] synonym: "QOI" RELATED [ChEBI] synonym: "QOIs" RELATED [ChEBI] synonym: "quinone outside inhibitors" RELATED [ChEBI] xref: Wikipedia:QoI is_a: CHEBI:24127 ! fungicide is_a: CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor [Term] id: CHEBI:141347 name: pinoxaden acid namespace: chebi_ontology def: "An organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden." [] subset: 3_STAR synonym: "8-(2,6-diethyl-4-methylphenyl)-9-hydroxy-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-7-one" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:31687354 "Reaxys" is_a: CHEBI:136684 ! pyrazolooxadiazepine is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33822 ! organic hydroxy compound relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:70722 ! EC 6.4.1.2 (acetyl-CoA carboxylase) 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 "C18H24N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,21H,4-9H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YWZBGRYDSPLRHR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "316.395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "316.17869" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC" xsd:string [Term] id: CHEBI:141349 name: 3,6-dichloro-2-methoxybenzoate namespace: chebi_ontology def: "Major microspecies at pH 7.3" [] subset: 2_STAR synonym: "3,6-dichloro-2-methoxybenzoate" EXACT [UniProt] synonym: "Dicamba" RELATED [SUBMITTER] xref: MetaCyc:CPD-11248 "SUBMITTER" is_a: CHEBI:22718 ! benzoates relationship: has_functional_parent CHEBI:23697 ! dichlorobenzene relationship: has_functional_parent CHEBI:59128 ! O-methylsalicylate relationship: is_conjugate_base_of CHEBI:81856 ! dicamba property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWEDIXLBFLAXBO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.96212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C=CC(=C1OC)Cl)Cl)C([O-])=O" xsd:string [Term] id: CHEBI:141474 name: diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate namespace: chebi_ontology def: "A diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group." [] subset: 3_STAR synonym: "diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:5381514 "Reaxys" is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:51307 ! diester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19O6PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXSJBGJIGXNWCI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.03607" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=S" xsd:string [Term] id: CHEBI:141475 name: (R)-malathion namespace: chebi_ontology def: "A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the R-enantiomer of malathion." [] subset: 3_STAR synonym: "(R)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate" RELATED [ChEBI] synonym: "diethyl (2R)-2-[(dimethoxyphosphorothioyl)thio]succinate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:141474 ! diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate relationship: is_enantiomer_of CHEBI:141476 ! (S)-malathion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19O6PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXSJBGJIGXNWCI-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.03607" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=S" xsd:string [Term] id: CHEBI:141476 name: (S)-malathion namespace: chebi_ontology def: "A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the S-enantiomer of malathion." [] subset: 3_STAR synonym: "(S)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate" RELATED [ChEBI] synonym: "diethyl (2S)-2-[(dimethoxyphosphorothioyl)thio]succinate" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:5381515 "Reaxys" is_a: CHEBI:141474 ! diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate relationship: is_enantiomer_of CHEBI:141475 ! (R)-malathion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19O6PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXSJBGJIGXNWCI-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.03607" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=S" xsd:string [Term] id: CHEBI:141493 name: carboxybiphenyl namespace: chebi_ontology def: "Any member of the class of biphenyls that has one or more carboxy groups attached to the biphenyl skeleton." [] subset: 3_STAR synonym: "carboxybiphenyls" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:22888 ! biphenyls [Term] id: CHEBI:141498 name: hemiaminal ether namespace: chebi_ontology def: "An organic amino compound that is a hemiaminal in which the hydrogen atom of the hydroxy group has been replaced by an organyl group. General formula: R2C(OR')NR2 ( R =/= H ). Also known as alpha-amino ethers." [] subset: 3_STAR synonym: "alpha-amino ether" RELATED [ChEBI] synonym: "alpha-amino ethers" RELATED [ChEBI] synonym: "hemiaminal ethers" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound is_a: CHEBI:50047 ! organic amino compound relationship: has_functional_parent CHEBI:73080 ! hemiaminal property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNOR5" 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 "N(C(O*)(*)*)(*)*" xsd:string [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 "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:142468 name: 1,2-dichloropropane namespace: chebi_ontology def: "A chloroalkane that is propane in which a hydrogen from each of two adjacent carbons has been replaced by chlorines." [] subset: 3_STAR xref: Reaxys:1718880 "Reaxys" is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23128 ! chloroalkane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KNKRKFALVUDBJE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.986" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.98466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(CCl)Cl" xsd:string [Term] id: CHEBI:142469 name: (R)-1,2-dichloropropane namespace: chebi_ontology def: "A 1,2-dichloropropane that has R configuration." [] subset: 3_STAR synonym: "(2R)-1,2-dichloropropane" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-dichloro-1,2 propane" RELATED [ChEBI] synonym: "(R)-1,2-DCP" RELATED [ChEBI] synonym: "(R)-alpha,beta-dichloropropane" RELATED [ChEBI] synonym: "(R)-alpha,beta-propylene dichloride" RELATED [ChEBI] synonym: "(R)-propylene dichloride" RELATED [ChEBI] xref: PMID:28527381 "Europe PMC" xref: Reaxys:1718882 "Reaxys" is_a: CHEBI:142468 ! 1,2-dichloropropane relationship: is_enantiomer_of CHEBI:142471 ! (S)-1,2-dichloropropane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KNKRKFALVUDBJE-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.986" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.98466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](CCl)Cl" xsd:string [Term] id: CHEBI:142471 name: (S)-1,2-dichloropropane namespace: chebi_ontology def: "A 1,2-dichloropropane that has S configuration." [] subset: 3_STAR synonym: "(2S)-1,2-DCP" RELATED [ChEBI] synonym: "(2S)-1,2-dichloropropane" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-alpha,beta-dichloropropane" RELATED [ChEBI] synonym: "(2S)-alpha,beta-propylene dichloride" RELATED [ChEBI] synonym: "(2S)-propylene dichloride" RELATED [ChEBI] xref: PMID:28527381 "Europe PMC" xref: Reaxys:1718881 "Reaxys" is_a: CHEBI:142468 ! 1,2-dichloropropane relationship: is_enantiomer_of CHEBI:142469 ! (R)-1,2-dichloropropane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KNKRKFALVUDBJE-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.986" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.98466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](CCl)Cl" 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:142544 name: tamsulosin(1+) namespace: chebi_ontology def: "A secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:9398 ! tamsulosin relationship: is_enantiomer_of CHEBI:142549 ! ent-tamsulosin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H29N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRHKJLXJIQTDTD-OAHLLOKOSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "409.522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "409.17917" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC" xsd:string [Term] id: CHEBI:142546 name: 5-(2-\{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide namespace: chebi_ontology def: "A secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group." [] subset: 3_STAR synonym: "5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "5-(2-{[2-(o-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide" RELATED [ChEBI] xref: PMID:2891044 "Europe PMC" is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:50995 ! secondary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRHKJLXJIQTDTD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "408.514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "408.17189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(OCCNC(CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC" xsd:string [Term] id: CHEBI:142548 name: ent-tamsulosin namespace: chebi_ontology def: "A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin." [] subset: 3_STAR synonym: "(+)-tamsulosin" RELATED [ChEBI] synonym: "(S)-(+)-tamsulosin" RELATED [ChEBI] synonym: "(S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide" RELATED [ChEBI] synonym: "(S)-tamsulosin" RELATED [ChemIDplus] xref: CAS:106138-88-9 "ChemIDplus" xref: PMID:2891044 "Europe PMC" xref: Reaxys:6896058 "Reaxys" is_a: CHEBI:142546 ! 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide relationship: is_conjugate_base_of CHEBI:142549 ! ent-tamsulosin(1+) relationship: is_enantiomer_of CHEBI:9398 ! tamsulosin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRHKJLXJIQTDTD-HNNXBMFYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "408.514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "408.17189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC" xsd:string [Term] id: CHEBI:142549 name: ent-tamsulosin(1+) namespace: chebi_ontology def: "A secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3." [] subset: 3_STAR synonym: "(+)-tamsulosin(1+)" RELATED [ChEBI] synonym: "(2S)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-tamsulosin(1+)" RELATED [ChEBI] synonym: "(S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide(1+)" RELATED [ChEBI] synonym: "(S)-tamsulosin(1+)" RELATED [ChEBI] is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:142548 ! ent-tamsulosin relationship: is_enantiomer_of CHEBI:142544 ! tamsulosin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H29N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRHKJLXJIQTDTD-HNNXBMFYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "409.522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "409.17917" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC" xsd:string [Term] id: CHEBI:142669 name: asulam(1-) namespace: chebi_ontology def: "An organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam." [] subset: 3_STAR synonym: "[(4-aminophenyl)sulfonyl](methoxycarbonyl)azanide" EXACT IUPAC_NAME [IUPAC] synonym: "asulam anion" RELATED [ChEBI] synonym: "methyl sulfanilylcarbamate(1-)" RELATED [ChEBI] synonym: "{[(4-aminophenyl)sulfonyl]imino}(methoxy)methanolate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:81696 ! asulam property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9N2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VGPYEHKOIGNJKV-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.02885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N" xsd:string [Term] id: CHEBI:142782 name: TRPV channel modulator namespace: chebi_ontology def: "Any transient receptor potential (TRP) channel modulator that modulates the TRPV channels (V = vanilloid). There is strong evidence that action at one or more of this class of proteins is responsible for the insecticidal action of pymetrozine, pyrifluquinazon, and afidopyropen." [] subset: 3_STAR synonym: "transient receptor potential (vanilloid) channel modulator" RELATED [ChEBI] synonym: "transient receptor potential (vanilloid) channel modulators" RELATED [ChEBI] synonym: "TRPV channel modulators" RELATED [ChEBI] is_a: CHEBI:142783 ! TRP channel modulator [Term] id: CHEBI:142783 name: TRP channel modulator namespace: chebi_ontology def: "An agent that modulates the passage of cations through the transient receptor potential (TRP) channels." [] subset: 3_STAR synonym: "TRP channel modulators" RELATED [ChEBI] is_a: CHEBI:38632 ! membrane transport modulator [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 "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:143084 name: organometalloidal compound namespace: chebi_ontology def: "A compound having bonds between one or more metalloid atoms and one or more carbon atoms of an organyl group." [] subset: 3_STAR synonym: "organometalloidal" RELATED [ChEBI] synonym: "organometalloidal compounds" RELATED [ChEBI] synonym: "organometalloidals" RELATED [ChEBI] xref: PMID:15246002 "Europe PMC" xref: PMID:17741021 "Europe PMC" xref: PMID:8403081 "Europe PMC" xref: PMID:908316 "Europe PMC" is_a: CHEBI:50860 ! organic molecular entity [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 "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:143274 name: indole-3-butyrate namespace: chebi_ontology def: "An indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(indol-3-yl)butanoate" RELATED [UniProt] synonym: "1H-indole-3-butanoate" RELATED [ChEBI] synonym: "1H-indole-3-butyrate" RELATED [ChEBI] synonym: "3-indolebutyrate" RELATED [ChEBI] synonym: "4-(1H-indol-3-yl)butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-(indol-3-yl)butanoate" RELATED [MetaCyc] synonym: "indole-3-butanoate" RELATED [MetaCyc] synonym: "indole-3-butyrate" EXACT [MetaCyc] synonym: "indole-3-butyric acid(1-)" RELATED [ChEBI] xref: Chemspider:2934315 "SUBMITTER" xref: MetaCyc:CPD-10507 is_a: CHEBI:38468 ! indol-3-yl carboxylic acid anion relationship: is_conjugate_base_of CHEBI:33070 ! indole-3-butyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H12NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTEDVYBZBROSJT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "202.234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "202.08735" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=CC=C2NC=C(C12)CCCC([O-])=O" xsd:string [Term] id: CHEBI:143277 name: 4-(2,4-dichlorophenoxy)butanoate namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3." [] subset: 3_STAR synonym: "2,4-DB(1-)" RELATED [ChEBI] synonym: "4-(2,4-dichlorophenoxy)butanoate" EXACT [UniProt] synonym: "4-(2,4-dichlorophenoxy)butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-(2,4-dichlorophenoxy)butyrate" RELATED [ChEBI] xref: PMID:12801099 "Europe PMC" xref: PMID:19435093 "Europe PMC" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:33286 ! agrochemical relationship: is_conjugate_base_of CHEBI:73173 ! 2,4-DB property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H9Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YIVXMZJTEQBPQO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "248.080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.99342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C=C(C1OCCCC([O-])=O)Cl)Cl" xsd:string [Term] id: CHEBI:143597 name: pentanol namespace: chebi_ontology def: "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of five carbon atoms." [] subset: 3_STAR is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:50584 ! alkyl alcohol relationship: has_parent_hydride CHEBI:37830 ! pentane [Term] id: CHEBI:143898 name: (R,R)-chrysanthemol namespace: chebi_ontology def: "A chrysanthemol in which both chiral centres have R configuration." [] subset: 2_STAR synonym: "(R,R)-chrysanthemol" EXACT [UniProt] synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol" EXACT IUPAC_NAME [IUPAC] xref: PMID:25378387 "SUBMITTER" is_a: CHEBI:81217 ! chrysanthemol 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/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HIPIENNKVJCMAP-RKDXNWHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.253" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1([C@@H]([C@H]1C=C(C)C)CO)(C)C" xsd:string [Term] id: CHEBI:143899 name: (R,R)-chrysanthemal namespace: chebi_ontology def: "An aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol." [] subset: 2_STAR synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,3R)-chrysanthemal" RELATED [UniProt] xref: PMID:29122986 "SUBMITTER" is_a: CHEBI:59768 ! aliphatic aldehyde relationship: has_functional_parent CHEBI:143898 ! (R,R)-chrysanthemol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQLKPDBZZUIQGM-RKDXNWHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C" xsd:string [Term] id: CHEBI:143900 name: (R,R)-chrysanthemate namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R,R)-chrysanthemic acid {(+)-trans-chrysanthemic acid]. The major species at pH 7.3." [] subset: 2_STAR synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,3R)-chrysanthemate" RELATED [UniProt] xref: MetaCyc:CPD-13662 xref: PMID:29122986 "SUBMITTER" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:39100 ! (+)-trans-chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLOPRKKSAJMMEW-SFYZADRCSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.229" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.10775" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C" xsd:string [Term] id: CHEBI:144093 name: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide namespace: chebi_ontology def: "A member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group." [] subset: 3_STAR synonym: "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:18379 ! nitrile is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35850 ! sulfone is_a: CHEBI:83565 ! (trifluoromethyl)benzenes is_a: CHEBI:83575 ! monofluorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H14F4N2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKJPYSCBVHEWIU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "430.370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "430.06104" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F" xsd:string [Term] id: CHEBI:144094 name: (S)-bicalutamide namespace: chebi_ontology def: "A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (S)-enantiomer of bicalutamide." [] subset: 3_STAR synonym: "(+)-bicalutamide" RELATED [ChemIDplus] synonym: "(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-Casodex" RELATED [ChemIDplus] xref: CAS:113299-38-0 "ChemIDplus" xref: PDBeChem:0U9 xref: PMID:15509184 "Europe PMC" xref: PMID:23288837 "Europe PMC" xref: PMID:23527766 "Europe PMC" is_a: CHEBI:144093 ! N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide relationship: is_enantiomer_of CHEBI:39589 ! (R)-bicalutamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H14F4N2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKJPYSCBVHEWIU-QGZVFWFLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "430.370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "430.06104" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F" 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:14973 name: pyrazole namespace: chebi_ontology def: "A monocyclic heteroarene that is a five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 2." [] subset: 3_STAR synonym: "Pyrazol" RELATED [ChEBI] synonym: "pyrazole" EXACT IUPAC_NAME [IUPAC] xref: PMID:24816008 "Europe PMC" xref: Wikipedia:Pyrazole is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent relationship: is_conjugate_acid_of CHEBI:38596 ! pyrazolide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.077" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.03745" xsd:string [Term] id: CHEBI:15022 name: electron donor namespace: chebi_ontology def: "A molecular entity that can transfer an electron to another molecular entity." [] subset: 3_STAR synonym: "donneur d'electron" RELATED [IUPAC] synonym: "electron donor" EXACT IUPAC_NAME [IUPAC] synonym: "Elektronendonator" RELATED [ChEBI] is_a: CHEBI:17891 ! donor [Term] id: CHEBI:15035 name: retinal namespace: chebi_ontology def: "An enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position." [] subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC] synonym: "retinal" EXACT [UniProt] xref: MetaCyc:Retinals xref: Reaxys:2055098 "Reaxys" is_a: CHEBI:26534 ! retinals is_a: CHEBI:51688 ! enal 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 "C20H28O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCYCYZXNIZJOKI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.43572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:15036 name: retinoate namespace: chebi_ontology subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC] synonym: "retinoate" EXACT [UniProt] is_a: CHEBI:139589 ! retinoid anion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:26536 ! retinoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H27O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHGAZHPCJJPHSC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.42718" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.20165" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([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 "ChemIDplus" xref: UM-BBD_compID:c0569 "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:15258 name: trichlorophenols namespace: chebi_ontology def: "Any chlorophenol derivative that contains three covalently bonded chlorine atoms." [] subset: 3_STAR is_a: CHEBI:23150 ! chlorophenol is_a: CHEBI:27096 ! trichlorobenzene [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 "Europe PMC" xref: PMID:24629268 "Europe PMC" xref: PMID:9007687 "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 "Beilstein" xref: CAS:75-07-0 "NIST Chemistry WebBook" xref: Gmelin:779 "Gmelin" xref: HMDB:HMDB0000990 xref: KEGG:C00084 xref: KNApSAcK:C00007392 xref: LINCS:LSM-37193 xref: PDBeChem:ACU xref: PMID:11058591 "Europe PMC" xref: PMID:110589 "Europe PMC" xref: PMID:11087437 "Europe PMC" xref: PMID:11290854 "Europe PMC" xref: PMID:15239123 "Europe PMC" xref: PMID:15833031 "Europe PMC" xref: PMID:16404561 "Europe PMC" xref: PMID:16485909 "Europe PMC" xref: PMID:18001279 "Europe PMC" xref: PMID:19396661 "Europe PMC" xref: PMID:2233695 "Europe PMC" xref: PMID:24282063 "Europe PMC" xref: PMID:24326678 "Europe PMC" xref: PMID:24503565 "Europe PMC" xref: PMID:4239189 "Europe PMC" xref: PMID:5526694 "Europe PMC" xref: PMID:6036728 "Europe PMC" xref: PMID:7163973 "Europe PMC" xref: PMID:9171333 "Europe PMC" xref: Reaxys:505984 "Reaxys" xref: UM-BBD_compID:c0160 "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:15347 name: acetone namespace: chebi_ontology alt_id: CHEBI:13708 alt_id: CHEBI:22182 alt_id: CHEBI:2398 alt_id: CHEBI:40571 def: "A methyl ketone that consists of propane bearing an oxo group at C2." [] subset: 3_STAR synonym: "2-Propanone" RELATED [KEGG_COMPOUND] synonym: "Aceton" RELATED [ChemIDplus] synonym: "ACETONE" EXACT [PDBeChem] synonym: "Acetone" EXACT [KEGG_COMPOUND] synonym: "acetone" EXACT [ChEBI] synonym: "acetone" EXACT [UniProt] synonym: "Azeton" RELATED [ChEBI] synonym: "beta-Ketopropane" RELATED [HMDB] synonym: "Dimethyl ketone" RELATED [KEGG_COMPOUND] synonym: "dimethylcetone" RELATED [ChEBI] synonym: "Dimethylketon" RELATED [ChEBI] synonym: "dimethylketone" RELATED [MetaCyc] synonym: "methyl ketone" RELATED [ChemIDplus] synonym: "propan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "Propanon" RELATED [ChEBI] synonym: "propanone" RELATED [ChemIDplus] synonym: "Pyroacetic ether" RELATED [HMDB] xref: Beilstein:635680 "Beilstein" xref: CAS:67-64-1 "KEGG COMPOUND" xref: Gmelin:1466 "Gmelin" xref: HMDB:HMDB0001659 xref: KEGG:C00207 xref: KEGG:D02311 xref: LIPID_MAPS_instance:LMFA12000057 "LIPID MAPS" xref: MetaCyc:ACETONE xref: PDBeChem:ACN xref: PMID:17190852 "Europe PMC" xref: PMID:17347819 "Europe PMC" xref: Reaxys:635680 "Reaxys" xref: UM-BBD_compID:c0556 "UM-BBD" xref: Wikipedia:Acetone is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:26292 ! propanones is_a: CHEBI:51867 ! methyl ketone is_a: CHEBI:73693 ! ketone body relationship: has_role CHEBI:48358 ! polar aprotic solvent 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 "C3H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O/c1-3(2)4/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CSCPPACGZOOCGX-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 "CC(C)=O" xsd:string [Term] id: CHEBI:15348 name: 2-hydroxy-2-methylpropanenitrile namespace: chebi_ontology alt_id: CHEBI:11581 alt_id: CHEBI:11597 alt_id: CHEBI:13709 alt_id: CHEBI:22184 alt_id: CHEBI:2399 alt_id: CHEBI:41622 subset: 3_STAR synonym: "2-Hydroxy-2-methylpropanenitrile" EXACT [KEGG_COMPOUND] synonym: "2-hydroxy-2-methylpropanenitrile" EXACT [UniProt] synonym: "2-hydroxy-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC] synonym: "2-Hydroxyisobutyronitrile" RELATED [KEGG_COMPOUND] synonym: "2-Methyllactonitrile" RELATED [KEGG_COMPOUND] synonym: "Acetone cyanhydrin" RELATED [KEGG_COMPOUND] synonym: "Acetone cyanohydrin" RELATED [KEGG_COMPOUND] synonym: "acetone-cyanohydrin" RELATED [ChEBI] synonym: "alpha-Hydroxyisobutyronitrile" RELATED [KEGG_COMPOUND] xref: CAS:75-86-5 "KEGG COMPOUND" xref: DrugBank:DB02203 xref: KEGG:C02659 is_a: CHEBI:23437 ! cyanohydrin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWFMGBPGAXYFAR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.10452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)C#N" 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 "Beilstein" xref: CAS:62-49-7 "KEGG COMPOUND" xref: Drug_Central:3097 "DrugCentral" xref: DrugBank:DB00122 xref: ECMDB:ECMDB00097 xref: Gmelin:324597 "Gmelin" xref: HMDB:HMDB0000097 xref: KEGG:C00114 xref: KEGG:D07690 xref: KNApSAcK:C00007298 xref: MetaCyc:CHOLINE xref: PDBeChem:CHT xref: PMID:10930630 "Europe PMC" xref: PMID:12826235 "Europe PMC" xref: PMID:12946691 "Europe PMC" xref: PMID:14972364 "Europe PMC" xref: PMID:16210714 "Europe PMC" xref: PMID:17087106 "Europe PMC" xref: PMID:17283071 "Europe PMC" xref: PMID:17344490 "Europe PMC" xref: PMID:18204095 "Europe PMC" xref: PMID:18230680 "Europe PMC" xref: PMID:18786517 "Europe PMC" xref: PMID:18786520 "Europe PMC" xref: PMID:19246089 "Europe PMC" xref: PMID:20038853 "Europe PMC" xref: PMID:20446114 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:22961562 "Europe PMC" xref: PMID:23095202 "Europe PMC" xref: PMID:23616508 "Europe PMC" xref: PMID:23637565 "Europe PMC" xref: PMID:23733158 "Europe PMC" xref: PMID:6420466 "Europe PMC" xref: PMID:7590654 "Europe PMC" xref: PMID:9517478 "Europe PMC" xref: Reaxys:1736748 "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:15355 name: acetylcholine namespace: chebi_ontology alt_id: CHEBI:12686 alt_id: CHEBI:13715 alt_id: CHEBI:22197 alt_id: CHEBI:2416 alt_id: CHEBI:40559 def: "Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter." [] subset: 3_STAR synonym: "2-acetyloxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "ACETYLCHOLINE" EXACT [PDBeChem] synonym: "Acetylcholine" EXACT [KEGG_COMPOUND] synonym: "acetylcholine" EXACT [UniProt] synonym: "ACh" RELATED [ChemIDplus] synonym: "Azetylcholin" RELATED [ChEBI] synonym: "choline acetate" RELATED [ChemIDplus] synonym: "O-Acetylcholine" RELATED [KEGG_COMPOUND] xref: Beilstein:1764436 "ChemIDplus" xref: CAS:51-84-3 "ChemIDplus" xref: Drug_Central:65 "DrugCentral" xref: DrugBank:DB03128 xref: Gmelin:326108 "Gmelin" xref: KEGG:C01996 xref: LINCS:LSM-5888 xref: PDBeChem:ACH xref: PMID:14764638 "Europe PMC" xref: PMID:15014918 "Europe PMC" xref: PMID:15231705 "Europe PMC" xref: PMID:15361288 "Europe PMC" xref: PMID:18050502 "Europe PMC" xref: PMID:18407448 "Europe PMC" xref: PMID:19255787 "Europe PMC" xref: PMID:20963497 "Europe PMC" xref: PMID:21130809 "Europe PMC" xref: PMID:21246223 "Europe PMC" xref: PMID:21545631 "Europe PMC" xref: PMID:21601579 "Europe PMC" xref: Wikipedia:Acetylcholine is_a: CHEBI:35287 ! acylcholine is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:24621 ! hormone relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38325 ! muscarinic agonist relationship: has_role CHEBI:75771 ! mouse 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 "C7H16NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OIPILFWXSMYKGL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.20748" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.11756" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)OCC[N+](C)(C)C" 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 "Beilstein" xref: CAS:3374-22-9 "KEGG COMPOUND" xref: Gmelin:2933 "Gmelin" xref: KEGG:C00736 xref: KNApSAcK:C00001351 xref: KNApSAcK:C00007323 xref: PMID:17439666 "Europe PMC" xref: PMID:25181601 "Europe PMC" xref: Reaxys:1721406 "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:15365 name: acetylsalicylic acid namespace: chebi_ontology alt_id: CHEBI:22188 alt_id: CHEBI:22203 alt_id: CHEBI:2890 alt_id: CHEBI:40705 alt_id: CHEBI:71414 def: "A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity." [] subset: 3_STAR synonym: "2-(ACETYLOXY)BENZOIC ACID" RELATED [PDBeChem] synonym: "2-(acetyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Acetoxybenzenecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "2-acetoxybenzoic acid" RELATED [ChemIDplus] synonym: "Acetylsalicylate" RELATED [KEGG_COMPOUND] synonym: "Acetylsalicylic acid" EXACT [KEGG_COMPOUND] synonym: "Acetylsalicylsaeure" RELATED [ChemIDplus] synonym: "acide 2-(acetyloxy)benzoique" RELATED [IUPAC] synonym: "acide acetylsalicylique" RELATED INN [ChemIDplus] synonym: "acido acetilsalicilico" RELATED INN [NIST_Chemistry_WebBook] synonym: "acidum acetylsalicylicum" RELATED INN [NIST_Chemistry_WebBook] synonym: "ASA" RELATED [ChemIDplus] synonym: "Aspirin" RELATED [KEGG_COMPOUND] synonym: "Azetylsalizylsaeure" RELATED [ChEBI] synonym: "Easprin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "o-acetoxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "O-acetylsalicylic acid" RELATED [ChemIDplus] synonym: "o-carboxyphenyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "salicylic acid acetate" RELATED [ChemIDplus] xref: Beilstein:779271 "Beilstein" xref: CAS:50-78-2 "KEGG COMPOUND" xref: Drug_Central:74 "DrugCentral" xref: DrugBank:DB00945 xref: Gmelin:218864 "Gmelin" xref: HMDB:HMDB0001879 xref: KEGG:C01405 xref: KEGG:D00109 xref: LINCS:LSM-5288 xref: MetaCyc:CPD-524 xref: PDBeChem:AIN xref: PMID:11203441 "Europe PMC" xref: PMID:11402787 "Europe PMC" xref: PMID:11597554 "Europe PMC" xref: PMID:11733186 "Europe PMC" xref: PMID:12852484 "Europe PMC" xref: PMID:14753751 "Europe PMC" xref: PMID:15542410 "Europe PMC" xref: PMID:15590729 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:18226435 "Europe PMC" xref: PMID:18335236 "Europe PMC" xref: PMID:19010312 "Europe PMC" xref: PMID:19386367 "Europe PMC" xref: PMID:19706045 "Europe PMC" xref: PMID:21699808 "Europe PMC" xref: PMID:22866967 "Europe PMC" xref: PMID:445303 "Europe PMC" xref: Reaxys:779271 "Reaxys" xref: Wikipedia:Aspirin is_a: CHEBI:140310 ! phenyl acetates is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:26596 ! salicylates relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:49023 ! prostaglandin antagonist relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:73182 ! plant activator relationship: has_role CHEBI:77425 ! EC 1.1.1.188 (prostaglandin-F synthase) inhibitor relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:13719 ! acetylsalicylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BSYNRYMUTXBXSQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Oc1ccccc1C(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 "Beilstein" xref: CAS:64-19-7 "KEGG COMPOUND" xref: Drug_Central:4211 "DrugCentral" xref: Gmelin:1380 "Gmelin" xref: HMDB:HMDB0000042 xref: KEGG:C00033 xref: KEGG:D00010 xref: KNApSAcK:C00001176 xref: LIPID_MAPS_instance:LMFA01010002 "LIPID MAPS" xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PDBeChem:ACY xref: PMID:12005138 "Europe PMC" xref: PMID:15107950 "Europe PMC" xref: PMID:16630552 "Europe PMC" xref: PMID:16774200 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:19416101 "Europe PMC" xref: PMID:19469536 "Europe PMC" xref: PMID:22153255 "Europe PMC" xref: PMID:22173419 "Europe PMC" xref: PPDB:1333 xref: Reaxys:506007 "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:15367 name: all-trans-retinoic acid namespace: chebi_ontology alt_id: CHEBI:45376 alt_id: CHEBI:8815 def: "A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry." [] subset: 3_STAR synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" RELATED [KEGG_COMPOUND] synonym: "Acide retinoique (French) (DSL)" RELATED [KEGG_COMPOUND] synonym: "AGN 100335" RELATED [KEGG_COMPOUND] synonym: "all-(E)-Retinoic acid" RELATED [KEGG_COMPOUND] synonym: "all-trans-beta-Retinoic acid" RELATED [KEGG_COMPOUND] synonym: "all-trans-Retinoic acid" EXACT [KEGG_COMPOUND] synonym: "all-trans-Tretinoin" RELATED [KEGG_COMPOUND] synonym: "all-trans-Vitamin A acid" RELATED [KEGG_COMPOUND] synonym: "all-trans-Vitamin A1 acid" RELATED [KEGG_COMPOUND] synonym: "beta-Retinoic acid" RELATED [KEGG_COMPOUND] synonym: "Renova" RELATED BRAND_NAME [DrugBank] synonym: "Retin-A" RELATED BRAND_NAME [DrugBank] synonym: "RETINOIC ACID" RELATED [PDBeChem] synonym: "Retinoic acid" RELATED [KEGG_COMPOUND] synonym: "Retisol-A" RELATED BRAND_NAME [DrugBank] synonym: "Ro 1-5488" RELATED [KEGG_COMPOUND] synonym: "Stieva-A" RELATED BRAND_NAME [DrugBank] synonym: "trans-Retinoic acid" RELATED [KEGG_COMPOUND] synonym: "Tretin M" RELATED [KEGG_COMPOUND] synonym: "tretinoin" RELATED [ChemIDplus] synonym: "Tretinoine (French) (EINECS)" RELATED [KEGG_COMPOUND] synonym: "Vesanoid" RELATED BRAND_NAME [DrugBank] synonym: "Vitamin A acid" RELATED [KEGG_COMPOUND] xref: Beilstein:2057223 "Beilstein" xref: CAS:302-79-4 "KEGG COMPOUND" xref: Drug_Central:2722 "DrugCentral" xref: DrugBank:DB00755 xref: HMDB:HMDB0001852 xref: KEGG:C00777 xref: KEGG:D00094 xref: LIPID_MAPS_instance:LMPR01090019 "LIPID MAPS" xref: PDBeChem:REA xref: PMID:11073974 "Europe PMC" xref: PMID:11214352 "Europe PMC" xref: PMID:11332619 "Europe PMC" xref: PMID:11343416 "Europe PMC" xref: PMID:11437362 "Europe PMC" xref: PMID:11556813 "Europe PMC" xref: PMID:11722649 "Europe PMC" xref: PMID:11896294 "Europe PMC" xref: PMID:11904404 "Europe PMC" xref: PMID:14581379 "Europe PMC" xref: PMID:14605492 "Europe PMC" xref: PMID:14627725 "Europe PMC" xref: PMID:14704332 "Europe PMC" xref: PMID:14705145 "Europe PMC" xref: PMID:14978018 "Europe PMC" xref: PMID:15194426 "Europe PMC" xref: PMID:15318809 "Europe PMC" xref: PMID:15327395 "Europe PMC" xref: PMID:15359008 "Europe PMC" xref: PMID:15376324 "Europe PMC" xref: PMID:15476854 "Europe PMC" xref: PMID:15537748 "Europe PMC" xref: PMID:15539337 "Europe PMC" xref: PMID:15675886 "Europe PMC" xref: PMID:15839997 "Europe PMC" xref: PMID:16569247 "Europe PMC" xref: PMID:16685080 "Europe PMC" xref: PMID:16688769 "Europe PMC" xref: PMID:16720557 "Europe PMC" xref: PMID:16819260 "Europe PMC" xref: PMID:16847436 "Europe PMC" xref: PMID:16920920 "Europe PMC" xref: PMID:17073551 "Europe PMC" xref: PMID:17166212 "Europe PMC" xref: PMID:17204142 "Europe PMC" xref: PMID:18052213 "Europe PMC" xref: PMID:18085670 "Europe PMC" xref: PMID:18162363 "Europe PMC" xref: PMID:18183617 "Europe PMC" xref: PMID:18318655 "Europe PMC" xref: PMID:18322276 "Europe PMC" xref: PMID:18400206 "Europe PMC" xref: PMID:18404486 "Europe PMC" xref: PMID:18440196 "Europe PMC" xref: PMID:18678272 "Europe PMC" xref: PMID:18819820 "Europe PMC" xref: PMID:18977311 "Europe PMC" xref: PMID:19112091 "Europe PMC" xref: PMID:19144697 "Europe PMC" xref: PMID:19427305 "Europe PMC" xref: PMID:19587328 "Europe PMC" xref: PMID:19597529 "Europe PMC" xref: PMID:19814868 "Europe PMC" xref: PMID:19841174 "Europe PMC" xref: PMID:21898109 "Europe PMC" xref: PMID:21924320 "Europe PMC" xref: PMID:21993673 "Europe PMC" xref: PMID:22134377 "Europe PMC" xref: PMID:22177959 "Europe PMC" xref: PMID:22180426 "Europe PMC" xref: PMID:22244299 "Europe PMC" xref: PMID:22261335 "Europe PMC" xref: PMID:22428994 "Europe PMC" xref: PMID:22514600 "Europe PMC" xref: PMID:22532966 "Europe PMC" xref: PMID:22534100 "Europe PMC" xref: PMID:22538278 "Europe PMC" xref: PMID:22741806 "Europe PMC" xref: Reaxys:2057223 "Reaxys" xref: Wikipedia:Tretinoin is_a: CHEBI:26536 ! retinoic acid relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:63794 ! retinoid X receptor agonist relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:67198 ! retinoic acid receptor agonist relationship: has_role CHEBI:67199 ! AP-1 antagonist relationship: is_conjugate_acid_of CHEBI:35291 ! all-trans-retinoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHGAZHPCJJPHSC-YCNIQYBTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.43512" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.20893" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O" xsd:string [Term] id: CHEBI:15368 name: acrolein namespace: chebi_ontology alt_id: CHEBI:13720 alt_id: CHEBI:22214 alt_id: CHEBI:2434 def: "An enal that is prop-2-ene with an oxo group at position 1." [] subset: 3_STAR synonym: "Acrolein" EXACT [KEGG_COMPOUND] synonym: "acrolein" EXACT [UniProt] synonym: "Acrylaldehyde" RELATED [KEGG_COMPOUND] synonym: "acrylaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "Acrylic aldehyde" RELATED [KEGG_COMPOUND] synonym: "Propenal" RELATED [KEGG_COMPOUND] xref: CAS:107-02-8 "KEGG COMPOUND" xref: HMDB:HMDB0041822 xref: KEGG:C01471 xref: MetaCyc:ACROLEIN xref: PMID:11888018 "Europe PMC" xref: PMID:16725382 "Europe PMC" xref: PMID:18023956 "Europe PMC" xref: PMID:18234483 "Europe PMC" xref: PMID:18686065 "Europe PMC" xref: PMID:18823586 "Europe PMC" xref: PPDB:1016 xref: Reaxys:741856 "Reaxys" xref: Wikipedia:Acrolein is_a: CHEBI:51688 ! enal relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:76967 ! human xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HGINCPLSRVDWNT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "56.06326" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "56.02621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C)C([H])=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 "KEGG COMPOUND" 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 "Beilstein" xref: CAS:7732-18-5 "KEGG COMPOUND" xref: Gmelin:117 "Gmelin" xref: HMDB:HMDB0002111 xref: KEGG:C00001 xref: KEGG:D00001 xref: MetaCyc:WATER xref: MolBase:1 xref: PDBeChem:HOH xref: PDBeChem:MTO xref: Reaxys:3587155 "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 "KEGG COMPOUND" xref: Gmelin:485 "Gmelin" xref: HMDB:HMDB0001377 xref: KEGG:C00007 xref: KEGG:D00003 xref: MetaCyc:OXYGEN-MOLECULE xref: MolBase:750 xref: PDBeChem:OXY xref: PMID:10906528 "Europe PMC" xref: PMID:16977326 "Europe PMC" xref: PMID:18210929 "Europe PMC" xref: PMID:18638417 "Europe PMC" xref: PMID:19840863 "Europe PMC" xref: PMID:7710549 "Europe PMC" xref: PMID:9463773 "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:15407 name: (-)-ephedrine namespace: chebi_ontology alt_id: CHEBI:10776 alt_id: CHEBI:132176 alt_id: CHEBI:18483 alt_id: CHEBI:4801 def: "A phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively." [] subset: 3_STAR synonym: "(-)-Ephedrine" EXACT [KEGG_COMPOUND] synonym: "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane" RELATED [ChEBI] synonym: "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Ephedrine" RELATED [KEGG_COMPOUND] synonym: "L(-)-ephedrine" RELATED [ChemIDplus] synonym: "L-Ephedrine" RELATED [KEGG_COMPOUND] synonym: "l-ephedrine" RELATED [ChemIDplus] synonym: "L-erythro-2-(methylamino)-1-phenylpropan-1-ol" RELATED [NIST_Chemistry_WebBook] xref: CAS:299-42-3 "KEGG COMPOUND" xref: Chemspider:4856 xref: Drug_Central:1024 "DrugCentral" xref: DrugBank:DB01364 xref: Gmelin:261389 "Gmelin" xref: KEGG:C01575 xref: KEGG:D00124 xref: KNApSAcK:C00001409 xref: PMID:13359219 "Europe PMC" xref: PMID:13809594 "Europe PMC" xref: PMID:21465337 "Europe PMC" xref: PMID:25660335 "Europe PMC" xref: PMID:27662264 "Europe PMC" xref: PMID:27846433 "Europe PMC" xref: Reaxys:2208730 "Reaxys" xref: VSDB:2959 xref: Wikipedia:Ephedrine is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:38605 ! phenethylamine alkaloid relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50514 ! vasoconstrictor agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:77715 ! nasal decongestant relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:57295 ! (-)-ephedrinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWGRBVOPPLSCSI-WPRPVWTQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.23220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.11536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@@H](C)[C@H](O)c1ccccc1" xsd:string [Term] id: CHEBI:15422 name: ATP namespace: chebi_ontology alt_id: CHEBI:10789 alt_id: CHEBI:10841 alt_id: CHEBI:13236 alt_id: CHEBI:22249 alt_id: CHEBI:2359 alt_id: CHEBI:40938 def: "An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways." [] subset: 3_STAR synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Adenosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine triphosphate" RELATED [ChemIDplus] synonym: "ADENOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] synonym: "ATP" EXACT [KEGG_COMPOUND] synonym: "H4atp" RELATED [IUPAC] xref: Beilstein:73010 "Beilstein" xref: CAS:56-65-5 "KEGG COMPOUND" xref: Drug_Central:91 "DrugCentral" xref: DrugBank:DB00171 xref: Gmelin:34857 "Gmelin" xref: HMDB:HMDB0000538 xref: KEGG:C00002 xref: KEGG:D08646 xref: KNApSAcK:C00001491 xref: Patent:US3079379 xref: PDBeChem:ATP xref: Reaxys:73010 "Reaxys" xref: Wikipedia:Adenosine_triphosphate is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:57299 ! ATP(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/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKHQWZAMYRWXGA-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "507.18100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "506.99575" 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)=O)[C@@H](O)[C@H]1O" 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 "Beilstein" xref: CAS:56-40-6 "KEGG COMPOUND" xref: Drug_Central:1319 "DrugCentral" xref: DrugBank:DB00145 xref: ECMDB:ECMDB00123 xref: Gmelin:1808 "Gmelin" xref: HMDB:HMDB0000123 xref: KEGG:C00037 xref: KEGG:D00011 xref: KNApSAcK:C00001361 xref: MetaCyc:GLY xref: PDBeChem:GLY xref: PMID:10930630 "Europe PMC" xref: PMID:11019925 "Europe PMC" xref: PMID:11174716 "Europe PMC" xref: PMID:11542461 "Europe PMC" xref: PMID:11806864 "Europe PMC" xref: PMID:12631515 "Europe PMC" xref: PMID:12754315 "Europe PMC" xref: PMID:12770151 "Europe PMC" xref: PMID:12921899 "Europe PMC" xref: PMID:15331688 "Europe PMC" xref: PMID:15388434 "Europe PMC" xref: PMID:15710237 "Europe PMC" xref: PMID:16105183 "Europe PMC" xref: PMID:16151895 "Europe PMC" xref: PMID:16214212 "Europe PMC" xref: PMID:16417482 "Europe PMC" xref: PMID:16444815 "Europe PMC" xref: PMID:16664855 "Europe PMC" xref: PMID:16901953 "Europe PMC" xref: PMID:16918424 "Europe PMC" xref: PMID:16986325 "Europe PMC" xref: PMID:16998855 "Europe PMC" xref: PMID:17154252 "Europe PMC" xref: PMID:17383967 "Europe PMC" xref: PMID:17582620 "Europe PMC" xref: PMID:17970719 "Europe PMC" xref: PMID:18079355 "Europe PMC" xref: PMID:18396796 "Europe PMC" xref: PMID:18440992 "Europe PMC" xref: PMID:18593588 "Europe PMC" xref: PMID:18816054 "Europe PMC" xref: PMID:18840508 "Europe PMC" xref: PMID:19028609 "Europe PMC" xref: PMID:19120667 "Europe PMC" xref: PMID:19449910 "Europe PMC" xref: PMID:19526731 "Europe PMC" xref: PMID:19544666 "Europe PMC" xref: PMID:19738917 "Europe PMC" xref: PMID:19916621 "Europe PMC" xref: PMID:19924257 "Europe PMC" xref: PMID:21751272 "Europe PMC" xref: PMID:22044190 "Europe PMC" xref: PMID:22079563 "Europe PMC" xref: PMID:22234938 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: PMID:22293292 "Europe PMC" xref: PMID:22401276 "Europe PMC" xref: PMID:22434786 "Europe PMC" xref: Reaxys:635782 "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: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 "Beilstein" xref: CAS:111-02-4 "ChemIDplus" xref: KEGG:C00751 xref: KNApSAcK:C00003755 xref: LIPID_MAPS_instance:LMPR0106010002 "LIPID MAPS" xref: PMID:16341241 "Europe PMC" xref: PMID:24362891 "Europe PMC" 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 "410.71800" 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:15443 name: inulin namespace: chebi_ontology alt_id: CHEBI:10799 alt_id: CHEBI:10845 alt_id: CHEBI:169 alt_id: CHEBI:18519 alt_id: CHEBI:24854 subset: 3_STAR synonym: "(1,2-beta-D-Fructosyl)n" RELATED [KEGG_COMPOUND] synonym: "(1,2-beta-D-fructosyl)n" RELATED [IUBMB] synonym: "(2,1-beta-D-Fructosyl)n" RELATED [KEGG_COMPOUND] synonym: "(2,1-beta-D-fructosyl)n" RELATED [IUBMB] synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC] synonym: "Inulin" EXACT [KEGG_COMPOUND] xref: CAS:9005-80-5 "ChemIDplus" xref: DrugBank:DB00638 xref: KEGG:C03323 xref: KEGG:D00171 xref: KEGG:G10497 is_a: CHEBI:29084 ! (2->1)-beta-D-fructan property_value: http://purl.obolibrary.org/obo/chebi/formula "(C12H20O11)n" 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 "Beilstein" xref: CAS:338-69-2 "KEGG COMPOUND" xref: DrugBank:DB01786 xref: ECMDB:ECMDB01310 xref: Gmelin:82157 "Gmelin" xref: HMDB:HMDB0001310 xref: KEGG:C00133 xref: KNApSAcK:C00019654 xref: MetaCyc:D-ALANINE xref: PDBeChem:DAL xref: PMID:10977898 "Europe PMC" xref: PMID:1450921 "Europe PMC" xref: PMID:22005737 "Europe PMC" xref: PMID:22075031 "Europe PMC" xref: PMID:22123251 "Europe PMC" xref: PMID:22313760 "Europe PMC" xref: PMID:3275662 "Europe PMC" xref: Reaxys:1720249 "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:15571 name: hydrazine namespace: chebi_ontology alt_id: CHEBI:10842 alt_id: CHEBI:14413 alt_id: CHEBI:24630 alt_id: CHEBI:5777 subset: 3_STAR synonym: "diamine" RELATED [ChemIDplus] synonym: "diazane" EXACT IUPAC_NAME [IUPAC] synonym: "H2NNH2" RELATED [IUPAC] synonym: "Hydrazin" RELATED [ChEBI] synonym: "Hydrazine" EXACT [KEGG_COMPOUND] synonym: "hydrazine" EXACT [UniProt] synonym: "hydrazine" EXACT IUPAC_NAME [IUPAC] synonym: "N2H4" RELATED [IUPAC] synonym: "nitrogen hydride" RELATED [ChemIDplus] xref: Beilstein:878137 "Beilstein" xref: CAS:302-01-2 "KEGG COMPOUND" xref: Gmelin:190 "Gmelin" xref: KEGG:C05361 xref: UM-BBD_compID:c0651 "UM-BBD" is_a: CHEBI:24631 ! hydrazines is_a: CHEBI:35107 ! azane relationship: has_role CHEBI:77090 ! EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:30095 ! hydrazinide relationship: is_conjugate_base_of CHEBI:35324 ! hydrazinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4N2/c1-2/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAKJQQAXSVQMHS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.04524" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.03745" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NN" 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 "Beilstein" xref: CAS:672-15-1 "KEGG COMPOUND" xref: DrugBank:DB04193 xref: HMDB:HMDB0000719 xref: KEGG:C00263 xref: KNApSAcK:C00001366 xref: MetaCyc:HOMO-SER xref: PDBeChem:HSE xref: PMID:22770225 "Europe PMC" xref: Reaxys:1721681 "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: has_role CHEBI:75771 ! mouse metabolite 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:15733 name: N-methylaniline namespace: chebi_ontology alt_id: CHEBI:12518 alt_id: CHEBI:21761 alt_id: CHEBI:7312 def: "A methylaniline that is aniline carrying a methyl substituent at the nitrogen atom." [] subset: 3_STAR synonym: "(Methylamino)benzene" RELATED [ChemIDplus] synonym: "Methylaniline" RELATED [ChemIDplus] synonym: "Methylphenylamine" RELATED [ChemIDplus] synonym: "Monomethylaniline" RELATED [ChemIDplus] synonym: "N-Methyl-N-phenylamine" RELATED [NIST_Chemistry_WebBook] synonym: "N-Methylaminobenzene" RELATED [ChemIDplus] synonym: "N-Methylaniline" EXACT [KEGG_COMPOUND] synonym: "N-methylaniline" EXACT [UniProt] synonym: "N-Methylbenzenamine" RELATED [KEGG_COMPOUND] synonym: "N-Methylphenylamine" RELATED [ChemIDplus] synonym: "N-Monomethylaniline" RELATED [ChemIDplus] synonym: "N-Phenylmethylamine" RELATED [ChemIDplus] xref: CAS:100-61-8 "KEGG COMPOUND" xref: KEGG:C02299 xref: PDBeChem:1MR xref: PMID:19223035 "Europe PMC" xref: PMID:23357676 "Europe PMC" xref: Reaxys:741982 "Reaxys" xref: Wikipedia:N-Methylaniline is_a: CHEBI:25275 ! methylaniline is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:60977 ! phenylalkylamine relationship: has_functional_parent CHEBI:17296 ! aniline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFBPFSWMIHJQDM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "107.15310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "107.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNc1ccccc1" 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: "Staurosporin" RELATED [ChemIDplus] synonym: "Staurosporine" EXACT [KEGG_COMPOUND] synonym: "STS" RELATED [KEGG_COMPOUND] xref: CAS:62996-74-1 "KEGG COMPOUND" xref: DrugBank:DB02010 xref: KEGG:C02079 xref: KNApSAcK:C00018127 xref: LINCS:LSM-1103 is_a: CHEBI:37697 ! indolocarbazole alkaloid is_a: CHEBI:38165 ! organic heterooctacyclic compound relationship: has_role CHEBI:37700 ! EC 2.7.11.13 (protein kinase C) inhibitor 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 "466.53120" 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)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" xsd:string [Term] id: CHEBI:15739 name: isopropylamine namespace: chebi_ontology alt_id: CHEBI:14476 alt_id: CHEBI:24914 alt_id: CHEBI:6045 def: "A member of the class of alkylamines that is propane carrying an amino group at position 2." [] subset: 3_STAR synonym: "2-Aminopropane" RELATED [KEGG_COMPOUND] synonym: "2-aminopropane" RELATED [ChEBI] synonym: "2-Propanamine" RELATED [KEGG_COMPOUND] synonym: "2-propanamine" RELATED [ChEBI] synonym: "Isopropylamine" EXACT [KEGG_COMPOUND] synonym: "Monoisopropylamine" RELATED [KEGG_COMPOUND] synonym: "propan-2-amine" EXACT IUPAC_NAME [IUPAC] xref: CAS:75-31-0 "ChemIDplus" xref: KEGG:C06748 xref: MetaCyc:ISOPROPYLAMINE xref: PMID:23897436 "Europe PMC" xref: PMID:24365708 "Europe PMC" xref: Reaxys:605259 "Reaxys" xref: UM-BBD_compID:c0656 "UM-BBD" xref: Wikipedia:Isopropylamine is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:22331 ! alkylamines relationship: is_conjugate_base_of CHEBI:57492 ! isopropylaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JJWLVOIRVHMVIS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.11030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)N" 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 "Beilstein" xref: CAS:71-47-6 "NIST Chemistry WebBook" xref: Gmelin:1006 "Gmelin" xref: HMDB:HMDB0000142 xref: KEGG:C00058 xref: MetaCyc:FORMATE xref: PMID:17190852 "Europe PMC" xref: PMID:3946945 "Europe PMC" xref: Reaxys:1901205 "Reaxys" xref: UM-BBD_compID:c0106 "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:15743 name: butanal namespace: chebi_ontology alt_id: CHEBI:13923 alt_id: CHEBI:22938 alt_id: CHEBI:3233 def: "A member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals." [] subset: 3_STAR synonym: "1-Butanal" RELATED [ChemIDplus] synonym: "1-Butanal" RELATED [HMDB] synonym: "Aldehyde butyrique" RELATED [ChemIDplus] synonym: "Aldeide butirrica" RELATED [ChemIDplus] synonym: "Butal" RELATED [ChemIDplus] synonym: "Butaldehyde" RELATED [ChemIDplus] synonym: "butan-1-al" RELATED [HMDB] synonym: "Butanal" EXACT [KEGG_COMPOUND] synonym: "butanal" EXACT IUPAC_NAME [IUPAC] synonym: "butanal" EXACT [UniProt] synonym: "Butanaldehyde" RELATED [ChemIDplus] synonym: "Butyl aldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Butylaldehyde" RELATED [ChemIDplus] synonym: "Butyral" RELATED [ChemIDplus] synonym: "Butyraldehyd" RELATED [ChemIDplus] synonym: "Butyraldehyde" RELATED [KEGG_COMPOUND] synonym: "Butyric aldehyde" RELATED [ChemIDplus] synonym: "Butyrylaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "n-Butanal" RELATED [NIST_Chemistry_WebBook] synonym: "n-Butyl aldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "n-Butyraldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "n-C3H7CHO" RELATED [NIST_Chemistry_WebBook] xref: CAS:123-72-8 "KEGG COMPOUND" xref: HMDB:HMDB0003543 xref: KEGG:C01412 xref: MetaCyc:BUTANAL xref: PMID:16347493 "Europe PMC" xref: PMID:20833537 "Europe PMC" xref: Reaxys:506061 "Reaxys" xref: Wikipedia:Butanal is_a: CHEBI:22939 ! butanals relationship: has_role CHEBI:59163 ! biomarker 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 "C4H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.10572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)CCC" xsd:string [Term] id: CHEBI:15765 name: L-dopa namespace: chebi_ontology alt_id: CHEBI:11693 alt_id: CHEBI:13098 alt_id: CHEBI:1377 alt_id: CHEBI:19825 alt_id: CHEBI:41871 alt_id: CHEBI:49933 alt_id: CHEBI:75987 def: "An optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease" [] subset: 3_STAR synonym: "(-)-3-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus] synonym: "(-)-dopa" RELATED [ChemIDplus] synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-Dihydroxy-L-phenylalanine" RELATED [KEGG_COMPOUND] synonym: "3,4-DIHYDROXYPHENYLALANINE" RELATED [PDBeChem] synonym: "3-Hydroxy-L-tyrosine" RELATED [KEGG_COMPOUND] synonym: "beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST_Chemistry_WebBook] synonym: "Dihydroxy-L-phenylalanine" RELATED [KEGG_COMPOUND] synonym: "Dopar" RELATED BRAND_NAME [KEGG_DRUG] synonym: "L-beta-(3,4-Dihydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "L-DOPA" EXACT [NIST_Chemistry_WebBook] synonym: "L-Dopa" EXACT [KEGG_COMPOUND] synonym: "L-dopa" EXACT IUPAC_NAME [IUPAC] synonym: "levodopa" RELATED INN [KEGG_DRUG] synonym: "levodopum" RELATED INN [ChemIDplus] xref: Beilstein:2215169 "Beilstein" xref: Beilstein:6060047 "Beilstein" xref: CAS:59-92-7 "KEGG COMPOUND" xref: COMe:MOL000169 xref: Drug_Central:1567 "DrugCentral" xref: DrugBank:DB01235 xref: Gmelin:365846 "Gmelin" xref: HMDB:HMDB0000181 xref: KEGG:C00355 xref: KEGG:D00059 xref: KNApSAcK:C00001357 xref: LINCS:LSM-5481 xref: MetaCyc:L-DIHYDROXY-PHENYLALANINE xref: PDBeChem:DAH_LFOH xref: PMID:18690870 "Europe PMC" xref: PMID:22491024 "Europe PMC" xref: PMID:22592937 "Europe PMC" xref: PMID:23038403 "Europe PMC" xref: PMID:23127496 "Europe PMC" xref: PMID:23196068 "Europe PMC" xref: PMID:23206800 "Europe PMC" xref: PMID:23211937 "Europe PMC" xref: PMID:23357114 "Europe PMC" xref: PMID:23389842 "Europe PMC" xref: PMID:23389938 "Europe PMC" xref: PMID:23390548 "Europe PMC" xref: PMID:29438107 "Europe PMC" xref: PMID:8301021 "Europe PMC" xref: Reaxys:2215169 "Reaxys" xref: Wikipedia:L-DOPA xref: Wikipedia:Levodopa is_a: CHEBI:27177 ! L-tyrosine derivative is_a: CHEBI:49168 ! dopa is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid relationship: has_role CHEBI:35219 ! plant growth retardant relationship: has_role CHEBI:48407 ! antiparkinson drug relationship: has_role CHEBI:48560 ! dopaminergic agent relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59174 ! hapten relationship: has_role CHEBI:62215 ! allelochemical relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:67012 ! L-dopa(1-) relationship: is_enantiomer_of CHEBI:49169 ! D-dopa relationship: is_tautomer_of CHEBI:57504 ! L-dopa zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTDRDQBEARUVNC-LURJTMIESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.18798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.06881" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O" xsd:string [Term] id: CHEBI:15767 name: dichloromethane namespace: chebi_ontology alt_id: CHEBI:14139 alt_id: CHEBI:23701 alt_id: CHEBI:4504 def: "A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea." [] subset: 3_STAR synonym: "chlorure de methylene" RELATED [ChemIDplus] synonym: "DCM" RELATED [NIST_Chemistry_WebBook] synonym: "Dichlormethan" RELATED [ChEBI] synonym: "Dichloromethane" EXACT [KEGG_COMPOUND] synonym: "dichloromethane" EXACT IUPAC_NAME [IUPAC] synonym: "dichloromethane" EXACT [UniProt] synonym: "dichloromethane" EXACT [ChEBI] synonym: "methane dichloride" RELATED [NIST_Chemistry_WebBook] synonym: "Methylenchlorid" RELATED [ChEBI] synonym: "methylene bichloride" RELATED [NIST_Chemistry_WebBook] synonym: "Methylene chloride" RELATED [KEGG_COMPOUND] synonym: "Methylene dichloride" RELATED [KEGG_COMPOUND] xref: Beilstein:1730800 "Beilstein" xref: CAS:75-09-2 "KEGG COMPOUND" xref: Gmelin:1302 "Gmelin" xref: HMDB:HMDB0031548 xref: KEGG:C02271 xref: KEGG:D02330 xref: MetaCyc:CPD-681 xref: Patent:US2792435 xref: Patent:US2979541 xref: Patent:US3126419 xref: PMID:11884241 "Europe PMC" xref: PMID:19091298 "Europe PMC" xref: PMID:8465711 "Europe PMC" xref: Reaxys:1730800 "Reaxys" xref: UM-BBD_compID:c0233 "UM-BBD" xref: Wikipedia:Dichloromethane is_a: CHEBI:23148 ! chloromethanes relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2Cl2/c2-1-3/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YMWUJEATGCHHMB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.93198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "83.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])(Cl)Cl" xsd:string [Term] id: CHEBI:15773 name: cyclohexylamine namespace: chebi_ontology alt_id: CHEBI:14054 alt_id: CHEBI:23485 alt_id: CHEBI:4017 def: "A primary aliphatic amine consisting of cyclohexane carrying an amino substituent." [] subset: 3_STAR synonym: "Cyclohexanamine" RELATED [KEGG_COMPOUND] synonym: "cyclohexanamine" EXACT IUPAC_NAME [IUPAC] synonym: "Cyclohexylamine" EXACT [KEGG_COMPOUND] xref: CAS:108-91-8 "KEGG COMPOUND" xref: HMDB:HMDB0031404 xref: KEGG:C00571 xref: MetaCyc:CPD-303 xref: PDBeChem:HAI xref: PMID:14726272 "Europe PMC" xref: PMID:7766708 "Europe PMC" xref: Reaxys:471175 "Reaxys" xref: UM-BBD_compID:c0690 "UM-BBD" xref: Wikipedia:Cyclohexylamine is_a: CHEBI:17062 ! primary aliphatic amine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:42939 ! cyclohexylammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAFZNILMFXTMIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "99.17416" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.10480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1CCCCC1" 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:15792 name: malonate(2-) namespace: chebi_ontology alt_id: CHEBI:14563 alt_id: CHEBI:25130 alt_id: CHEBI:44151 def: "A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid." [] subset: 3_STAR synonym: "(-)OOC-CH2-COO(-)" RELATED [ChEBI] synonym: "malo" RELATED [IUPAC] synonym: "malonate" RELATED [UniProt] synonym: "MALONATE ION" RELATED [PDBeChem] synonym: "malonic acid, ion(2-)" RELATED [ChemIDplus] synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "propanedioic acid, ion(2-)" RELATED [ChemIDplus] xref: Beilstein:3904386 "Beilstein" xref: CAS:156-80-9 "ChemIDplus" xref: DrugBank:DB02201 xref: Gmelin:141932 "Gmelin" xref: KEGG:C00383 xref: PDBeChem:MLI xref: Reaxys:3904386 "Reaxys" is_a: CHEBI:133291 ! saturated dicarboxylic acid dianion(2-) relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30795 ! malonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFOBLEOULBTSOW-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.04558" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.99641" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CC([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 "Beilstein" xref: CAS:157-06-2 "KEGG COMPOUND" xref: DrugBank:DB04027 xref: Gmelin:364938 "Gmelin" xref: HMDB:HMDB0003416 xref: KEGG:C00792 xref: MetaCyc:CPD-220 xref: PDBeChem:DAR xref: PMID:15540275 "Europe PMC" xref: PMID:15723827 "Europe PMC" xref: PMID:16912865 "Europe PMC" xref: PMID:19651461 "Europe PMC" xref: PMID:22518022 "Europe PMC" xref: Reaxys:1725412 "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:15837 name: isoamylol namespace: chebi_ontology alt_id: CHEBI:11855 alt_id: CHEBI:1597 alt_id: CHEBI:20125 alt_id: CHEBI:43359 def: "An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group." [] subset: 3_STAR synonym: "1-HYDROXY-3-METHYLBUTANE" RELATED [PDBeChem] synonym: "2-methyl-4-butanol" RELATED [ChemIDplus] synonym: "3-methyl-1-butanol" RELATED [NIST_Chemistry_WebBook] synonym: "3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "3-Methylbutanol" RELATED [KEGG_COMPOUND] synonym: "3-methylbutanol" RELATED [UniProt] synonym: "alcool isoamylique" RELATED [ChemIDplus] synonym: "i-amyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Iso-amylalkohol" RELATED [ChemIDplus] synonym: "Isoamyl alcohol" RELATED [KEGG_COMPOUND] synonym: "isoamylol" EXACT [ChemIDplus] synonym: "isobutylcarbinol" RELATED [ChemIDplus] synonym: "isopentan-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "isopentanol" RELATED [ChemIDplus] synonym: "Isopentyl alcohol" RELATED [KEGG_COMPOUND] synonym: "Isopentylalkohol" RELATED [ChEBI] synonym: "primary isoamyl alcohol" RELATED [ChemIDplus] xref: Beilstein:1718835 "Beilstein" xref: CAS:123-51-3 "KEGG COMPOUND" xref: DrugBank:DB02296 xref: Gmelin:49460 "Gmelin" xref: HMDB:HMDB0006007 xref: KEGG:C07328 xref: PDBeChem:IP3 xref: PMID:23043843 "Europe PMC" xref: PMID:23698045 "Europe PMC" xref: PMID:24487533 "Europe PMC" xref: PMID:24767042 "Europe PMC" xref: PMID:24804072 "Europe PMC" xref: PMID:24862930 "Europe PMC" xref: Reaxys:1718835 "Reaxys" xref: YMDB:YMDB00570 is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_parent_hydride CHEBI:30362 ! isopentane relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76206 ! xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PHTQWCKDNZKARW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.14818" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.08882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCO" 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 property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6N2O3R2(C2H2NOR)n" xsd:string [Term] id: CHEBI:15843 name: arachidonic acid namespace: chebi_ontology alt_id: CHEBI:22608 alt_id: CHEBI:2799 alt_id: CHEBI:40501 def: "A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14." [] subset: 3_STAR synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "AA" RELATED [ChEBI] synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI] synonym: "ARA" RELATED [ChEBI] synonym: "Arachidonate" RELATED [KEGG_COMPOUND] synonym: "ARACHIDONIC ACID" EXACT [PDBeChem] synonym: "Arachidonic acid" EXACT [KEGG_COMPOUND] synonym: "Arachidonsaeure" RELATED [ChEBI] synonym: "cis-5,8,11,14-Eicosatetraenoic acid" RELATED [KEGG_COMPOUND] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" RELATED [ChEBI] xref: Beilstein:1913991 "Beilstein" xref: CAS:506-32-1 "KEGG COMPOUND" xref: DrugBank:DB04557 xref: Gmelin:58972 "Gmelin" xref: HMDB:HMDB0001043 xref: KEGG:C00219 xref: KNApSAcK:C00000388 xref: LIPID_MAPS_instance:LMFA01030001 "LIPID MAPS" xref: MetaCyc:ARACHIDONIC_ACID xref: PDBeChem:ACD xref: PMID:15129302 "Europe PMC" xref: PMID:18931599 "Europe PMC" xref: PMID:18973997 "Europe PMC" xref: PMID:25584012 "Europe PMC" xref: PMID:2820055 "Europe PMC" xref: Reaxys:1913991 "Reaxys" xref: Wikipedia:Arachidonic_acid is_a: CHEBI:36009 ! omega-6 fatty acid is_a: CHEBI:36306 ! icosa-5,8,11,14-tetraenoic acid relationship: has_parent_hydride CHEBI:37834 ! (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene relationship: has_role CHEBI:75771 ! mouse 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:32395 ! arachidonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZXBAPSDXZZRGB-DOFZRALJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.46690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(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 "Beilstein" xref: CAS:24959-67-9 "KEGG COMPOUND" xref: Gmelin:14908 "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:15862 name: ethylamine namespace: chebi_ontology alt_id: CHEBI:14228 alt_id: CHEBI:23998 alt_id: CHEBI:44361 alt_id: CHEBI:4897 def: "A two-carbon primary aliphatic amine." [] subset: 3_STAR synonym: "1-aminoethane" RELATED [NIST_Chemistry_WebBook] synonym: "aminoethane" RELATED [NIST_Chemistry_WebBook] synonym: "ETHANAMINE" RELATED [PDBeChem] synonym: "ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "Ethylamine" EXACT [KEGG_COMPOUND] xref: Beilstein:505933 "Beilstein" xref: CAS:75-04-7 "NIST Chemistry WebBook" xref: Gmelin:897 "Gmelin" xref: HMDB:HMDB0013231 xref: KEGG:C00797 xref: MetaCyc:ETHANAMINE xref: PDBeChem:NEH xref: PMID:10930630 "Europe PMC" xref: PMID:11074065 "Europe PMC" xref: Reaxys:505933 "Reaxys" xref: Wikipedia:Ethylamine is_a: CHEBI:17062 ! primary aliphatic amine relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:566789 ! ethylaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QUSNBJAOOMFDIB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.08370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.05785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN" 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 "Beilstein" xref: CAS:108-95-2 "KEGG COMPOUND" xref: Drug_Central:4266 "DrugCentral" xref: DrugBank:DB03255 xref: Gmelin:2794 "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 "Europe PMC" xref: PMID:16953321 "Europe PMC" xref: PMID:17852157 "Europe PMC" xref: PMID:19029204 "Europe PMC" xref: PMID:20886261 "Europe PMC" xref: PMID:21492257 "Europe PMC" xref: PMID:21689881 "Europe PMC" xref: PMID:21809019 "Europe PMC" xref: PMID:21822930 "Europe PMC" xref: Reaxys:969616 "Reaxys" xref: UM-BBD_compID:c0128 "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 "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] xref: Beilstein:1281607 "Beilstein" xref: CAS:492-61-5 "KEGG COMPOUND" xref: Drug_Central:845 "DrugCentral" xref: DrugBank:DB02379 xref: Gmelin:648637 "Gmelin" xref: KEGG:C00221 xref: PDBeChem:BGC xref: PMID:19443021 "Europe PMC" xref: PMID:25568069 "Europe PMC" xref: Reaxys:1281607 "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:15930 name: atrazine namespace: chebi_ontology alt_id: CHEBI:13865 alt_id: CHEBI:22672 alt_id: CHEBI:2916 alt_id: CHEBI:49479 def: "A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group." [] subset: 3_STAR synonym: "2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine" RELATED [IUBMB] synonym: "2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine" RELATED [ChemIDplus] synonym: "2-chloro-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus] synonym: "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE" RELATED [PDBeChem] synonym: "2-ethylamino-4-isopropylamino-6-chloro-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "Atrazine" EXACT [KEGG_COMPOUND] synonym: "atrazine" EXACT [UniProt] xref: Beilstein:612020 "Beilstein" xref: CAS:1912-24-9 "KEGG COMPOUND" xref: DrugBank:DB07392 xref: HMDB:HMDB0041830 xref: KEGG:C06551 xref: LINCS:LSM-18990 xref: MetaCyc:ATRAZINE xref: PDBeChem:ATZ xref: PMID:24211529 "Europe PMC" xref: PMID:24239819 "Europe PMC" xref: PMID:24246238 "Europe PMC" xref: PPDB:43 xref: Reaxys:612020 "Reaxys" xref: UM-BBD_compID:c0002 "UM-BBD" xref: Wikipedia:Atrazine is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine relationship: has_functional_parent CHEBI:27726 ! 6-chloro-1,3,5-triazine-2,4-diamine relationship: has_role CHEBI:24527 ! herbicide 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 "C8H14ClN5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MXWJVTOOROXGIU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "215.68316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "215.09377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(Cl)nc(NC(C)C)n1" 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-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: "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: "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: "vitamin B3" RELATED [ChEBI] xref: Beilstein:109591 "Beilstein" xref: CAS:59-67-6 "NIST Chemistry WebBook" xref: Drug_Central:2835 "DrugCentral" xref: DrugBank:DB00627 xref: Gmelin:3340 "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:12563315 "Europe PMC" xref: PMID:12789870 "Europe PMC" xref: PMID:15037193 "Europe PMC" xref: PMID:15183629 "Europe PMC" xref: PMID:15205990 "Europe PMC" xref: PMID:15311728 "Europe PMC" xref: PMID:15627518 "Europe PMC" xref: PMID:16018787 "Europe PMC" xref: PMID:16172771 "Europe PMC" xref: PMID:16400392 "Europe PMC" xref: PMID:16449845 "Europe PMC" xref: PMID:16767301 "Europe PMC" xref: PMID:16877271 "Europe PMC" xref: PMID:16945375 "Europe PMC" xref: PMID:18037924 "Europe PMC" xref: PMID:18993152 "Europe PMC" xref: PMID:18996527 "Europe PMC" xref: PMID:19369827 "Europe PMC" xref: PMID:19592242 "Europe PMC" xref: PMID:19678716 "Europe PMC" xref: PMID:19779335 "Europe PMC" xref: PMID:20979384 "Europe PMC" xref: PMID:21632263 "Europe PMC" xref: PMID:22116693 "Europe PMC" xref: PMID:22155410 "Europe PMC" xref: PMID:22229411 "Europe PMC" xref: PMID:22366213 "Europe PMC" xref: PMID:22458880 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24568240 "Europe PMC" xref: PMID:24675661 "Europe PMC" xref: PMID:24848081 "Europe PMC" xref: PMID:24975217 "Europe PMC" xref: PMID:25040591 "Europe PMC" xref: PMID:25241762 "Europe PMC" xref: PMID:25429652 "Europe PMC" xref: PMID:4259917 "Europe PMC" xref: Reaxys:109591 "Reaxys" xref: Wikipedia:Niacin 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:75769 ! B vitamin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli 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:15948 name: lycopene namespace: chebi_ontology alt_id: CHEBI:14541 alt_id: CHEBI:26367 alt_id: CHEBI:43789 alt_id: CHEBI:6596 def: "An acyclic carotene commonly obtained from tomatoes and other red fruits." [] subset: 3_STAR synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI] synonym: "all-trans-lycopene" RELATED [ChemIDplus] synonym: "all-trans-lycopene" RELATED [UniProt] synonym: "LYCOPENE" EXACT [PDBeChem] synonym: "Lycopene" EXACT [KEGG_COMPOUND] synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1730097 "Beilstein" xref: CAS:502-65-8 "KEGG COMPOUND" xref: COMe:MOL000048 xref: Drug_Central:4617 "DrugCentral" xref: HMDB:HMDB0003000 xref: KEGG:C05432 xref: KNApSAcK:C00000911 xref: LIPID_MAPS_instance:LMPR01070257 "LIPID MAPS" xref: MetaCyc:CPD1F-114 xref: PDBeChem:LYC xref: PMID:11117277 "Europe PMC" xref: PMID:15341191 "Europe PMC" xref: PMID:24397737 "Europe PMC" xref: Reaxys:1730097 "Reaxys" xref: Wikipedia:Lycopene is_a: CHEBI:35162 ! acyclic carotene relationship: has_part CHEBI:139114 ! carotenoid psi-end group relationship: has_role CHEBI:22586 ! antioxidant 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 "C40H56" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAIJSZIZWZSQBC-GYZMGTAESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" 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" EXACT [KEGG_COMPOUND] synonym: "biotina" RELATED INN [ChemIDplus] synonym: "biotine" RELATED INN [ChemIDplus] synonym: "biotinum" RELATED INN [ChemIDplus] 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 "Beilstein" xref: CAS:58-85-5 "NIST Chemistry WebBook" xref: COMe:MOL000144 xref: Drug_Central:373 "DrugCentral" xref: DrugBank:DB00121 xref: Gmelin:1918703 "Gmelin" xref: HMDB:HMDB0000030 xref: KEGG:C00120 xref: KEGG:D00029 xref: KNApSAcK:C00000756 xref: LINCS:LSM-3994 xref: MetaCyc:BIOTIN xref: PDBeChem:BTN xref: PMID:11435506 "Europe PMC" xref: PMID:11800048 "Europe PMC" xref: PMID:12055344 "Europe PMC" xref: PMID:12803839 "Europe PMC" xref: PMID:15012185 "Europe PMC" xref: PMID:15202718 "Europe PMC" xref: PMID:15272000 "Europe PMC" xref: PMID:15899401 "Europe PMC" xref: PMID:16419467 "Europe PMC" xref: PMID:16676358 "Europe PMC" xref: PMID:16677798 "Europe PMC" xref: PMID:16769720 "Europe PMC" xref: PMID:17297119 "Europe PMC" xref: PMID:18452485 "Europe PMC" xref: PMID:18509457 "Europe PMC" xref: PMID:19319844 "Europe PMC" xref: PMID:19727438 "Europe PMC" xref: PMID:19928962 "Europe PMC" xref: PMID:20967359 "Europe PMC" xref: PMID:20974274 "Europe PMC" xref: PMID:21248194 "Europe PMC" xref: PMID:21356565 "Europe PMC" xref: PMID:21373679 "Europe PMC" xref: PMID:21596550 "Europe PMC" xref: PMID:21871906 "Europe PMC" xref: PMID:25515858 "Europe PMC" xref: Reaxys:86838 "Reaxys" xref: Wikipedia:Biotin is_a: CHEBI:51570 ! biotins relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:26348 ! prosthetic group relationship: has_role CHEBI:75769 ! B vitamin 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: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:15964 name: cyclohexylsulfamic acid namespace: chebi_ontology alt_id: CHEBI:14055 alt_id: CHEBI:23486 alt_id: CHEBI:4018 def: "A member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent." [] subset: 3_STAR synonym: "Cyclohexylamide sulfate" RELATED [KEGG_COMPOUND] synonym: "cyclohexylaminesulphonic acid" RELATED [ChEBI] synonym: "Cyclohexylsulfamate" RELATED [KEGG_COMPOUND] synonym: "Cyclohexylsulfamic acid" EXACT [KEGG_COMPOUND] synonym: "cyclohexylsulfamic acid" EXACT [UniProt] synonym: "cyclohexylsulfamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cylamic acid" RELATED [KEGG_COMPOUND] xref: CAS:100-88-9 "KEGG COMPOUND" xref: HMDB:HMDB0031340 xref: KEGG:C02824 xref: KEGG:D02442 xref: PMID:23559823 "Europe PMC" xref: PMID:4199201 "Europe PMC" xref: PMID:973466 "Europe PMC" xref: Reaxys:2208885 "Reaxys" xref: UM-BBD_compID:c0689 "UM-BBD" xref: Wikipedia:Cyclamic_acid is_a: CHEBI:35719 ! sulfamic acids relationship: has_functional_parent CHEBI:9330 ! sulfamic acid relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:57592 ! cyclohexylsulfamate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCAJEUSONLESMK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.23836" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.06161" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(=O)(=O)NC1CCCCC1" 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 "Beilstein" xref: CAS:6893-26-1 "KEGG COMPOUND" xref: DrugBank:DB02517 xref: Gmelin:201189 "Gmelin" xref: HMDB:HMDB0003339 xref: KEGG:C00217 xref: KNApSAcK:C00019577 xref: MetaCyc:D-GLT xref: PDBeChem:DGL xref: Reaxys:1723800 "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: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 "Beilstein" xref: CAS:141-43-5 "ChemIDplus" xref: DrugBank:DB03994 xref: Gmelin:1650 "Gmelin" xref: HMDB:HMDB0000149 xref: KEGG:C00189 xref: KEGG:D05074 xref: KNApSAcK:C00007279 xref: PDBeChem:ETA xref: PMID:10930630 "Europe PMC" xref: PMID:12834252 "Europe PMC" xref: PMID:15149650 "ChEMBL" xref: PMID:24023812 "Europe PMC" xref: PMID:3654008 "Europe PMC" xref: PMID:6196640 "Europe PMC" xref: PMID:6708049 "ChEMBL" xref: Reaxys:505944 "Reaxys" xref: UM-BBD_compID:c0594 "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:16004 name: (R)-lactate namespace: chebi_ontology alt_id: CHEBI:11001 alt_id: CHEBI:18684 def: "An optically active form of lactate having (R)-configuration." [] subset: 3_STAR synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-lactate" EXACT [UniProt] synonym: "D-2-hydroxypropanoate" RELATED [ChEBI] synonym: "D-2-hydroxypropionate" RELATED [ChEBI] synonym: "D-lactate" RELATED [ChEBI] xref: Beilstein:4655978 "Beilstein" xref: Gmelin:362716 "Gmelin" xref: KEGG:C00256 xref: MetaCyc:D-LACTATE xref: Reaxys:4655978 "Reaxys" is_a: CHEBI:24996 ! lactate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:42111 ! (R)-lactic acid relationship: is_enantiomer_of CHEBI:16651 ! (S)-lactate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-UWTATZPHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](O)C([O-])=O" xsd:string [Term] id: CHEBI:16005 name: methylarsonate(2-) namespace: chebi_ontology alt_id: CHEBI:14596 alt_id: CHEBI:25277 subset: 3_STAR synonym: "[As(CH3)O3](2-)" RELATED [ChEBI] synonym: "MeAsO3(2-)" RELATED [ChEBI] synonym: "methylarsonate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:324080 "Gmelin" xref: KEGG:C07294 xref: UM-BBD_compID:c0752 "UM-BBD" is_a: CHEBI:50956 ! organoarsonic acid anion relationship: is_conjugate_base_of CHEBI:33409 ! methylarsonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3AsO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYPPRTNMGCREIM-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.95432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.93091" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[As]([O-])([O-])=O" xsd:string [Term] id: CHEBI:16007 name: methanethiol namespace: chebi_ontology alt_id: CHEBI:14586 alt_id: CHEBI:25225 alt_id: CHEBI:6814 subset: 3_STAR synonym: "Methanethiol" EXACT [KEGG_COMPOUND] synonym: "methanethiol" EXACT [UniProt] synonym: "Methylmercaptan" RELATED [KEGG_COMPOUND] xref: CAS:74-93-1 "KEGG COMPOUND" xref: KEGG:C00409 xref: KNApSAcK:C00001258 xref: PDBeChem:MEE xref: UM-BBD_compID:c0238 "UM-BBD" is_a: CHEBI:47908 ! alkanethiol 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 "CH4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4S/c1-2/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSDPWZHWYPCBBB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "48.10846" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "48.00337" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS" 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 "Beilstein" xref: BPDB:2297 xref: CAS:56-86-0 "KEGG COMPOUND" xref: Drug_Central:1310 "DrugCentral" xref: DrugBank:DB00142 xref: Gmelin:3502 "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 "Europe PMC" xref: PMID:15930465 "Europe PMC" xref: PMID:16719819 "Europe PMC" xref: PMID:16892196 "Europe PMC" xref: PMID:19581495 "Europe PMC" xref: PMID:22219301 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: Reaxys:1723801 "Reaxys" xref: Wikipedia:L-Glutamic_Acid is_a: CHEBI:18237 ! glutamic acid is_a: CHEBI:24318 ! glutamine 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: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:160246 name: aminophenazone namespace: chebi_ontology def: "A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties." [] subset: 3_STAR synonym: "(Dimethylamino)phenazone" RELATED [NIST_Chemistry_WebBook] synonym: "1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone" RELATED [ChemIDplus] synonym: "1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone" RELATED [NIST_Chemistry_WebBook] synonym: "1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one" RELATED [ChemIDplus] synonym: "2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone" RELATED [ChemIDplus] synonym: "3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole" RELATED [ChemIDplus] synonym: "4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus] synonym: "4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" RELATED [NIST_Chemistry_WebBook] synonym: "4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "4-(Dimethylamino)antipyrine" RELATED [ChemIDplus] synonym: "4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone" RELATED [ChemIDplus] synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" RELATED [ChemIDplus] synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus] synonym: "4-Dimethylaminoantipyrine" RELATED [KEGG_COMPOUND] synonym: "4-Dimethylaminophenazone" RELATED [ChemIDplus] synonym: "aminofenazona" RELATED INN [ChemIDplus] synonym: "Aminofenazone" RELATED [ChemIDplus] synonym: "Aminophenazon" RELATED [ChEBI] synonym: "aminophenazone" RELATED INN [KEGG_DRUG] synonym: "aminophenazonum" RELATED INN [ChemIDplus] synonym: "Aminopyrine" RELATED [KEGG_DRUG] synonym: "Dimethylaminoantipyrine" RELATED [ChemIDplus] synonym: "Dimethylaminoazophene" RELATED [ChemIDplus] synonym: "Dimethylaminophenazon" RELATED [ChemIDplus] synonym: "Dimethylaminophenazone" RELATED [ChemIDplus] synonym: "Dimethylaminophenyldimethylpyrazolone" RELATED [ChemIDplus] synonym: "Dipyrine" RELATED [DrugBank] xref: Beilstein:222626 "Beilstein" xref: CAS:58-15-1 "DrugBank" xref: Drug_Central:171 "DrugCentral" xref: DrugBank:DB01424 xref: Gmelin:103164 "Gmelin" xref: HMDB:HMDB0015493 xref: KEGG:C07539 xref: KEGG:D00556 xref: LINCS:LSM-20000 xref: PMID:23603897 "Europe PMC" xref: PMID:23727364 "Europe PMC" xref: PMID:24428683 "Europe PMC" xref: Reaxys:222626 "Reaxys" xref: Wikipedia:Aminophenazone is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:83328 ! pyrazolone relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35493 ! antipyretic 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 "C13H17N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RMMXTBMQSGEXHJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.29360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.13716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O" xsd:string [Term] id: CHEBI:16037 name: 2-nitropropane namespace: chebi_ontology alt_id: CHEBI:11632 alt_id: CHEBI:1226 alt_id: CHEBI:19727 alt_id: CHEBI:44443 def: "A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120degreeC)." [] subset: 3_STAR synonym: "2-Nitropropane" EXACT [KEGG_COMPOUND] synonym: "2-nitropropane" EXACT IUPAC_NAME [IUPAC] synonym: "dimethylnitromethane" RELATED [NIST_Chemistry_WebBook] synonym: "i-C3H7NO2" RELATED [NIST_Chemistry_WebBook] synonym: "isonitropropane" RELATED [NIST_Chemistry_WebBook] synonym: "sec-nitropropane" RELATED [NIST_Chemistry_WebBook] xref: CAS:79-46-9 "NIST Chemistry WebBook" xref: KEGG:C02116 xref: MetaCyc:CPD-244 xref: PDBeChem:NIS xref: PMID:1934149 "Europe PMC" xref: PMID:21860502 "Europe PMC" xref: PMID:22319232 "Europe PMC" xref: PMID:25892624 "Europe PMC" xref: Reaxys:1740684 "Reaxys" xref: UM-BBD_compID:c0555 "UM-BBD" xref: Wikipedia:2-Nitropropane is_a: CHEBI:139218 ! secondary nitroalkane relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50908 ! hepatotoxic agent 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/c1-3(2)4(5)6/h3H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FGLBSLMDCBOPQK-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(C)[N+]([O-])=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 "Beilstein" xref: CAS:71-30-7 "NIST Chemistry WebBook" xref: Gmelin:82472 "Gmelin" xref: HMDB:HMDB0000630 xref: KEGG:C00380 xref: KNApSAcK:C00001498 xref: MetaCyc:CYTOSINE xref: PDBeChem:CYT xref: PMID:14253484 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:7877593 "Europe PMC" xref: Reaxys:2637 "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:16052 name: propene namespace: chebi_ontology alt_id: CHEBI:14906 alt_id: CHEBI:26309 alt_id: CHEBI:8486 def: "An alkene that is propane with a double bond at position 1." [] subset: 3_STAR synonym: "1-propene" RELATED [NIST_Chemistry_WebBook] synonym: "1-propylene" RELATED [NIST_Chemistry_WebBook] synonym: "CH2=CH-CH3" RELATED [IUPAC] synonym: "methylethene" RELATED [NIST_Chemistry_WebBook] synonym: "methylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "prop-1-ene" EXACT IUPAC_NAME [IUPAC] synonym: "Propene" EXACT [KEGG_COMPOUND] synonym: "propene" EXACT [UniProt] synonym: "propylene" RELATED [NIST_Chemistry_WebBook] synonym: "R-1270" RELATED [ChEBI] xref: Beilstein:1696878 "Beilstein" xref: CAS:115-07-1 "ChemIDplus" xref: Gmelin:852 "Gmelin" xref: KEGG:C11505 xref: MetaCyc:PROPENE xref: PMID:24242248 "Europe PMC" xref: PMID:24504669 "Europe PMC" xref: Reaxys:1696878 "Reaxys" xref: UM-BBD_compID:c0067 "UM-BBD" xref: Wikipedia:Propene is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:32878 ! alkene relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QQONPFPTGQHPMA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.07974" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "42.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC=C" xsd:string [Term] id: CHEBI:16101 name: ethylbenzene namespace: chebi_ontology alt_id: CHEBI:14229 alt_id: CHEBI:23999 alt_id: CHEBI:45136 alt_id: CHEBI:4898 def: "An alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum." [] subset: 3_STAR synonym: "Aethylbenzol" RELATED [ChEBI] synonym: "alpha-methyltoluene" RELATED [NIST_Chemistry_WebBook] synonym: "Ethylbenzene" EXACT [KEGG_COMPOUND] synonym: "ethylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "ethylbenzene" EXACT [UniProt] synonym: "Ethylbenzol" RELATED [KEGG_COMPOUND] synonym: "Ethylenzene" RELATED [KEGG_COMPOUND] synonym: "PHENYLETHANE" RELATED [PDBeChem] synonym: "Phenylethane" RELATED [KEGG_COMPOUND] xref: Beilstein:1901871 "Beilstein" xref: CAS:100-41-4 "NIST Chemistry WebBook" xref: DrugBank:DB01722 xref: Gmelin:2990 "Gmelin" xref: HMDB:HMDB0059905 xref: KEGG:C07111 xref: MetaCyc:ETHYLBENZENE xref: Reaxys:1901871 "Reaxys" xref: UM-BBD_compID:c0116 "UM-BBD" xref: Wikipedia:Ethylbenzene is_a: CHEBI:38976 ! alkylbenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNQLUTRBYVCPMQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.16500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCc1ccccc1" xsd:string [Term] id: CHEBI:16113 name: cholesterol namespace: chebi_ontology alt_id: CHEBI:13982 alt_id: CHEBI:23204 alt_id: CHEBI:3659 alt_id: CHEBI:41564 def: "A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group." [] subset: 3_STAR synonym: "(3beta,14beta,17alpha)-cholest-5-en-3-ol" RELATED [IUPAC] synonym: "Cholest-5-en-3beta-ol" RELATED [KEGG_COMPOUND] synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Cholesterin" RELATED [NIST_Chemistry_WebBook] synonym: "CHOLESTEROL" EXACT [PDBeChem] synonym: "Cholesterol" EXACT [KEGG_COMPOUND] synonym: "cholesterol" EXACT [UniProt] xref: Beilstein:2060565 "Beilstein" xref: CAS:57-88-5 "KEGG COMPOUND" xref: DrugBank:DB04540 xref: Gmelin:550297 "Gmelin" xref: HMDB:HMDB0000067 xref: KEGG:C00187 xref: KEGG:D00040 xref: KNApSAcK:C00003648 xref: LIPID_MAPS_instance:LMST01010001 "LIPID MAPS" xref: MetaCyc:CHOLESTEROL xref: PDBeChem:CLR xref: PMID:10901445 "Europe PMC" xref: PMID:11412894 "Europe PMC" xref: PMID:16341241 "Europe PMC" xref: PMID:24287311 "Europe PMC" xref: PMID:25308664 "Europe PMC" xref: PMID:25451949 "Europe PMC" xref: PMID:25522988 "Europe PMC" xref: PMID:25658343 "Europe PMC" xref: PMID:25977713 "Europe PMC" xref: PMID:4696527 "Europe PMC" xref: PMID:8838010 "Europe PMC" xref: Reaxys:2060565 "Reaxys" xref: Wikipedia:Cholesterol is_a: CHEBI:131619 ! C27-steroid is_a: CHEBI:1722 ! 3beta-hydroxy-Delta(5)-steroid is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:50401 ! cholestanoid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83038 ! Daphnia galeata 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 "C27H46O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HVYWMOMLDIMFJA-DPAQBDIFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "386.655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.35487" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C" xsd:string [Term] id: CHEBI:16130 name: DDT namespace: chebi_ontology alt_id: CHEBI:11129 alt_id: CHEBI:18849 alt_id: CHEBI:472 def: "A chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide." [] subset: 3_STAR synonym: "1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD] synonym: "1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [KEGG_COMPOUND] synonym: "1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [UniProt] synonym: "1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane" RELATED [KEGG_COMPOUND] synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-DDT" RELATED [ChemIDplus] synonym: "alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane" RELATED [NIST_Chemistry_WebBook] synonym: "Clofenotane" RELATED [KEGG_COMPOUND] synonym: "clofenotane" RELATED [ChemIDplus] synonym: "DDT" EXACT [KEGG_COMPOUND] synonym: "Dichlorodiphenyltrichloroethane" RELATED [KEGG_COMPOUND] synonym: "dichlorodiphenyltrichloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "p,p'-DDT" RELATED [ChemIDplus] synonym: "p,p'-dichlorodiphenyltrichloroethane" RELATED [ChemIDplus] xref: Beilstein:1882657 "ChemIDplus" xref: CAS:50-29-3 "NIST Chemistry WebBook" xref: Drug_Central:4396 "DrugCentral" xref: Gmelin:509864 "Gmelin" xref: HMDB:HMDB0032127 xref: KEGG:C04623 xref: KEGG:D07367 xref: LINCS:LSM-19015 xref: MetaCyc:CPD-43 xref: PMID:17949680 "Europe PMC" xref: PMID:24328540 "Europe PMC" xref: PPDB:3140 xref: Reaxys:1882657 "Reaxys" xref: UM-BBD_compID:c0384 "UM-BBD" xref: Wikipedia:DDT is_a: CHEBI:23154 ! chlorophenylethane is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:28763 ! 4,4'-dichlorodiphenylmethane relationship: has_functional_parent CHEBI:39161 ! 1,1,1-trichloro-2,2-diphenylethane relationship: has_role CHEBI:138015 ! endocrine disruptor relationship: has_role CHEBI:39412 ! bridged diphenyl acaricide relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:77853 ! persistent organic pollutant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H9Cl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVGGHNCTFXOJCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "354.48476" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "351.91469" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" 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 "Beilstein" xref: CAS:7664-41-7 "ChemIDplus" xref: Drug_Central:4625 "DrugCentral" xref: Gmelin:79 "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 "Europe PMC" xref: PMID:11139349 "Europe PMC" xref: PMID:11540049 "Europe PMC" xref: PMID:11746427 "Europe PMC" xref: PMID:11783653 "Europe PMC" xref: PMID:13753780 "Europe PMC" xref: PMID:14663195 "Europe PMC" xref: PMID:15092448 "Europe PMC" xref: PMID:15094021 "Europe PMC" xref: PMID:15554424 "Europe PMC" xref: PMID:15969015 "Europe PMC" xref: PMID:16008360 "Europe PMC" xref: PMID:16050680 "Europe PMC" xref: PMID:16348008 "Europe PMC" xref: PMID:16349403 "Europe PMC" xref: PMID:16614889 "Europe PMC" xref: PMID:16664306 "Europe PMC" xref: PMID:16842901 "Europe PMC" xref: PMID:17025297 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17569513 "Europe PMC" xref: PMID:17737668 "Europe PMC" xref: PMID:18670398 "Europe PMC" xref: PMID:22002069 "Europe PMC" xref: PMID:22081570 "Europe PMC" xref: PMID:22088435 "Europe PMC" xref: PMID:22100291 "Europe PMC" xref: PMID:22130175 "Europe PMC" xref: PMID:22150211 "Europe PMC" xref: PMID:22240068 "Europe PMC" xref: PMID:22290316 "Europe PMC" xref: PMID:22342082 "Europe PMC" xref: PMID:22385337 "Europe PMC" xref: PMID:22443779 "Europe PMC" xref: PMID:22560242 "Europe PMC" xref: Reaxys:3587154 "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 "Beilstein" xref: CAS:7783-06-4 "KEGG COMPOUND" xref: Drug_Central:4260 "DrugCentral" xref: Gmelin:303 "Gmelin" xref: KEGG:C00283 xref: KNApSAcK:C00007266 xref: MolBase:1709 xref: PDBeChem:H2S xref: PMID:11788560 "Europe PMC" xref: PMID:14654297 "Europe PMC" xref: PMID:15003943 "Europe PMC" xref: PMID:15607739 "Europe PMC" xref: PMID:16446402 "Europe PMC" xref: PMID:18098324 "Europe PMC" xref: PMID:18524810 "Europe PMC" xref: PMID:18948540 "Europe PMC" xref: PMID:19695225 "Europe PMC" xref: PMID:22004989 "Europe PMC" xref: PMID:22378060 "Europe PMC" xref: PMID:22448627 "Europe PMC" xref: PMID:22473176 "Europe PMC" xref: PMID:22486842 "Europe PMC" xref: PMID:22520971 "Europe PMC" xref: PMID:22787557 "Europe PMC" xref: UM-BBD_compID:c0239 "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 "Beilstein" xref: CAS:766-76-7 "NIST Chemistry WebBook" xref: Gmelin:2945 "Gmelin" xref: HMDB:HMDB0001870 xref: KEGG:C00180 xref: MetaCyc:BENZOATE xref: Reaxys:1862486 "Reaxys" xref: UM-BBD_compID:c0121 "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:16158 name: steroid sulfate namespace: chebi_ontology alt_id: CHEBI:15110 alt_id: CHEBI:26760 alt_id: CHEBI:9264 def: "A sulfuric ester obtained by the formal condensation of a hydroxy group of any steroid with sulfuric acid." [] subset: 3_STAR synonym: "Phenolic steroid O-sulfate" RELATED [KEGG_COMPOUND] synonym: "Steroid O-sulfate" RELATED [KEGG_COMPOUND] synonym: "steroid O-sulfates" RELATED [ChEBI] synonym: "steroid sulfates" RELATED [ChEBI] xref: KEGG:C02590 is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester is_a: CHEBI:47880 ! steroid ester [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 "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:16179 name: retinyl ester namespace: chebi_ontology alt_id: CHEBI:15039 alt_id: CHEBI:26540 alt_id: CHEBI:8818 def: "A carboxylic ester obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid." [] subset: 3_STAR synonym: "Retinyl ester" EXACT [KEGG_COMPOUND] synonym: "retinyl ester" EXACT [UniProt] synonym: "retinyl esters" RELATED [ChEBI] is_a: CHEBI:26537 ! retinoid is_a: CHEBI:33308 ! carboxylic ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H29O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "313.45380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.21676" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=CCOC([*])=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:16183 name: methane namespace: chebi_ontology alt_id: CHEBI:14585 alt_id: CHEBI:25220 alt_id: CHEBI:6811 def: "A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC)." [] subset: 3_STAR synonym: "CH4" RELATED [IUPAC] synonym: "marsh gas" RELATED [NIST_Chemistry_WebBook] synonym: "metano" RELATED [ChEBI] synonym: "Methan" RELATED [ChEBI] synonym: "Methane" EXACT [KEGG_COMPOUND] synonym: "methane" EXACT IUPAC_NAME [IUPAC] synonym: "methane" EXACT [UniProt] synonym: "methane" EXACT [ChEBI] synonym: "methyl hydride" RELATED [ChemIDplus] synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1718732 "ChemIDplus" xref: CAS:74-82-8 "KEGG COMPOUND" xref: Gmelin:59 "Gmelin" xref: HMDB:HMDB0002714 xref: KEGG:C01438 xref: MetaCyc:CH4 xref: Patent:FR994032 xref: Patent:US2583090 xref: PDBeChem:CH3 xref: PMID:17791569 "Europe PMC" xref: PMID:23104415 "Europe PMC" xref: PMID:23353606 "Europe PMC" xref: PMID:23376302 "Europe PMC" xref: PMID:23397538 "Europe PMC" xref: PMID:23718889 "Europe PMC" xref: PMID:23739479 "Europe PMC" xref: PMID:23742231 "Europe PMC" xref: PMID:23756351 "Europe PMC" xref: PMID:24132456 "Europe PMC" xref: PMID:24161402 "Europe PMC" xref: PMID:24259373 "Europe PMC" xref: Reaxys:1718732 "Reaxys" xref: UM-BBD_compID:c0095 "UM-BBD" xref: Wikipedia:Methane is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18310 ! alkane is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:35230 ! fossil fuel relationship: has_role CHEBI:76413 ! greenhouse gas relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:29438 ! methanide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4/h1H4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VNWKTOKETHGBQD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "16.04246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "16.03130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])([H])[H]" 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 "Beilstein" xref: CAS:14808-79-8 "ChemIDplus" xref: Gmelin:2120 "Gmelin" xref: HMDB:HMDB0001448 xref: KEGG:C00059 xref: KEGG:D05963 xref: MetaCyc:SULFATE xref: PDBeChem:SO4 xref: PMID:11200094 "Europe PMC" xref: PMID:11452993 "Europe PMC" xref: PMID:11581495 "Europe PMC" xref: PMID:11798107 "Europe PMC" xref: PMID:12166931 "Europe PMC" xref: PMID:12668033 "Europe PMC" xref: PMID:14597181 "Europe PMC" xref: PMID:15093386 "Europe PMC" xref: PMID:15984785 "Europe PMC" xref: PMID:16186560 "Europe PMC" xref: PMID:16345535 "Europe PMC" xref: PMID:16347366 "Europe PMC" xref: PMID:16348007 "Europe PMC" xref: PMID:16483812 "Europe PMC" xref: PMID:16534979 "Europe PMC" xref: PMID:16656509 "Europe PMC" xref: PMID:16742508 "Europe PMC" xref: PMID:16742518 "Europe PMC" xref: PMID:17120760 "Europe PMC" xref: PMID:17420092 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17709180 "Europe PMC" xref: PMID:18398178 "Europe PMC" xref: PMID:18815700 "Europe PMC" xref: PMID:18846414 "Europe PMC" xref: PMID:19047345 "Europe PMC" xref: PMID:19244483 "Europe PMC" xref: PMID:19544990 "Europe PMC" xref: PMID:19628332 "Europe PMC" xref: PMID:19812358 "Europe PMC" xref: PMID:30398859 "Europe PMC" xref: Reaxys:3648446 "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 "Beilstein" xref: CAS:112-80-1 "NIST Chemistry WebBook" xref: Drug_Central:3400 "DrugCentral" xref: DrugBank:DB04224 xref: ECMDB:ECMDB21348 xref: Gmelin:109551 "Gmelin" xref: Gmelin:57556 "Gmelin" xref: HMDB:HMDB0000207 xref: KEGG:C00712 xref: KEGG:D02315 xref: KNApSAcK:C00001232 xref: LIPID_MAPS_instance:LMFA01030002 "LIPID MAPS" xref: PDBeChem:OLA xref: PMID:11304127 "Europe PMC" xref: PMID:15325315 "Europe PMC" xref: PMID:15723125 "Europe PMC" xref: PMID:18772370 "Europe PMC" xref: PMID:19761868 "Europe PMC" xref: PMID:23844805 "Europe PMC" xref: PMID:24819471 "Europe PMC" xref: PMID:25584012 "Europe PMC" xref: PMID:25794012 "Europe PMC" xref: PMID:5332408 "Europe PMC" xref: PMID:6205897 "Europe PMC" xref: Reaxys:1726542 "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." [] 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 "Beilstein" xref: CAS:57-13-6 "KEGG COMPOUND" xref: Drug_Central:4264 "DrugCentral" xref: DrugBank:DB03904 xref: ECMDB:ECMDB04172 xref: Gmelin:1378 "Gmelin" xref: HMDB:HMDB0000294 xref: KEGG:C00086 xref: KEGG:D00023 xref: KNApSAcK:C00007314 xref: MetaCyc:UREA xref: PDBeChem:URE xref: PMID:18037357 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PPDB:1728 xref: Reaxys:635724 "Reaxys" xref: UM-BBD_compID:c0165 "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:16215 name: phosphonate(2-) namespace: chebi_ontology alt_id: CHEBI:14820 alt_id: CHEBI:39856 alt_id: CHEBI:8154 def: "A divalent inorganic anion obtained by removal of both protons from phosphonic acid" [] subset: 3_STAR synonym: "[PHO3](2-)" RELATED [IUPAC] synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "PHO3(2-)" RELATED [IUPAC] synonym: "PHOSPHONATE" RELATED [PDBeChem] synonym: "Phosphonate" RELATED [KEGG_COMPOUND] synonym: "phosphonate" RELATED [UniProt] synonym: "phosphonate" RELATED [IUPAC] xref: Gmelin:1618 "Gmelin" xref: KEGG:C06701 xref: MetaCyc:PHOSPHONATE xref: PDBeChem:2PO is_a: CHEBI:33461 ! phosphorus oxoanion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:33462 ! phosphonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABLZXFCXXLZCGV-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.97990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.96743" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]P([O-])([O-])=O" xsd:string [Term] id: CHEBI:16223 name: dimethylarsinate namespace: chebi_ontology alt_id: CHEBI:14171 alt_id: CHEBI:23807 alt_id: CHEBI:4619 alt_id: CHEBI:48763 def: "The arsenic oxoanion that is the conjugate base of dimethylarsinic acid." [] subset: 3_STAR synonym: "[As(CH3)2O2](-)" RELATED [ChEBI] synonym: "CACODYLATE ION" RELATED [PDBeChem] synonym: "Dimethylarsinate" EXACT [KEGG_COMPOUND] synonym: "dimethylarsinate" EXACT [UniProt] synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC] synonym: "DMA" RELATED [ChEBI] synonym: "Kakodylat" RELATED [ChEBI] synonym: "Me2AsO2(-)" RELATED [ChEBI] xref: KEGG:C07308 xref: PDBeChem:CAC xref: PMID:19657532 "Europe PMC" xref: PMID:21093857 "Europe PMC" xref: UM-BBD_compID:c0753 "UM-BBD" is_a: CHEBI:35776 ! arsenic oxoanion relationship: has_functional_parent CHEBI:29846 ! arsinate relationship: is_conjugate_base_of CHEBI:48765 ! dimethylarsinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6AsO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGGXGZAMXPVRFZ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.98944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.95892" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[As](C)([O-])=O" xsd:string [Term] id: CHEBI:16227 name: pyridine namespace: chebi_ontology alt_id: CHEBI:14974 alt_id: CHEBI:26415 alt_id: CHEBI:8662 def: "An azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines." [] subset: 3_STAR synonym: "Azabenzene" RELATED [KEGG_COMPOUND] synonym: "py" RELATED [IUPAC] synonym: "Pyridine" EXACT [KEGG_COMPOUND] synonym: "pyridine" EXACT [UniProt] synonym: "pyridine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:103233 "Beilstein" xref: CAS:110-86-1 "KEGG COMPOUND" xref: Gmelin:1996 "Gmelin" xref: HMDB:HMDB0000926 xref: KEGG:C00747 xref: PDBeChem:0PY xref: PMID:24364496 "Europe PMC" xref: PMID:24425539 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:103233 "Reaxys" xref: Wikipedia:Pyridine is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:50893 ! azaarene 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 "C5H5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JUJWROOIHBZHMG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.09990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccncc1" 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 "NIST Chemistry WebBook" xref: Gmelin:24714 "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 "Beilstein" xref: CAS:73-40-5 "KEGG COMPOUND" xref: DrugBank:DB02377 xref: Gmelin:431879 "Gmelin" xref: HMDB:HMDB0000132 xref: KEGG:C00242 xref: KNApSAcK:C00001501 xref: MetaCyc:GUANINE xref: PDBeChem:GUN xref: PMID:22770225 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:147911 "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 "Beilstein" xref: CAS:64-17-5 "NIST Chemistry WebBook" xref: Drug_Central:1076 "DrugCentral" xref: DrugBank:DB00898 xref: Gmelin:787 "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: PDBeChem:OHE xref: PMID:11046114 "Europe PMC" xref: PMID:11090978 "Europe PMC" xref: PMID:11198720 "Europe PMC" xref: PMID:11200745 "Europe PMC" xref: PMID:11262320 "Europe PMC" xref: PMID:11303910 "Europe PMC" xref: PMID:11333032 "Europe PMC" xref: PMID:11505026 "Europe PMC" xref: PMID:11590970 "Europe PMC" xref: PMID:11728426 "Europe PMC" xref: PMID:11750186 "Europe PMC" xref: PMID:11754521 "Europe PMC" xref: PMID:11810019 "Europe PMC" xref: PMID:11826039 "Europe PMC" xref: PMID:11981228 "Europe PMC" xref: PMID:12824058 "Europe PMC" xref: PMID:12829422 "Europe PMC" xref: PMID:12888778 "Europe PMC" xref: PMID:12946583 "Europe PMC" xref: PMID:14674846 "Europe PMC" xref: PMID:15019421 "Europe PMC" xref: PMID:15239123 "Europe PMC" xref: PMID:15285839 "Europe PMC" xref: PMID:15464411 "Europe PMC" xref: PMID:15465973 "Europe PMC" xref: PMID:15749123 "Europe PMC" xref: PMID:15900217 "Europe PMC" xref: PMID:15902919 "Europe PMC" xref: PMID:16084479 "Europe PMC" xref: PMID:16133132 "Europe PMC" xref: PMID:16352430 "Europe PMC" xref: PMID:16390872 "Europe PMC" xref: PMID:16737463 "Europe PMC" xref: PMID:16891664 "Europe PMC" xref: PMID:16934862 "Europe PMC" xref: PMID:17043811 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:17663926 "Europe PMC" xref: PMID:17687877 "Europe PMC" xref: PMID:18095657 "Europe PMC" xref: PMID:18249266 "Europe PMC" xref: PMID:18320157 "Europe PMC" xref: PMID:18347649 "Europe PMC" xref: PMID:18408978 "Europe PMC" xref: PMID:18411066 "Europe PMC" xref: PMID:18456322 "Europe PMC" xref: PMID:18513832 "Europe PMC" xref: PMID:18922656 "Europe PMC" xref: PMID:18925476 "Europe PMC" xref: PMID:19280886 "Europe PMC" xref: PMID:19359288 "Europe PMC" xref: PMID:19384566 "Europe PMC" xref: PMID:19458312 "Europe PMC" xref: PMID:19851413 "Europe PMC" xref: PMID:19901811 "Europe PMC" xref: PMID:21600756 "Europe PMC" xref: PMID:21762181 "Europe PMC" xref: PMID:21881875 "Europe PMC" xref: PMID:21967628 "Europe PMC" xref: PMID:22019193 "Europe PMC" xref: PMID:22222864 "Europe PMC" xref: PMID:22261437 "Europe PMC" xref: PMID:22286266 "Europe PMC" xref: PMID:22306018 "Europe PMC" xref: PMID:22331491 "Europe PMC" xref: PMID:22336593 "Europe PMC" xref: PPDB:1373 xref: Reaxys:1718733 "Reaxys" xref: UM-BBD_compID:c0038 "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 "Beilstein" xref: CAS:7722-84-1 "KEGG COMPOUND" xref: Drug_Central:3281 "DrugCentral" xref: Gmelin:509 "Gmelin" xref: HMDB:HMDB0003125 xref: KEGG:C00027 xref: KEGG:D00008 xref: MetaCyc:HYDROGEN-PEROXIDE xref: MolBase:932 xref: PDBeChem:PEO xref: PMID:10455187 "Europe PMC" xref: PMID:10557015 "Europe PMC" xref: PMID:10849784 "Europe PMC" xref: PMID:11033421 "Europe PMC" xref: PMID:11105916 "Europe PMC" xref: PMID:11318558 "Europe PMC" xref: PMID:11387393 "Europe PMC" xref: PMID:11809417 "Europe PMC" xref: PMID:11864786 "Europe PMC" xref: PMID:11893576 "Europe PMC" xref: PMID:12867293 "Europe PMC" xref: PMID:12934880 "Europe PMC" xref: PMID:14679422 "Europe PMC" xref: PMID:15028418 "Europe PMC" xref: PMID:15133946 "Europe PMC" xref: PMID:15298493 "Europe PMC" xref: PMID:16337875 "Europe PMC" xref: PMID:16463018 "Europe PMC" xref: PMID:16864869 "Europe PMC" xref: PMID:17020896 "Europe PMC" xref: PMID:17179007 "Europe PMC" xref: PMID:17610934 "Europe PMC" xref: PMID:17948137 "Europe PMC" xref: PMID:18179203 "Europe PMC" xref: PMID:18182702 "Europe PMC" xref: PMID:18306736 "Europe PMC" xref: PMID:18443210 "Europe PMC" xref: PMID:18592736 "Europe PMC" xref: PMID:19107210 "Europe PMC" xref: PMID:19229032 "Europe PMC" xref: PMID:19297450 "Europe PMC" xref: PMID:19509065 "Europe PMC" xref: PMID:26352695 "Europe PMC" xref: PMID:26365231 "Europe PMC" xref: PMID:7548021 "Europe PMC" xref: PMID:7581816 "Europe PMC" xref: PMID:8048546 "Europe PMC" xref: PMID:8375042 "Europe PMC" xref: PMID:8451754 "Europe PMC" xref: PMID:9051670 "Europe PMC" xref: PMID:9100841 "Europe PMC" xref: PMID:9168257 "Europe PMC" xref: PMID:9202721 "Europe PMC" xref: PMID:9558114 "Europe PMC" xref: PPDB:387 xref: Reaxys:3587191 "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: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:16243 name: quercetin namespace: chebi_ontology alt_id: CHEBI:11704 alt_id: CHEBI:14991 alt_id: CHEBI:26472 alt_id: CHEBI:45280 alt_id: CHEBI:8696 def: "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',5,7-pentahydroxyflavone" RELATED [ChEBI] synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [PDBeChem] synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "Quercetin" EXACT [KEGG_COMPOUND] synonym: "sophoretin" RELATED [ChEBI] synonym: "xanthaurine" RELATED [ChEBI] xref: Beilstein:317313 "Beilstein" xref: CAS:117-39-5 "ChemIDplus" xref: Drug_Central:3514 "DrugCentral" xref: DrugBank:DB04216 xref: Gmelin:579210 "Gmelin" xref: HMDB:HMDB0005794 xref: KEGG:C00389 xref: KNApSAcK:C00004631 xref: LINCS:LSM-4199 xref: LIPID_MAPS_instance:LMPK12110004 "LIPID MAPS" xref: MetaCyc:CPD-520 xref: Patent:KR20120121684 xref: Patent:US2013012577 xref: PDBeChem:QUE xref: PMID:16226777 "Europe PMC" xref: PMID:17015250 "Europe PMC" xref: PMID:17135030 "Europe PMC" xref: PMID:17426744 "Europe PMC" xref: PMID:18096136 "Europe PMC" xref: PMID:18484521 "Europe PMC" xref: PMID:18549926 "Europe PMC" xref: PMID:18564899 "Europe PMC" xref: PMID:18579649 "Europe PMC" xref: PMID:18785622 "Europe PMC" xref: PMID:19461927 "Europe PMC" xref: PMID:22920589 "Europe PMC" xref: PMID:23342112 "Europe PMC" xref: PMID:23359794 "Europe PMC" xref: PMID:27565033 "Europe PMC" xref: PMID:27589790 "Europe PMC" xref: PMID:27591927 "Europe PMC" xref: PMID:27704720 "Europe PMC" xref: Reaxys:317313 "Reaxys" xref: Wikipedia:Quercetin is_a: CHEBI:25883 ! pentahydroxyflavone is_a: CHEBI:52267 ! 7-hydroxyflavonol relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:70770 ! Aurora kinase inhibitor relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76989 ! phytoestrogen relationship: has_role CHEBI:77020 ! EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor relationship: is_conjugate_acid_of CHEBI:57694 ! quercetin-7-olate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "REFJWTPEDVJJIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.23570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.04265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" 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:16260 name: 2-nitrophenol namespace: chebi_ontology alt_id: CHEBI:11631 alt_id: CHEBI:1225 alt_id: CHEBI:19726 def: "A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group." [] subset: 3_STAR synonym: "2-hydroxynitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "2-Nitrophenol" EXACT [KEGG_COMPOUND] synonym: "2-nitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "o-hydroxynitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "o-nitrophenol" RELATED [ChemIDplus] xref: Beilstein:775403 "Beilstein" xref: CAS:88-75-5 "ChemIDplus" xref: Gmelin:101867 "Gmelin" xref: KEGG:C01988 xref: MetaCyc:CPD-258 xref: PMID:23796307 "Europe PMC" xref: PMID:24347320 "Europe PMC" xref: Reaxys:775403 "Reaxys" is_a: CHEBI:86421 ! 2-nitrophenols relationship: is_conjugate_acid_of CHEBI:57703 ! 2-nitrophenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQUPABOKLQSFBK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "139.10880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "139.02694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1[N+]([O-])=O" xsd:string [Term] id: CHEBI:16268 name: nitroethane namespace: chebi_ontology alt_id: CHEBI:116697 alt_id: CHEBI:14659 alt_id: CHEBI:25554 alt_id: CHEBI:7589 def: "A nitroalkane that is ethane substituted by a nitro group." [] subset: 3_STAR synonym: "1-nitroethane" RELATED [NIST_Chemistry_WebBook] synonym: "Nitroethan" RELATED [ChEBI] synonym: "Nitroethane" EXACT [KEGG_COMPOUND] synonym: "nitroethane" EXACT [UniProt] synonym: "nitroethane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1209324 "Beilstein" xref: CAS:79-24-3 "NIST Chemistry WebBook" xref: Gmelin:68639 "Gmelin" xref: KEGG:C01837 xref: MetaCyc:CPD-12077 xref: PDBeChem:NIE xref: PMID:18491914 "Europe PMC" xref: PMID:24963606 "Europe PMC" xref: Reaxys:1209324 "Reaxys" xref: Wikipedia:Nitroethane is_a: CHEBI:133972 ! primary nitroalkane relationship: is_tautomer_of CHEBI:77894 ! aci-nitroethane 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/c1-2-3(4)5/h2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MCSAJNNLRCFZED-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.06660" 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 "CC[N+]([O-])=O" xsd:string [Term] id: CHEBI:16269 name: N,N-dimethylaniline namespace: chebi_ontology alt_id: CHEBI:12423 alt_id: CHEBI:21452 alt_id: CHEBI:7074 def: "A tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups." [] subset: 3_STAR synonym: "Dimethylaminobenzene" RELATED [KEGG_COMPOUND] synonym: "Dimethylaniline" RELATED [ChemIDplus] synonym: "Dimethylphenylamine" RELATED [ChemIDplus] synonym: "N,N-Dimethyl-N-phenylamine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-Dimethylaniline" EXACT [KEGG_COMPOUND] synonym: "N,N-dimethylaniline" EXACT [UniProt] synonym: "N,N-Dimethylbenzenamine" RELATED [KEGG_COMPOUND] synonym: "N,N-Dimethylbenzeneamine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-Dimethylphenylamine" RELATED [ChemIDplus] xref: CAS:121-69-7 "KEGG COMPOUND" xref: HMDB:HMDB0001020 xref: KEGG:C02846 xref: MetaCyc:NN-DIMETHYLANILINE xref: PMID:24315030 "Europe PMC" xref: Reaxys:507140 "Reaxys" xref: Wikipedia:Dimethylaniline is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:32876 ! tertiary amine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLTDJTHDQAWBAV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.17968" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1ccccc1" xsd:string [Term] id: CHEBI:16277 name: haloacetic acid namespace: chebi_ontology alt_id: CHEBI:14385 alt_id: CHEBI:24467 alt_id: CHEBI:5608 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a halogen atom." [] subset: 3_STAR xref: KEGG:C01812 is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36684 ! organohalogen compound relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:85638 ! haloacetate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2X" 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 "OC(=O)C*" 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 "NIST Chemistry WebBook" xref: Gmelin:977 "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: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 "Beilstein" xref: CAS:344-25-2 "KEGG COMPOUND" xref: DrugBank:DB02853 xref: Gmelin:833984 "Gmelin" xref: HMDB:HMDB0003411 xref: KEGG:C00763 xref: MetaCyc:D-PROLINE xref: PDBeChem:DPR xref: PMID:19023642 "Europe PMC" xref: PMID:20023020 "Europe PMC" xref: PMID:20959625 "Europe PMC" xref: PMID:21374575 "Europe PMC" xref: PMID:21563681 "Europe PMC" xref: PMID:22475019 "Europe PMC" xref: PMID:22479580 "Europe PMC" xref: Reaxys:80811 "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 "Beilstein" xref: CAS:58-61-7 "NIST Chemistry WebBook" xref: Drug_Central:90 "DrugCentral" xref: DrugBank:DB00640 xref: ECMDB:ECMDB00050 xref: Gmelin:53385 "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 "Europe PMC" xref: PMID:11820865 "Europe PMC" xref: PMID:11978011 "Europe PMC" xref: PMID:16183671 "Europe PMC" xref: PMID:16917093 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:18000974 "Europe PMC" xref: PMID:323854 "Europe PMC" xref: Reaxys:93029 "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:16356 name: 3',5'-cyclic GMP namespace: chebi_ontology alt_id: CHEBI:11675 alt_id: CHEBI:1327 alt_id: CHEBI:14377 alt_id: CHEBI:19829 alt_id: CHEBI:39915 alt_id: CHEBI:44955 alt_id: CHEBI:44957 def: "A 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine." [] subset: 3_STAR synonym: "3',5'-Cyclic GMP" EXACT [KEGG_COMPOUND] synonym: "cGMP" RELATED [KEGG_COMPOUND] synonym: "Cyclic GMP" RELATED [KEGG_COMPOUND] synonym: "guanosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [KEGG_COMPOUND] synonym: "Guanosine 3',5'-cyclic phosphate" RELATED [KEGG_COMPOUND] synonym: "Guanosine cyclic monophosphate" RELATED [ChemIDplus] xref: CAS:7665-99-8 "ChemIDplus" xref: DrugBank:DB02315 xref: HMDB:HMDB0001314 xref: KEGG:C00942 xref: KNApSAcK:C00019673 xref: PDBeChem:35G xref: PDBeChem:PCG xref: PMID:24591051 "Europe PMC" xref: PMID:24705918 "Europe PMC" xref: Reaxys:586222 "Reaxys" is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide is_a: CHEBI:61295 ! guanyl ribonucleotide 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:57746 ! 3',5'-cyclic GMP(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOOGRGPOEVQQDX-UUOKFMHZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "345.20554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "345.04743" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" xsd:string [Term] id: CHEBI:16374 name: menaquinone namespace: chebi_ontology alt_id: CHEBI:14582 alt_id: CHEBI:25184 alt_id: CHEBI:6749 def: "Any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position." [] subset: 3_STAR synonym: "a menaquinone" RELATED [UniProt] synonym: "Menaquinone" EXACT [KEGG_COMPOUND] synonym: "Menatetrenone" RELATED [KEGG_COMPOUND] synonym: "vitamin K2" RELATED [ChemIDplus] xref: CAS:11032-49-8 "ChemIDplus" xref: KEGG:C00828 xref: Wikipedia:Vitamin_K2 is_a: CHEBI:25185 ! menaquinones 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 "(C5H8)nC11H8O2" xsd:string [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 "Beilstein" xref: CAS:921-01-7 "KEGG COMPOUND" xref: DrugBank:DB03201 xref: ECMDB:ECMDB03417 xref: Gmelin:363236 "Gmelin" xref: HMDB:HMDB0003417 xref: KEGG:C00793 xref: KNApSAcK:C00007323 xref: PDBeChem:DCY xref: PMID:13761469 "Europe PMC" xref: PMID:23340406 "Europe PMC" xref: PMID:24800864 "Europe PMC" xref: Reaxys:1721407 "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: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: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 "Beilstein" xref: CAS:75-12-7 "KEGG COMPOUND" xref: Gmelin:824 "Gmelin" xref: HMDB:HMDB0001536 xref: KEGG:C00488 xref: MetaCyc:FORMAMIDE xref: PDBeChem:ARF xref: PMID:11282235 "Europe PMC" xref: PMID:11545392 "Europe PMC" xref: PMID:12115814 "Europe PMC" xref: PMID:14750843 "Europe PMC" xref: PMID:15082074 "Europe PMC" xref: PMID:17184725 "Europe PMC" xref: PMID:19334838 "Europe PMC" xref: PMID:21215846 "Europe PMC" xref: PMID:21229996 "Europe PMC" xref: PMID:21573300 "Europe PMC" xref: PMID:21647491 "Europe PMC" xref: PMID:21647492 "Europe PMC" xref: PMID:21769603 "Europe PMC" xref: PMID:21932847 "Europe PMC" xref: Reaxys:505995 "Reaxys" xref: UM-BBD_compID:c0796 "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:16412 name: lipopolysaccharide namespace: chebi_ontology alt_id: CHEBI:14520 alt_id: CHEBI:25062 alt_id: CHEBI:6494 def: "Liposaccharide natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria)." [] subset: 3_STAR synonym: "Lipopolysaccharide" EXACT [KEGG_COMPOUND] synonym: "lipopolysaccharides" RELATED [ChEBI] synonym: "LPS" RELATED [KEGG_COMPOUND] xref: KEGG:C00338 xref: PMID:15589368 "Europe PMC" xref: PMID:24186868 "Europe PMC" xref: PMID:24506665 "Europe PMC" xref: PMID:24642373 "Europe PMC" xref: PMID:24659348 "Europe PMC" is_a: CHEBI:35740 ! liposaccharide is_a: CHEBI:65212 ! polysaccharide derivative relationship: has_part CHEBI:64637 ! O-polysaccharide [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 "Beilstein" xref: CAS:72-18-4 "KEGG COMPOUND" xref: Drug_Central:4128 "DrugCentral" xref: DrugBank:DB00161 xref: Gmelin:2827 "Gmelin" xref: HMDB:HMDB0000883 xref: KEGG:C00183 xref: KEGG:D00039 xref: KNApSAcK:C00001398 xref: MetaCyc:VAL xref: PDBeChem:VAL xref: PMID:14608070 "Europe PMC" xref: PMID:17670823 "Europe PMC" xref: PMID:21706252 "Europe PMC" xref: PMID:22138982 "Europe PMC" xref: PMID:22287678 "Europe PMC" xref: PMID:22585822 "Europe PMC" xref: Reaxys:1721136 "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: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:164200 name: triclosan namespace: chebi_ontology alt_id: CHEBI:29697 alt_id: CHEBI:47700 def: "An aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes." [] subset: 3_STAR synonym: "2,4,4'-Trichloro-2'-hydroxydiphenyl ether" RELATED [ChemIDplus] synonym: "5-Chloro-2-(2,4-dichloro-phenoxy)-phenol" RELATED [ChEMBL] synonym: "5-chloro-2-(2,4-dichlorophenoxy)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "Triclosan" EXACT [KEGG_COMPOUND] synonym: "triclosan" RELATED INN [ChemIDplus] synonym: "triclosan" RELATED INN [WHO_MedNet] synonym: "triclosanum" RELATED INN [ChemIDplus] xref: Beilstein:2057142 "Beilstein" xref: CAS:3380-34-5 "ChemIDplus" xref: Drug_Central:3631 "DrugCentral" xref: DrugBank:DB08604 xref: KEGG:C12059 xref: KEGG:D06226 xref: LINCS:LSM-2929 xref: Patent:NL6401526 xref: Patent:US3506720 xref: Patent:US3629477 xref: PDBeChem:TCL xref: PMID:11175846 "Europe PMC" xref: PMID:11418506 "Europe PMC" xref: PMID:15269185 "Europe PMC" xref: PMID:17567585 "Europe PMC" xref: PMID:18837732 "Europe PMC" xref: PMID:18937596 "Europe PMC" xref: PMID:19388793 "Europe PMC" xref: PMID:21094257 "Europe PMC" xref: PMID:21166831 "Europe PMC" xref: PMID:21833630 "Europe PMC" xref: PMID:22105314 "Europe PMC" xref: PMID:22561896 "Europe PMC" xref: PMID:22746545 "Europe PMC" xref: PMID:23146048 "Europe PMC" xref: PMID:23161706 "Europe PMC" xref: PMID:23192912 "Europe PMC" xref: PMID:23282071 "Europe PMC" xref: PMID:23313217 "Europe PMC" xref: PMID:23320506 "Europe PMC" xref: PMID:23368947 "Europe PMC" xref: PMID:23435526 "Europe PMC" xref: PMID:23561013 "Europe PMC" xref: PMID:23592331 "Europe PMC" xref: PMID:23614034 "Europe PMC" xref: PMID:23648333 "Europe PMC" xref: PMID:23791346 "Europe PMC" xref: PMID:23831729 "Europe PMC" xref: PMID:23890965 "Europe PMC" xref: PMID:23927454 "Europe PMC" xref: PMID:24079913 "Europe PMC" xref: PMID:25179274 "Europe PMC" xref: PMID:28236114 "Europe PMC" xref: PMID:28339349 "Europe PMC" xref: PMID:28632490 "Europe PMC" xref: PMID:28741979 "Europe PMC" xref: PMID:29030459 "Europe PMC" xref: PMID:29067681 "Europe PMC" xref: PMID:29100157 "Europe PMC" xref: PMID:29109308 "Europe PMC" xref: PMID:29111213 "Europe PMC" xref: PMID:29111444 "Europe PMC" xref: PMID:29131715 "Europe PMC" xref: PMID:29150338 "Europe PMC" xref: PMID:29154092 "Europe PMC" xref: PMID:29172042 "Europe PMC" xref: PMID:29175687 "Europe PMC" xref: PMID:29197580 "Europe PMC" xref: PMID:29205483 "Europe PMC" xref: PMID:29214481 "Europe PMC" xref: PMID:29232866 "Europe PMC" xref: PMID:29277667 "Europe PMC" xref: PMID:29332277 "Europe PMC" xref: PMID:29340711 "Europe PMC" xref: PMID:29348637 "Europe PMC" xref: Reaxys:2057142 "Reaxys" xref: Wikipedia:Triclosan is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:33853 ! phenols is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:139512 ! EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38068 ! antimalarial relationship: has_role CHEBI:50683 ! EC 1.5.1.3 (dihydrofolate reductase) inhibitor relationship: has_role CHEBI:77853 ! persistent organic pollutant relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Cl3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XEFQLINVKFYRCS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "289.54200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.95116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" 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 "Beilstein" xref: CAS:302-72-7 "KEGG COMPOUND" xref: Drug_Central:4306 "DrugCentral" xref: Gmelin:2449 "Gmelin" xref: KEGG:C01401 xref: PMID:17439666 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: Reaxys:635807 "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: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 "ChemIDplus" xref: CAS:74-79-3 "ChemIDplus" xref: Drug_Central:1549 "DrugCentral" xref: DrugBank:DB00125 xref: ECMDB:ECMDB00517 xref: Gmelin:83283 "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 "Europe PMC" xref: PMID:11139824 "Europe PMC" xref: PMID:11300497 "Europe PMC" xref: PMID:11898853 "Europe PMC" xref: PMID:12812828 "Europe PMC" xref: PMID:15016745 "Europe PMC" xref: PMID:15465805 "Europe PMC" xref: PMID:16056256 "Europe PMC" xref: PMID:16416365 "Europe PMC" xref: PMID:17168727 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:19030957 "Europe PMC" xref: PMID:21600268 "Europe PMC" xref: PMID:21814794 "Europe PMC" xref: PMID:22179117 "Europe PMC" xref: PMID:22243793 "Europe PMC" xref: PMID:22251130 "Europe PMC" xref: PMID:22361732 "Europe PMC" xref: PMID:22425811 "Europe PMC" xref: PMID:22428068 "Europe PMC" xref: PMID:22439203 "Europe PMC" xref: PMID:22553931 "Europe PMC" xref: PMID:22619480 "Europe PMC" xref: PMID:22626826 "Europe PMC" xref: PMID:22652429 "Europe PMC" xref: PMID:22667467 "Europe PMC" xref: PMID:22709481 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:1725413 "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: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:16469 name: 17beta-estradiol namespace: chebi_ontology alt_id: CHEBI:14219 alt_id: CHEBI:23963 alt_id: CHEBI:42475 alt_id: CHEBI:4864 def: "The 17beta-isomer of estradiol." [] subset: 3_STAR synonym: "(17beta)-estra-1,3,5(10)-triene-3,17-diol" RELATED [ChemIDplus] synonym: "17beta oestradiol" RELATED [ChEBI] synonym: "17beta-estra-1,3,5(10)-triene-3,17-diol" RELATED [NIST_Chemistry_WebBook] synonym: "17beta-estradiol" EXACT [UniProt] synonym: "17beta-estradiol" EXACT [NIST_Chemistry_WebBook] synonym: "17beta-oestradiol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-Estradiol" RELATED [KEGG_COMPOUND] synonym: "cis-estradiol" RELATED [NIST_Chemistry_WebBook] synonym: "estra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC] synonym: "ESTRADIOL" RELATED [PDBeChem] synonym: "Estradiol" RELATED [KEGG_COMPOUND] synonym: "Estradiol-17beta" RELATED [KEGG_COMPOUND] xref: Beilstein:1914275 "Beilstein" xref: CAS:50-28-2 "KEGG COMPOUND" xref: Drug_Central:1057 "DrugCentral" xref: DrugBank:DB00783 xref: Gmelin:290805 "Gmelin" xref: HMDB:HMDB0000151 xref: KEGG:C00951 xref: KEGG:D00105 xref: LINCS:LSM-2421 xref: LIPID_MAPS_instance:LMST02010001 "LIPID MAPS" xref: PDBeChem:EST xref: PMID:10438974 "Europe PMC" xref: PMID:14681337 "Europe PMC" xref: PMID:23901460 "Europe PMC" xref: PMID:24449492 "Europe PMC" xref: PMID:3621671 "Europe PMC" xref: Reaxys:1914275 "Reaxys" xref: Wikipedia:Estradiol is_a: CHEBI:23965 ! estradiol is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_role CHEBI:62872 ! EC 1.2.3.1 (aldehyde oxidase) inhibitor relationship: has_role CHEBI:75771 ! mouse 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 "C18H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VOXZDWNPVJITMN-ZBRFXRBCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.38200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" xsd:string [Term] id: CHEBI:16472 name: pentan-2-one namespace: chebi_ontology alt_id: CHEBI:14748 alt_id: CHEBI:25886 alt_id: CHEBI:7978 def: "A pentanone carrying an oxo substituent at position 2." [] subset: 3_STAR synonym: "2-Pentanone" RELATED [KEGG_COMPOUND] synonym: "2-pentanone" RELATED [ChEBI] synonym: "Methyl propyl ketone" RELATED [KEGG_COMPOUND] synonym: "Pentan-2-one" EXACT [KEGG_COMPOUND] synonym: "pentan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "pentan-2-one" EXACT [UniProt] xref: AGR:IND500714276 "Europe PMC" xref: CAS:107-87-9 "ChemIDplus" xref: HMDB:HMDB0034235 xref: KEGG:C01949 xref: LIPID_MAPS_instance:LMFA12000003 "LIPID MAPS" xref: MetaCyc:PENTAN-2-ONE xref: PDBeChem:PNH xref: PMID:22364569 "Europe PMC" xref: Reaxys:506058 "Reaxys" xref: Wikipedia:Pentan-2-one is_a: CHEBI:25892 ! pentanone is_a: CHEBI:51867 ! methyl ketone 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 "C5H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNLICIUVMPYHGG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.13230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC(C)=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 "NIST Chemistry WebBook" xref: DrugBank:DB00435 xref: Gmelin:451 "Gmelin" xref: KEGG:C00533 xref: KEGG:D00074 xref: MolBase:943 xref: PDBeChem:NO xref: Reaxys:3587257 "Reaxys" xref: Wikipedia:Nitric_oxide is_a: CHEBI:26523 ! reactive oxygen species 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 "Beilstein" xref: CAS:91-20-3 "ChemIDplus" xref: Gmelin:3347 "Gmelin" xref: HMDB:HMDB0029751 xref: KEGG:C00829 xref: KNApSAcK:C00001259 xref: MetaCyc:NAPHTHALENE xref: PDBeChem:NPY xref: PMID:10814889 "Europe PMC" xref: PMID:11202734 "Europe PMC" xref: PMID:16220979 "Europe PMC" xref: PMID:16699520 "Europe PMC" xref: PMID:17850896 "Europe PMC" xref: PMID:26875834 "Europe PMC" xref: PMID:26895256 "Europe PMC" xref: PMID:27439360 "Europe PMC" xref: PPDB:1312 xref: Reaxys:1421310 "Reaxys" xref: UM-BBD_compID:c0333 "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:16494 name: lipoic acid namespace: chebi_ontology alt_id: CHEBI:146958 alt_id: CHEBI:25058 alt_id: CHEBI:6492 def: "A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position." [] subset: 3_STAR synonym: "1,2-dithiolane-3-pentanoic acid" RELATED [ChEBI] synonym: "1,2-dithiolane-3-valeric acid" RELATED [ChEBI] synonym: "5-(1,2-dithiolan-3-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5-(1,2-dithiolan-3-yl)valeric acid" RELATED [ChEBI] synonym: "5-(dithiolan-3-yl)valeric acid" RELATED [ChEBI] synonym: "5-[3-(1,2-dithiolanyl)]pentanoic acid" RELATED [ChEBI] synonym: "6,8-thioctic acid" RELATED [ChEBI] synonym: "6,8-thiotic acid" RELATED [ChEBI] synonym: "6-thioctic acid" RELATED [ChEBI] synonym: "6-thiotic acid" RELATED [ChEBI] synonym: "Acetate-replacing factor" RELATED [ChemIDplus] synonym: "alpha-Lipoic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-lipoic acid" RELATED [ChEBI] synonym: "alpha-lipoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Liponsaeure" RELATED [ChemIDplus] synonym: "Biletan" RELATED [ChemIDplus] synonym: "Lipoic acid" EXACT [KEGG_COMPOUND] synonym: "liponic acid" RELATED [ChEBI] synonym: "Thioctansaeure" RELATED [ChEBI] synonym: "Thioctic acid" RELATED [KEGG_COMPOUND] synonym: "Thioctsaeure" RELATED [ChEBI] synonym: "Thioktsaeure" RELATED [ChEBI] xref: Beilstein:122410 "Beilstein" xref: Beilstein:81853 "Beilstein" xref: CAS:62-46-4 "NIST Chemistry WebBook" xref: Drug_Central:4732 "DrugCentral" xref: DrugBank:DB00166 xref: ECMDB:ECMDB01451 xref: Gmelin:720915 "Gmelin" xref: KEGG:C00725 xref: KEGG:D00086 xref: PMID:7519986 "Europe PMC" xref: PMID:7548757 "Europe PMC" xref: Reaxys:81853 "Reaxys" xref: Wikipedia:Lipoic_acid xref: YMDB:YMDB00334 is_a: CHEBI:39192 ! dithiolanes is_a: CHEBI:48847 ! heterocyclic fatty acid is_a: CHEBI:59643 ! thia fatty acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:30313 ! lipoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGBQKNBQESQNJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.32756" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.04352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCCC1CCSS1" xsd:string [Term] id: CHEBI:16503 name: selane namespace: chebi_ontology alt_id: CHEBI:24638 alt_id: CHEBI:47675 alt_id: CHEBI:9089 subset: 3_STAR synonym: "[SeH2]" RELATED [IUPAC] synonym: "dihydridoselenium" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen selenide" EXACT IUPAC_NAME [IUPAC] synonym: "H2Se" RELATED [IUPAC] synonym: "Hydrogen selenide" RELATED [KEGG_COMPOUND] synonym: "hydrogen selenide" EXACT IUPAC_NAME [IUPAC] synonym: "hydroselenic acid" RELATED [UM-BBD] synonym: "selane" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-07-5 "NIST Chemistry WebBook" xref: KEGG:C01528 xref: UM-BBD_compID:c0745 "UM-BBD" is_a: CHEBI:36903 ! selenium hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29317 ! selanide relationship: is_conjugate_base_of CHEBI:30485 ! selenonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2Se/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SPVXKVOXSXTJOY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.97588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.93217" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Se][H]" xsd:string [Term] id: CHEBI:16510 name: 3-hydroxypropionate namespace: chebi_ontology alt_id: CHEBI:11836 alt_id: CHEBI:20079 def: "A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid." [] subset: 3_STAR synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "3-hydroxypropanoate" RELATED [UniProt] synonym: "3-Hydroxypropionate" EXACT [KEGG_COMPOUND] synonym: "beta-hydroxypropionate" RELATED [ChEBI] xref: Beilstein:3903725 "Beilstein" xref: Gmelin:324424 "Gmelin" xref: KEGG:C01013 xref: Reaxys:3903725 "Reaxys" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:33404 ! 3-hydroxypropionic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ALRHLSYJTWAHJZ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCC([O-])=O" xsd:string [Term] id: CHEBI:16526 name: carbon dioxide namespace: chebi_ontology alt_id: CHEBI:13282 alt_id: CHEBI:13283 alt_id: CHEBI:13284 alt_id: CHEBI:13285 alt_id: CHEBI:23011 alt_id: CHEBI:3283 alt_id: CHEBI:48829 def: "A one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food." [] subset: 3_STAR synonym: "[CO2]" RELATED [MolBase] synonym: "CARBON DIOXIDE" EXACT [PDBeChem] synonym: "Carbon dioxide" EXACT [KEGG_COMPOUND] synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "carbonic anhydride" RELATED [UM-BBD] synonym: "CO2" RELATED [UniProt] synonym: "CO2" RELATED [KEGG_COMPOUND] synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "E 290" RELATED [ChEBI] synonym: "E-290" RELATED [ChEBI] synonym: "E290" RELATED [ChEBI] synonym: "methanedione" EXACT IUPAC_NAME [IUPAC] synonym: "R-744" RELATED [ChEBI] xref: Beilstein:1900390 "Beilstein" xref: CAS:124-38-9 "KEGG COMPOUND" xref: Drug_Central:4256 "DrugCentral" xref: Gmelin:989 "Gmelin" xref: HMDB:HMDB0001967 xref: KEGG:C00011 xref: KEGG:D00004 xref: MetaCyc:CARBON-DIOXIDE xref: MolBase:752 xref: PDBeChem:CO2 xref: PMID:10826146 "Europe PMC" xref: PMID:11094503 "Europe PMC" xref: PMID:11584085 "Europe PMC" xref: PMID:11802652 "Europe PMC" xref: PMID:14639145 "Europe PMC" xref: PMID:15050588 "Europe PMC" xref: PMID:16591971 "Europe PMC" xref: PMID:16656478 "Europe PMC" xref: PMID:16659660 "Europe PMC" xref: PMID:17190796 "Europe PMC" xref: PMID:17448243 "Europe PMC" xref: PMID:17878298 "Europe PMC" xref: PMID:17884085 "Europe PMC" xref: PMID:19043767 "Europe PMC" xref: PMID:19259576 "Europe PMC" xref: PMID:19854893 "Europe PMC" xref: PMID:23384758 "Europe PMC" xref: PMID:23828359 "Europe PMC" xref: PMID:24258718 "Europe PMC" xref: PMID:8482095 "Europe PMC" xref: PMID:8818713 "Europe PMC" xref: PMID:8869828 "Europe PMC" xref: PMID:9611769 "Europe PMC" xref: PMID:9730350 "Europe PMC" xref: PPDB:119 xref: Reaxys:1900390 "Reaxys" xref: UM-BBD_compID:c0131 "UM-BBD" xref: Wikipedia:Carbon_dioxide is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:23014 ! carbon oxide is_a: CHEBI:64708 ! one-carbon compound is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38867 ! anaesthetic relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:48706 ! antagonist 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: has_role CHEBI:77974 ! food packaging gas relationship: has_role CHEBI:78017 ! food propellant relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CO2/c2-1-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CURLTUGMZLYLDI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C=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: "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:16548 name: chlordecone namespace: chebi_ontology alt_id: CHEBI:13968 alt_id: CHEBI:23110 alt_id: CHEBI:3609 def: "An organochlorine compound with insecticidal activity." [] subset: 3_STAR synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [IUPAC] synonym: "Chlordecone" EXACT [KEGG_COMPOUND] synonym: "chlordecone" EXACT [UniProt] synonym: "decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one" RELATED [ChemIDplus] synonym: "GC 1189" RELATED [ChemIDplus] synonym: "Kepone" RELATED [KEGG_COMPOUND] synonym: "perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [ChemIDplus] xref: AGR:IND44714295 "Europe PMC" xref: Beilstein:1894593 "Beilstein" xref: CAS:143-50-0 "KEGG COMPOUND" xref: HMDB:HMDB0059603 xref: KEGG:C01792 xref: LINCS:LSM-36918 xref: Patent:US2616825 xref: Patent:US2616928 xref: PMID:19167793 "Europe PMC" xref: PMID:20566993 "Europe PMC" xref: PMID:21852857 "Europe PMC" xref: PMID:22683396 "Europe PMC" xref: PMID:23706897 "Europe PMC" xref: PMID:23827360 "Europe PMC" xref: PMID:24401561 "Europe PMC" xref: PPDB:1293 xref: Reaxys:1894593 "Reaxys" xref: Wikipedia:Kepone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:3992 ! cyclic ketone relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:77853 ! persistent organic pollutant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10Cl10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LHHGDZSESBACKH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "490.63340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "485.68344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" xsd:string [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 "Beilstein" xref: CAS:99-20-7 "NIST Chemistry WebBook" xref: Gmelin:2145829 "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 "Europe PMC" xref: Reaxys:1292766 "Reaxys" xref: Wikipedia:Trehalose is_a: CHEBI:27082 ! trehalose 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:16555 name: ethanethioic S-acid namespace: chebi_ontology alt_id: CHEBI:9547 def: "A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom." [] subset: 3_STAR synonym: "acetyl mercaptan" RELATED [NIST_Chemistry_WebBook] synonym: "CH3COSH" RELATED [NIST_Chemistry_WebBook] synonym: "ethanethioic S-acid" EXACT IUPAC_NAME [IUPAC] synonym: "Thioacetic acid" RELATED [KEGG_COMPOUND] synonym: "thioacetic S-acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:773684 "Beilstein" xref: CAS:507-09-5 "KEGG COMPOUND" xref: Gmelin:49262 "Gmelin" xref: KEGG:C01857 xref: PMID:23298036 "Europe PMC" xref: Reaxys:773684 "Reaxys" is_a: CHEBI:26952 ! thioacetic acid relationship: is_tautomer_of CHEBI:46800 ! ethanethioic O-acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUYAAUVXQSMXQP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.11856" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.99829" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(S)=O" xsd:string [Term] id: CHEBI:16573 name: carbonyl sulfide namespace: chebi_ontology alt_id: CHEBI:13943 alt_id: CHEBI:23021 alt_id: CHEBI:3402 def: "A one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds." [] subset: 3_STAR synonym: "C(O)S" RELATED [IUPAC] synonym: "carbon oxide sulfide" RELATED [ChEBI] synonym: "Carbonyl sulfide" EXACT [KEGG_COMPOUND] synonym: "carbonyl sulfide" EXACT [UniProt] synonym: "carbonyl sulfide" EXACT IUPAC_NAME [IUPAC] synonym: "carbonyl sulphide" RELATED [ChEBI] synonym: "O=C=S" RELATED [ChEBI] synonym: "oxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC] xref: CAS:463-58-1 "KEGG COMPOUND" xref: KEGG:C07331 xref: Reaxys:1697284 "Reaxys" xref: UM-BBD_compID:c0562 "UM-BBD" xref: Wikipedia:Carbonyl_sulfide is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:64708 ! one-carbon compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "COS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/COS/c2-1-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JJWKPURADFRFRB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.07610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.96699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C=S" xsd:string [Term] id: CHEBI:16579 name: anisole namespace: chebi_ontology alt_id: CHEBI:13835 alt_id: CHEBI:22564 alt_id: CHEBI:2736 def: "A monomethoxybenzene that is benzene substituted by a methoxy group." [] subset: 3_STAR synonym: "Anisol" RELATED [NIST_Chemistry_WebBook] synonym: "Anisole" EXACT [KEGG_COMPOUND] synonym: "anisole" EXACT [UniProt] synonym: "anisole" EXACT IUPAC_NAME [IUPAC] synonym: "Methoxybenzene" RELATED [KEGG_COMPOUND] synonym: "Methyl phenyl ether" RELATED [KEGG_COMPOUND] synonym: "Phenol methyl ether" RELATED [KEGG_COMPOUND] xref: Beilstein:506892 "Beilstein" xref: CAS:100-66-3 "KEGG COMPOUND" xref: Gmelin:2964 "Gmelin" xref: HMDB:HMDB0033895 xref: KEGG:C01403 xref: MetaCyc:CPD-395 xref: PMID:11944828 "Europe PMC" xref: PMID:24814399 "Europe PMC" xref: Reaxys:506892 "Reaxys" xref: Wikipedia:Anisole is_a: CHEBI:25235 ! monomethoxybenzene 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 "C7H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RDOXTESZEPMUJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.13782" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1" xsd:string [Term] id: CHEBI:16598 name: DDE namespace: chebi_ontology alt_id: CHEBI:11130 alt_id: CHEBI:18851 alt_id: CHEBI:474 def: "A chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2." [] subset: 3_STAR synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [KEGG_COMPOUND] synonym: "1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [ChEBI] synonym: "1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [KEGG_COMPOUND] synonym: "1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [UniProt] synonym: "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-DDE" RELATED [ChemIDplus] synonym: "DDE" EXACT [KEGG_COMPOUND] synonym: "p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene" RELATED [ChemIDplus] synonym: "p,p'-DDE" RELATED [ChemIDplus] xref: CAS:72-55-9 "ChemIDplus" xref: KEGG:C04596 xref: PMID:11513126 "Europe PMC" xref: PMID:15710169 "Europe PMC" xref: PMID:24328540 "Europe PMC" xref: Reaxys:1913355 "Reaxys" xref: UM-BBD_compID:c0406 "UM-BBD" xref: Wikipedia:Dichlorodiphenyldichloroethylene is_a: CHEBI:23155 ! chlorophenylethylene is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:77853 ! persistent organic pollutant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H8Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCNVFOCBFJOQAL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "318.02412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "315.93801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:16602 name: trichloroethene namespace: chebi_ontology alt_id: CHEBI:15257 alt_id: CHEBI:27099 alt_id: CHEBI:9686 def: "A member of the class of chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2." [] subset: 3_STAR synonym: "1,1,2-trichloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1-dichloro-2-chloroethylene" RELATED [ChemIDplus] synonym: "acetylene trichloride" RELATED [UM-BBD] synonym: "ethinyl trichloride" RELATED [UM-BBD] synonym: "ethylene trichloride" RELATED [UM-BBD] synonym: "Narcogen" RELATED [NIST_Chemistry_WebBook] synonym: "TCE" RELATED [KEGG_COMPOUND] synonym: "trichlor" RELATED [ChEBI] synonym: "Trichloraethen" RELATED [ChEBI] synonym: "Trichloraethylen" RELATED [ChEBI] synonym: "trichloraethylenum pro narcosi" RELATED [ChEBI] synonym: "trichlorethylene" RELATED [ChEBI] synonym: "Trichloroethene" EXACT [KEGG_COMPOUND] synonym: "trichloroethene" EXACT [UniProt] synonym: "Trichloroethylene" RELATED [KEGG_COMPOUND] synonym: "trichloroethylene" RELATED [ChEBI] synonym: "trichloroethylenum" RELATED [ChemIDplus] synonym: "triciene" RELATED [UM-BBD] xref: Beilstein:1736782 "ChemIDplus" xref: CAS:79-01-6 "ChemIDplus" xref: Drug_Central:3628 "DrugCentral" xref: Gmelin:184631 "Gmelin" xref: HMDB:HMDB0029593 xref: KEGG:C06790 xref: LINCS:LSM-37096 xref: PMID:11280697 "Europe PMC" xref: PMID:14780843 "Europe PMC" xref: PMID:24517489 "Europe PMC" xref: Reaxys:1736782 "Reaxys" xref: UM-BBD_compID:c0009 "UM-BBD" xref: Wikipedia:Trichloroethylene is_a: CHEBI:23142 ! chloroethenes relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:75771 ! mouse metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HCl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSTXAVWGXDQKEL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.38744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.91438" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC=C(Cl)Cl" 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 "KEGG COMPOUND" xref: HMDB:HMDB0031652 xref: KEGG:C02001 xref: MetaCyc:ALLYL-ALCOHOL xref: PMID:18383315 "Europe PMC" xref: PMID:24594943 "Europe PMC" xref: PPDB:2698 xref: Reaxys:605307 "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: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 "KEGG COMPOUND" xref: HMDB:HMDB0003213 xref: KEGG:C00492 xref: KEGG:G00249 xref: KNApSAcK:C00001145 xref: MetaCyc:CPD-1099 xref: PDBeChem:RAF xref: PMID:23317449 "Europe PMC" xref: PMID:23879777 "Europe PMC" xref: PMID:23882273 "Europe PMC" xref: PMID:24001862 "Europe PMC" xref: PMID:24354450 "Europe PMC" xref: PMID:24360500 "Europe PMC" xref: Reaxys:99543 "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: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: "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 is_a: FOODON:03420152 ! carbohydrate extract, concentrate, or isolate [Term] id: CHEBI:16648 name: dialkyl phosphate namespace: chebi_ontology alt_id: CHEBI:14137 alt_id: CHEBI:23664 alt_id: CHEBI:4486 subset: 3_STAR synonym: "dialkyl phosphates" RELATED [ChEBI] is_a: CHEBI:22324 ! alkyl phosphate relationship: is_conjugate_acid_of CHEBI:138518 ! dialkyl phosphate(1-) [Term] id: CHEBI:16651 name: (S)-lactate namespace: chebi_ontology alt_id: CHEBI:11065 alt_id: CHEBI:12411 alt_id: CHEBI:18783 def: "An optically active form of lactate having (S)-configuration." [] subset: 3_STAR synonym: "(+)-lactate" RELATED [ChEBI] synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-lactate" EXACT [UniProt] synonym: "L(+)-lactate" RELATED [ChEBI] synonym: "L-(+)-lactate" RELATED [ChEBI] synonym: "L-lactate" RELATED [UM-BBD] xref: Beilstein:4655977 "Beilstein" xref: Gmelin:324523 "Gmelin" xref: KEGG:C00186 xref: MetaCyc:L-LACTATE xref: Reaxys:4655977 "Reaxys" xref: UM-BBD_compID:c0152 "UM-BBD" is_a: CHEBI:24996 ! lactate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:422 ! (S)-lactic acid relationship: is_enantiomer_of CHEBI:16004 ! (R)-lactate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-REOHCLBHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](O)C([O-])=O" xsd:string [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:33839 ! macromolecule 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:16688 name: ecdysone namespace: chebi_ontology alt_id: CHEBI:14205 alt_id: CHEBI:23889 alt_id: CHEBI:4741 def: "A 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone." [] subset: 3_STAR synonym: "(22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one" RELATED [IUPAC] synonym: "(22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one" RELATED [ChEBI] synonym: "(2beta,3beta,5beta,22R)-2,3,14,22,25-pentahydroxycholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "Ecdysone" EXACT [KEGG_COMPOUND] synonym: "ecdysone" EXACT [UniProt] xref: CAS:3604-87-3 "KEGG COMPOUND" xref: KEGG:C00477 xref: KNApSAcK:C00003651 xref: LIPID_MAPS_instance:LMST01010210 "LIPID MAPS" xref: PMID:19342482 "Europe PMC" xref: PMID:22310011 "Europe PMC" xref: PMID:22828514 "Europe PMC" xref: PMID:23017214 "Europe PMC" xref: PMID:23072462 "Europe PMC" xref: Reaxys:2422986 "Reaxys" xref: Wikipedia:Ecdysone is_a: CHEBI:23897 ! ecdysteroid is_a: CHEBI:35348 ! 3beta-sterol is_a: CHEBI:36859 ! 2beta-hydroxy steroid is_a: CHEBI:36861 ! 14alpha-hydroxy steroid is_a: CHEBI:36863 ! 22-hydroxy steroid is_a: CHEBI:36864 ! 25-hydroxy steroid is_a: CHEBI:36883 ! 6-oxo steroid relationship: has_parent_hydride CHEBI:35517 ! 5beta-cholestane relationship: has_role CHEBI:71212 ! prohormone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H44O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UPEZCKBFRMILAV-JMZLNJERSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.63466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "464.31379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" xsd:string [Term] id: CHEBI:16698 name: cyanamide namespace: chebi_ontology alt_id: CHEBI:14036 alt_id: CHEBI:23418 alt_id: CHEBI:3967 alt_id: CHEBI:41585 def: "A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group." [] subset: 3_STAR synonym: "amidocyanogen" RELATED [ChEBI] synonym: "carbamonitrile" RELATED [ChEBI] synonym: "Carbodiimide" RELATED [KEGG_COMPOUND] synonym: "CYANAMIDE" EXACT [PDBeChem] synonym: "Cyanamide" EXACT [KEGG_COMPOUND] synonym: "cyanamide" EXACT [UniProt] synonym: "cyanamide" EXACT IUPAC_NAME [IUPAC] synonym: "cyanoamine" RELATED [ChEBI] synonym: "H2N-C#N" RELATED [ChEBI] synonym: "NH2CN" RELATED [ChEBI] xref: CAS:420-04-2 "ChemIDplus" xref: DrugBank:DB02679 xref: Gmelin:784 "Gmelin" xref: KEGG:C01566 xref: KEGG:D00123 xref: PDBeChem:CNN xref: PMID:15991038 "Europe PMC" xref: PMID:17989515 "Europe PMC" xref: PMID:24429000 "Europe PMC" xref: PMID:24709147 "Europe PMC" xref: PPDB:184 xref: Reaxys:1732569 "Reaxys" xref: UM-BBD_compID:c0597 "UM-BBD" xref: Wikipedia:Cyanamide is_a: CHEBI:18379 ! nitrile is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:35487 ! EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor relationship: is_conjugate_acid_of CHEBI:64302 ! cyanamide(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2N2/c2-1-3/h2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XZMCDFZZKTWFGF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.04000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "42.02180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC#N" 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 "Beilstein" xref: CAS:73-24-5 "ChemIDplus" xref: Drug_Central:89 "DrugCentral" xref: DrugBank:DB00173 xref: Gmelin:3903 "Gmelin" xref: HMDB:HMDB0000034 xref: KEGG:C00147 xref: KEGG:D00034 xref: KNApSAcK:C00001490 xref: MetaCyc:ADENINE xref: PDBeChem:ADE xref: PMID:11985597 "Europe PMC" xref: PMID:12829005 "Europe PMC" xref: PMID:12951489 "Europe PMC" xref: PMID:15063338 "Europe PMC" xref: PMID:15715490 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:608603 "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:167099 name: benzo[d]isothiazol-3-one namespace: chebi_ontology def: "An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion." [] subset: 3_STAR synonym: "1,2-Benzisothiazol-3(2H)-one" RELATED [ChemIDplus] synonym: "1,2-benzisothiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "1,2-Benzisothiazolin-3-one" RELATED [ChEBI] synonym: "1,2-Benzisothiazoline-3-one" RELATED [ChemIDplus] synonym: "2,3-dihydro-3-oxo-1,2-benzisothiazole" RELATED [ChEBI] synonym: "benzisothiazolone" RELATED [ChEBI] synonym: "BIT" RELATED [ChEBI] synonym: "IPX" RELATED [ChemIDplus] xref: Beilstein:119510 "Beilstein" xref: CAS:2634-33-5 "ChemIDplus" xref: HMDB:HMDB0034413 xref: PMID:10201825 "Europe PMC" xref: PMID:10604041 "Europe PMC" xref: PMID:17988285 "Europe PMC" xref: PMID:21903403 "Europe PMC" xref: PMID:23429043 "Europe PMC" xref: PMID:6446435 "Europe PMC" xref: PMID:8833462 "Europe PMC" xref: PMID:9046655 "Europe PMC" xref: PMID:9231500 "Europe PMC" xref: PPDB:1361 xref: Reaxys:119510 "Reaxys" xref: Wikipedia:Benzisothiazolinone is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMSMPAJRVJJAGA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.18600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.00918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]sc2ccccc12" xsd:string [Term] id: CHEBI:16714 name: codeine namespace: chebi_ontology alt_id: CHEBI:14006 alt_id: CHEBI:23348 alt_id: CHEBI:3803 def: "A morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties." [] subset: 3_STAR synonym: "(-)-Codeine" RELATED [HMDB] synonym: "(1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0(1,13).0(5,17).0(7,18)]octadeca-7(18),8,10,15-tetraen-14-ol" RELATED [HMDB] synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" RELATED [KEGG_COMPOUND] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol" EXACT IUPAC_NAME [IUPAC] synonym: "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol" RELATED [NIST_Chemistry_WebBook] synonym: "Codein" RELATED [ChEBI] synonym: "codeina" RELATED INN [ChEBI] synonym: "Codeine" EXACT [KEGG_COMPOUND] synonym: "codeine" RELATED INN [ChEBI] synonym: "codeine anhydrous" RELATED [DrugBank] synonym: "Codicept" RELATED BRAND_NAME [DrugBank] synonym: "Coducept" RELATED BRAND_NAME [DrugBank] synonym: "l-codeine" RELATED [ChemIDplus] synonym: "methylmorphine" RELATED [ChemIDplus] synonym: "morphine 3-methyl ether" RELATED [ChemIDplus] synonym: "morphine monomethyl ether" RELATED [ChemIDplus] synonym: "morphine-3-methyl ether" RELATED [ChemIDplus] synonym: "O(3)-methylmorphine" RELATED [ChemIDplus] xref: Beilstein:5303198 "Beilstein" xref: Beilstein:5768734 "Beilstein" xref: Beilstein:94996 "Beilstein" xref: CAS:76-57-3 "ChemIDplus" xref: Drug_Central:725 "DrugCentral" xref: DrugBank:DB00318 xref: Gmelin:232454 "Gmelin" xref: KEGG:C06174 xref: KNApSAcK:C00001837 xref: PMID:2215478 "Europe PMC" xref: PMID:23507688 "Europe PMC" xref: PMID:24069665 "Europe PMC" xref: PMID:24176887 "Europe PMC" xref: PMID:24324229 "Europe PMC" xref: PMID:24396053 "Europe PMC" xref: PMID:24458010 "Europe PMC" xref: PMID:24491926 "Europe PMC" xref: PMID:24517264 "Europe PMC" xref: PMID:9776433 "Europe PMC" xref: Reaxys:94996 "Reaxys" xref: Wikipedia:Codeine is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound relationship: has_functional_parent CHEBI:17303 ! morphine relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:51177 ! antitussive relationship: has_role CHEBI:60606 ! opioid receptor agonist relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_base_of CHEBI:57871 ! codeine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H21NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OROGSEYTTFOCAN-DNJOTXNNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.36420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.15214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" 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 "Beilstein" xref: CAS:71-43-2 "KEGG COMPOUND" xref: Gmelin:1671 "Gmelin" xref: HMDB:HMDB0001505 xref: KEGG:C01407 xref: PDBeChem:BNZ xref: PMID:11684179 "Europe PMC" xref: PMID:11993966 "Europe PMC" xref: PMID:12857942 "Europe PMC" xref: PMID:14677922 "Europe PMC" xref: PMID:15468289 "Europe PMC" xref: PMID:15935818 "Europe PMC" xref: PMID:16161967 "Europe PMC" xref: PMID:17373369 "Europe PMC" xref: PMID:18072742 "Europe PMC" xref: PMID:18407866 "Europe PMC" xref: PMID:18409691 "Europe PMC" xref: PMID:18836923 "Europe PMC" xref: PMID:19228219 "Europe PMC" xref: PMID:21325737 "Europe PMC" xref: PMID:23088855 "Europe PMC" xref: PMID:23222815 "Europe PMC" xref: PMID:23534829 "Europe PMC" xref: PMID:6353911 "Europe PMC" xref: PMID:8124204 "Europe PMC" xref: Reaxys:969212 "Reaxys" xref: UM-BBD_compID:c0142 "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: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:16738 name: 2,4-dichlorophenol namespace: chebi_ontology alt_id: CHEBI:11440 alt_id: CHEBI:19350 alt_id: CHEBI:909 def: "A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4." [] subset: 3_STAR synonym: "2,4-Dichlorophenol" EXACT [KEGG_COMPOUND] synonym: "2,4-dichlorophenol" EXACT IUPAC_NAME [IUPAC] synonym: "2,4-dichlorophenol" EXACT [UniProt] xref: Beilstein:742467 "Beilstein" xref: CAS:120-83-2 "KEGG COMPOUND" xref: Gmelin:261170 "Gmelin" xref: HMDB:HMDB0004811 xref: KEGG:C02625 xref: MetaCyc:24-DICHLOROPHENOL xref: PMID:10633543 "Europe PMC" xref: Reaxys:742467 "Reaxys" xref: UM-BBD_compID:c0289 "UM-BBD" xref: Wikipedia:2\,4-Dichlorophenol is_a: CHEBI:23702 ! dichlorophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Cl2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HFZWRUODUSTPEG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "163.00076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "161.96392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(Cl)cc1Cl" 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 "Beilstein" xref: CAS:61-54-1 "KEGG COMPOUND" xref: DrugBank:DB08653 xref: Gmelin:603448 "Gmelin" xref: HMDB:HMDB0000303 xref: KEGG:C00398 xref: KNApSAcK:C00001434 xref: MetaCyc:TRYPTAMINE xref: PDBeChem:TSS xref: PMID:16126914 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24345948 "Europe PMC" xref: PMID:24558969 "Europe PMC" xref: Reaxys:125513 "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: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 "Beilstein" xref: CAS:59-51-8 "KEGG COMPOUND" xref: Gmelin:3117 "Gmelin" xref: KEGG:C01733 xref: KEGG:D04983 xref: PMID:16702333 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: PMID:2543976 "Europe PMC" xref: Reaxys:636185 "Reaxys" xref: UM-BBD_compID:c0094 "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:16827 name: corticosterone namespace: chebi_ontology alt_id: CHEBI:14022 alt_id: CHEBI:19131 alt_id: CHEBI:3891 alt_id: CHEBI:41361 alt_id: CHEBI:57911 def: "A 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands." [] subset: 3_STAR synonym: "(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "11beta,21-Dihydroxy-4-pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "11beta,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "11beta,21-dihydroxyprogesterone" RELATED [NIST_Chemistry_WebBook] synonym: "17-deoxycortisol" RELATED [ChemIDplus] synonym: "CORTICOSTERONE" EXACT [PDBeChem] synonym: "Corticosterone" EXACT [KEGG_COMPOUND] synonym: "corticosterone" EXACT [UniProt] synonym: "Kendall's compound B" RELATED [KEGG_COMPOUND] synonym: "Reichstein's substance H" RELATED [KEGG_COMPOUND] xref: Beilstein:2339601 "ChemIDplus" xref: CAS:50-22-6 "ChemIDplus" xref: HMDB:HMDB0001547 xref: KEGG:C02140 xref: LINCS:LSM-5814 xref: LIPID_MAPS_instance:LMST02030186 "LIPID MAPS" xref: MetaCyc:CORTICOSTERONE xref: PDBeChem:C0R xref: PMID:10438974 "Europe PMC" xref: PMID:11448093 "Europe PMC" xref: PMID:16817814 "Europe PMC" xref: PMID:24446162 "Europe PMC" xref: Wikipedia:Corticosterone is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid is_a: CHEBI:61313 ! C21-steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:75771 ! mouse 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 "C21H30O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OMFXVFTZEKFJBZ-HJTSIMOOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "346.46050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "346.21441" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO" 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 "Beilstein" xref: CAS:74-89-5 "KEGG COMPOUND" xref: DrugBank:DB01828 xref: Gmelin:145 "Gmelin" xref: HMDB:HMDB0000164 xref: KEGG:C00218 xref: MetaCyc:METHYLAMINE xref: PDBeChem:NC xref: PDBeChem:NME xref: PMID:11580915 "Europe PMC" xref: PMID:11991665 "Europe PMC" xref: PMID:18312416 "Europe PMC" xref: Reaxys:741851 "Reaxys" xref: UM-BBD_compID:c0137 "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:16836 name: 4-nitrophenol namespace: chebi_ontology alt_id: CHEBI:12034 alt_id: CHEBI:1913 alt_id: CHEBI:20457 alt_id: CHEBI:44390 def: "A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group." [] subset: 3_STAR synonym: "4-Hydroxynitrobenzene" RELATED [KEGG_COMPOUND] synonym: "4-Nitrophenol" EXACT [KEGG_COMPOUND] synonym: "4-nitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "Niphen" RELATED [KEGG_COMPOUND] synonym: "p-hydroxynitrobenzene" RELATED [ChemIDplus] synonym: "P-NITROPHENOL" RELATED [PDBeChem] synonym: "p-Nitrophenol" RELATED [KEGG_COMPOUND] synonym: "paranitrophenol" RELATED [ChemIDplus] synonym: "PNP" RELATED [KEGG_COMPOUND] xref: Beilstein:1281877 "Beilstein" xref: CAS:100-02-7 "KEGG COMPOUND" xref: DrugBank:DB04417 xref: Gmelin:3311 "Gmelin" xref: HMDB:HMDB0001232 xref: KEGG:C00870 xref: MetaCyc:P-NITROPHENOL xref: PDBeChem:NPO xref: PMID:19365648 "Europe PMC" xref: Reaxys:1281877 "Reaxys" xref: UM-BBD_compID:c0086 "UM-BBD" xref: Wikipedia:4-Nitrophenol is_a: CHEBI:88306 ! 4-nitrophenols relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:57917 ! 4-nitrophenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTJIUGUIPKRLHP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "139.10880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "139.02694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)[N+]([O-])=O" 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 "Beilstein" xref: CAS:24280-93-1 "ChemIDplus" xref: Drug_Central:1860 "DrugCentral" xref: DrugBank:DB01024 xref: KEGG:D05096 xref: Patent:US4753935 xref: PDBeChem:MOA xref: PMID:11272311 "Europe PMC" xref: PMID:15470161 "Europe PMC" xref: PMID:16629948 "Europe PMC" xref: PMID:16640327 "Europe PMC" xref: PMID:17482154 "Europe PMC" xref: PMID:17498396 "Europe PMC" xref: PMID:18194117 "Europe PMC" xref: PMID:18611107 "Europe PMC" xref: PMID:18996104 "Europe PMC" xref: PMID:19689217 "Europe PMC" xref: Reaxys:318158 "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:25442 ! mycotoxin relationship: has_role CHEBI:33281 ! antimicrobial agent 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 "Beilstein" xref: CAS:50-00-0 "ChemIDplus" xref: Drug_Central:3244 "DrugCentral" xref: DrugBank:DB03843 xref: Gmelin:445 "Gmelin" xref: HMDB:HMDB0001426 xref: KEGG:C00067 xref: KEGG:D00017 xref: PDBeChem:FLH xref: PDBeChem:FOR xref: PMID:110589 "Europe PMC" xref: PMID:12686735 "Europe PMC" xref: PMID:15091529 "Europe PMC" xref: PMID:16423181 "Europe PMC" xref: PMID:17618393 "Europe PMC" xref: PMID:18837732 "Europe PMC" xref: PMID:25042713 "Europe PMC" xref: PMID:7381846 "ChEMBL" xref: PMID:7548723 "Europe PMC" xref: PMID:7689168 "Europe PMC" xref: PMID:7896413 "Europe PMC" xref: PMID:9686972 "Europe PMC" xref: PPDB:359 xref: Reaxys:1209228 "Reaxys" xref: UM-BBD_compID:c0122 "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 "Beilstein" xref: CAS:923-27-3 "KEGG COMPOUND" xref: DrugBank:DB03252 xref: Gmelin:1926332 "Gmelin" xref: HMDB:HMDB0003405 xref: KEGG:C00739 xref: MetaCyc:CPD-219 xref: PDBeChem:DLY xref: PMID:10571145 "Europe PMC" xref: PMID:10930630 "Europe PMC" xref: PMID:125972 "Europe PMC" xref: PMID:15561717 "Europe PMC" xref: PMID:15914930 "Europe PMC" xref: PMID:16595662 "Europe PMC" xref: PMID:17259313 "Europe PMC" xref: PMID:22569959 "Europe PMC" xref: PMID:23023754 "Europe PMC" xref: PMID:23090865 "Europe PMC" xref: PMID:2435906 "Europe PMC" xref: PMID:2493343 "Europe PMC" xref: PMID:2503300 "Europe PMC" xref: PMID:2510957 "Europe PMC" xref: PMID:4359655 "Europe PMC" xref: PMID:4391118 "Europe PMC" xref: PMID:4710063 "Europe PMC" xref: PMID:5128165 "Europe PMC" xref: PMID:6448848 "Europe PMC" xref: PMID:7563967 "Europe PMC" xref: PMID:77880 "Europe PMC" xref: PMID:8063049 "Europe PMC" xref: PMID:8234494 "Europe PMC" xref: PMID:8405749 "Europe PMC" xref: PMID:9163947 "Europe PMC" xref: PMID:9430472 "Europe PMC" xref: Reaxys:1722530 "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 "ChemIDplus" xref: Drug_Central:1312 "DrugCentral" xref: DrugBank:DB00143 xref: HMDB:HMDB0000125 xref: KEGG:C00051 xref: KEGG:D00014 xref: KNApSAcK:C00001518 xref: MetaCyc:GLUTATHIONE xref: PDBeChem:GSH xref: PMID:17439666 "Europe PMC" xref: PMID:4200890 "Europe PMC" xref: PMID:4745654 "Europe PMC" xref: Reaxys:1729812 "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: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 "307.325" 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:16865 name: gamma-aminobutyric acid namespace: chebi_ontology alt_id: CHEBI:1786 alt_id: CHEBI:193777 alt_id: CHEBI:20318 alt_id: CHEBI:40483 def: "A gamma-amino acid that is butanoic acid with the amino substituent located at C-4." [] subset: 3_STAR synonym: "4-Aminobutanoic acid" RELATED [KEGG_COMPOUND] synonym: "4-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-aminobutanoic acid" RELATED [ChEBI] synonym: "4-Aminobutyric acid" RELATED [KEGG_COMPOUND] synonym: "4-aminobutyric acid" RELATED [ChEBI] synonym: "4Abu" RELATED [ChEBI] synonym: "GABA" RELATED [KEGG_COMPOUND] synonym: "GABA" RELATED [IUPHAR] synonym: "GAMMA-AMINO-BUTANOIC ACID" RELATED [PDBeChem] synonym: "gamma-amino-n-butyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-aminobutanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-Aminobuttersaeure" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-Aminobutyric acid" EXACT [KEGG_COMPOUND] synonym: "gamma-aminobutyric acid" EXACT [NIST_Chemistry_WebBook] synonym: "omega-aminobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "piperidic acid" RELATED [ChemIDplus] synonym: "piperidinic acid" RELATED [ChemIDplus] xref: Beilstein:906818 "Beilstein" xref: BPDB:2298 xref: CAS:56-12-2 "ChemIDplus" xref: Drug_Central:1262 "DrugCentral" xref: DrugBank:DB02530 xref: Gmelin:49775 "Gmelin" xref: HMDB:HMDB0000112 xref: KEGG:C00334 xref: KEGG:D00058 xref: KNApSAcK:C00001337 xref: LIPID_MAPS_instance:LMFA01100039 "LIPID MAPS" xref: MetaCyc:4-AMINO-BUTYRATE xref: PDBeChem:ABU xref: PMID:10630630 "Europe PMC" xref: PMID:10930630 "Europe PMC" xref: PMID:16276116 "Europe PMC" xref: PMID:21614609 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:906818 "Reaxys" xref: Wikipedia:Gamma-Aminobutyric_acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33707 ! gamma-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:30566 ! gamma-aminobutyrate relationship: is_tautomer_of CHEBI:59888 ! gamma-aminobutyric acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTCSSZJGUNDROE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "103.11980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(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 "NIST Chemistry WebBook" xref: KEGG:C03474 xref: PMID:16448841 "Europe PMC" xref: PMID:24105297 "Europe PMC" xref: Reaxys:165756 "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:16914 name: salicylic acid namespace: chebi_ontology alt_id: CHEBI:26597 alt_id: CHEBI:45521 alt_id: CHEBI:9006 def: "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves." [] subset: 3_STAR synonym: "2-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "o-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "o-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Salicylic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:774890 "Beilstein" xref: CAS:69-72-7 "KEGG COMPOUND" xref: Drug_Central:2416 "DrugCentral" xref: DrugBank:DB00936 xref: Gmelin:3418 "Gmelin" xref: HMDB:HMDB0001895 xref: KEGG:C00805 xref: KEGG:D00097 xref: KNApSAcK:C00000206 xref: LINCS:LSM-4763 xref: MetaCyc:CPD-110 xref: PDBeChem:SAL xref: PMID:11016405 "Europe PMC" xref: PMID:12865403 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:19400653 "Europe PMC" xref: PMID:19816125 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:29079364 "Europe PMC" xref: PMID:3425858 "Europe PMC" xref: Reaxys:774890 "Reaxys" xref: Wikipedia:Salicylic_Acid is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_role CHEBI:35441 ! antiinfective agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:37848 ! plant hormone relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:73181 ! EC 1.11.1.11 (L-ascorbate peroxidase) inhibitors relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:30762 ! salicylate 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/inchi "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YGSDEFSMJLZEOE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1ccccc1O" xsd:string [Term] id: CHEBI:16961 name: monoacylglycerol phosphate namespace: chebi_ontology alt_id: CHEBI:14542 alt_id: CHEBI:36570 alt_id: CHEBI:6606 def: "Derivatives of phosphoglycerols which have only one of the alcohol groups of the glycerol backbone ester-linked with a fatty acid." [] subset: 3_STAR synonym: "Lysophospholipid" RELATED [KEGG_COMPOUND] synonym: "lysophospholipids" RELATED [ChEBI] synonym: "monoacylglycerol phosphates" RELATED [ChEBI] synonym: "monoacylglycerophosphate" RELATED [ChEBI] synonym: "monoacylglycerophosphates" RELATED [ChEBI] is_a: CHEBI:26707 ! glycerol phosphate is_a: CHEBI:37739 ! glycerophospholipid relationship: has_role CHEBI:75771 ! mouse metabolite [Term] id: CHEBI:16962 name: cortisone namespace: chebi_ontology alt_id: CHEBI:14026 alt_id: CHEBI:23397 alt_id: CHEBI:3896 def: "A C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20." [] subset: 3_STAR synonym: "11-dehydro-17-hydroxycorticosterone" RELATED [ChemIDplus] synonym: "17,21-dihydroxypregn-4-ene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC] synonym: "17-hydroxy-11-dehydrocorticosterone" RELATED [ChemIDplus] synonym: "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione" RELATED [KEGG_COMPOUND] synonym: "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione" RELATED [NIST_Chemistry_WebBook] synonym: "4-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [NIST_Chemistry_WebBook] synonym: "Cortison" RELATED [NIST_Chemistry_WebBook] synonym: "Cortisone" EXACT [KEGG_COMPOUND] synonym: "cortisone" EXACT [UniProt] synonym: "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [ChEBI] synonym: "Kendall's compound E" RELATED [KEGG_COMPOUND] synonym: "Kortison" RELATED [ChEBI] synonym: "pregn-4-en-17alpha,21-diol-3,11,20-trione" RELATED [NIST_Chemistry_WebBook] synonym: "Reichstein's substance Fa" RELATED [KEGG_COMPOUND] synonym: "Wintersteiner's compound F" RELATED [ChemIDplus] xref: Beilstein:1356062 "Beilstein" xref: CAS:53-06-5 "ChemIDplus" xref: HMDB:HMDB0002802 xref: KEGG:C00762 xref: KEGG:D07749 xref: LIPID_MAPS_instance:LMST02030090 "LIPID MAPS" xref: MetaCyc:CORTISONE xref: PMID:11710540 "Europe PMC" xref: PMID:14874924 "Europe PMC" xref: PMID:2268561 "Europe PMC" xref: PMID:24391193 "Europe PMC" xref: PMID:8989250 "Europe PMC" xref: Reaxys:1356062 "Reaxys" xref: Wikipedia:Cortisone is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47787 ! 11-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid is_a: CHEBI:61313 ! C21-steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:75771 ! mouse 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 "C21H28O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MFYSYFVPBJMHGN-ZPOLXVRWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.44402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.19367" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" xsd:string [Term] id: CHEBI:16973 name: 11-deoxycorticosterone namespace: chebi_ontology alt_id: CHEBI:11314 alt_id: CHEBI:19123 alt_id: CHEBI:39642 alt_id: CHEBI:713 alt_id: CHEBI:86536 def: "A mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group." [] subset: 3_STAR synonym: "11-Deoxycorticosterone" EXACT [KEGG_COMPOUND] synonym: "21-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "21-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "21-hydroxyprogesterone" RELATED [ChemIDplus] synonym: "21-hydroxyprogesterone" RELATED [UniProt] synonym: "4-pregnen-21-ol-3,20-dione" RELATED [ChemIDplus] synonym: "Cortexone" RELATED [KEGG_COMPOUND] synonym: "Deoxycorticosterone" RELATED [KEGG_COMPOUND] synonym: "DESOXYCORTICOSTERONE" RELATED [PDBeChem] synonym: "Desoxycortone" RELATED [KEGG_COMPOUND] synonym: "desoxycortone" RELATED [ChemIDplus] synonym: "DOC" RELATED [KEGG_COMPOUND] synonym: "Kendall's desoxy compound B" RELATED [ChemIDplus] synonym: "Reichstein's substance Q" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2062123 "Beilstein" xref: CAS:64-85-7 "ChemIDplus" xref: Drug_Central:820 "DrugCentral" xref: KEGG:C03205 xref: KEGG:D07792 xref: LIPID_MAPS_instance:LMST02030087 "LIPID MAPS" xref: MetaCyc:11-DEOXYCORTICOSTERONE xref: PDBeChem:1CA xref: PMID:22770225 "Europe PMC" xref: Reaxys:2062123 "Reaxys" xref: Wikipedia:Desoxycorticosterone is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:25354 ! mineralocorticoid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid relationship: has_functional_parent CHEBI:17026 ! progesterone relationship: has_role CHEBI:75771 ! mouse 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 "C21H30O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZESRJSPZRDMNHY-YFWFAHHUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.46110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.21949" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO" xsd:string [Term] id: CHEBI:16975 name: 1-acyl-sn-glycerol 3-phosphate namespace: chebi_ontology alt_id: CHEBI:11227 alt_id: CHEBI:18993 alt_id: CHEBI:590 subset: 3_STAR synonym: "1-Acyl-sn-glycerol 3-phosphate" EXACT [KEGG_COMPOUND] synonym: "1-acyl-sn-glycerol 3-phosphates" RELATED [ChEBI] synonym: "2-Lysophosphatidate" RELATED [KEGG_COMPOUND] synonym: "Lysophosphatidate" RELATED [KEGG_COMPOUND] synonym: "Lysophosphatidic acid" RELATED [KEGG_COMPOUND] synonym: "lysophosphatidic acid" RELATED [ChEBI] xref: KEGG:C00681 xref: PMID:21376640 "Europe PMC" is_a: CHEBI:17088 ! monoacyl-sn-glycerol 3-phosphate is_a: CHEBI:76629 ! 2-lysophosphatidic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57970 ! 1-acyl-sn-glycerol 3-phosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8O7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.07590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.00076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](COC([*])=O)COP(O)(O)=O" 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 "Beilstein" xref: CAS:56-41-7 "KEGG COMPOUND" xref: Drug_Central:4255 "DrugCentral" xref: DrugBank:DB00160 xref: ECMDB:ECMDB00161 xref: Gmelin:49628 "Gmelin" xref: HMDB:HMDB0000161 xref: KEGG:C00041 xref: KEGG:D00012 xref: KNApSAcK:C00001332 xref: MetaCyc:ALPHA-ALANINE xref: PDBeChem:ALA_LFOH xref: PMID:18235971 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:3275662 "Europe PMC" xref: Reaxys:1720248 "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 "Europe PMC" xref: PMID:24752650 "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 [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 "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:16995 name: oxalic acid namespace: chebi_ontology alt_id: CHEBI:25730 alt_id: CHEBI:44583 alt_id: CHEBI:7811 def: "An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2." [] subset: 3_STAR synonym: "Ethandisaeure" RELATED [ChEBI] synonym: "ethane-1,2-dioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Ethanedioic acid" RELATED [KEGG_COMPOUND] synonym: "H2ox" RELATED [IUPAC] synonym: "HOOCCOOH" RELATED [NIST_Chemistry_WebBook] synonym: "OXALIC ACID" EXACT [PDBeChem] synonym: "Oxalic acid" EXACT [KEGG_COMPOUND] synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Oxalsaeure" RELATED [ChEBI] xref: Beilstein:385686 "Beilstein" xref: CAS:144-62-7 "ChemIDplus" xref: DrugBank:DB03902 xref: Gmelin:2208 "Gmelin" xref: HMDB:HMDB0002329 xref: KEGG:C00209 xref: KNApSAcK:C00001198 xref: LIPID_MAPS_instance:LMFA01170031 "LIPID MAPS" xref: MetaCyc:OXALATE xref: PDBeChem:OXD xref: PMID:15587083 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: Reaxys:385686 "Reaxys" xref: Wikipedia:Oxalic_acid is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:46904 ! oxalate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUBZPKHOEPUJKR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.03490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.99531" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(O)=O" xsd:string [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 "Beilstein" xref: CAS:673-06-3 "ChemIDplus" xref: DrugBank:DB02556 xref: ECMDB:ECMDB20144 xref: Gmelin:83219 "Gmelin" xref: KEGG:C02265 xref: MetaCyc:CPD-216 xref: PDBeChem:DPN xref: PMID:22382026 "Europe PMC" xref: PMID:22397264 "Europe PMC" xref: PMID:24464217 "Europe PMC" xref: PMID:7114516 "Europe PMC" xref: Reaxys:2804068 "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:17015 name: riboflavin namespace: chebi_ontology alt_id: CHEBI:15044 alt_id: CHEBI:27299 alt_id: CHEBI:45214 alt_id: CHEBI:529204 alt_id: CHEBI:8843 def: "D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide." [] subset: 3_STAR synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [NIST_Chemistry_WebBook] synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC] synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [ChemIDplus] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [ChEBI] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [ChemIDplus] synonym: "7,8-Dimethyl-10-ribitylisoalloxazine" RELATED [KEGG_COMPOUND] synonym: "E101" RELATED [ChEBI] synonym: "Lactoflavin" RELATED [KEGG_COMPOUND] synonym: "Riboflavin" EXACT [KEGG_COMPOUND] synonym: "riboflavin" EXACT [ChEMBL] synonym: "riboflavin" RELATED INN [ChemIDplus] synonym: "riboflavina" RELATED INN [ChemIDplus] synonym: "RIBOFLAVINE" RELATED [PDBeChem] synonym: "riboflavine" RELATED INN [ChemIDplus] synonym: "riboflavinum" RELATED INN [ChemIDplus] synonym: "Vitamin B2" RELATED [KEGG_COMPOUND] synonym: "vitamin B2" RELATED [ChEBI] synonym: "vitamin G" RELATED [DrugBank] xref: Beilstein:97831 "Beilstein" xref: CAS:83-88-5 "NIST Chemistry WebBook" xref: Drug_Central:2834 "DrugCentral" xref: DrugBank:DB00140 xref: HMDB:HMDB0000244 xref: KEGG:C00255 xref: KEGG:D00050 xref: KNApSAcK:C00001552 xref: LINCS:LSM-4084 xref: MetaCyc:RIBOFLAVIN xref: Patent:US2807611 xref: Patent:US2876169 xref: PDBeChem:RBF xref: PMID:16658098 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24643482 "Europe PMC" xref: PMID:25108762 "Europe PMC" xref: Reaxys:97831 "Reaxys" xref: Wikipedia:Riboflavin is_a: CHEBI:30527 ! flavin relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:47868 ! photosensitizing agent relationship: has_role CHEBI:75769 ! B vitamin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77182 ! food colouring relationship: is_conjugate_acid_of CHEBI:57986 ! riboflavin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H20N4O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AUNGANRZJHBGPY-SCRDCRAPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "376.36390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "376.13828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" xsd:string [Term] id: CHEBI:17026 name: progesterone namespace: chebi_ontology alt_id: CHEBI:14896 alt_id: CHEBI:18798 alt_id: CHEBI:26269 alt_id: CHEBI:439 alt_id: CHEBI:45786 alt_id: CHEBI:8453 def: "A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species." [] subset: 3_STAR synonym: "(S)-4-Pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "(S)-Pregn-4-en-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "(S)-Progesterone" RELATED [KEGG_COMPOUND] synonym: "17alpha-progesterone" RELATED [NIST_Chemistry_WebBook] synonym: "4-Pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "Agolutin" RELATED [NIST_Chemistry_WebBook] synonym: "Akrolutin" RELATED [ChEBI] synonym: "corpus luteum hormone" RELATED [ChemIDplus] synonym: "Crinone" RELATED [ChemIDplus] synonym: "Delta(4)-pregnene-3,20-dione" RELATED [ChEBI] synonym: "Gelbkoerperhormon" RELATED [ChEBI] synonym: "luteohormone" RELATED [ChemIDplus] synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Progesteron" RELATED [ChEBI] synonym: "PROGESTERONE" EXACT [PDBeChem] synonym: "Progesterone" EXACT [KEGG_COMPOUND] synonym: "progesterone" EXACT [UniProt] xref: Beilstein:1915950 "Beilstein" xref: CAS:57-83-0 "NIST Chemistry WebBook" xref: Drug_Central:2279 "DrugCentral" xref: DrugBank:DB00396 xref: Gmelin:708590 "Gmelin" xref: HMDB:HMDB0001830 xref: KEGG:C00410 xref: KEGG:D00066 xref: MetaCyc:PROGESTERONE xref: PDBeChem:STR xref: PMID:10438974 "Europe PMC" xref: PMID:9506942 "Europe PMC" xref: Reaxys:1915950 "Reaxys" xref: Wikipedia:Progesterone is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid is_a: CHEBI:64600 ! C21-steroid hormone relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:59826 ! progestin relationship: has_role CHEBI:70709 ! progesterone receptor agonist relationship: has_role CHEBI:75771 ! mouse 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 "C21H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RJKFOVLPORLFTN-LEKSSAKUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "314.46170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "314.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" xsd:string [Term] id: CHEBI:17029 name: chitin namespace: chebi_ontology alt_id: CHEBI:13962 alt_id: CHEBI:23099 alt_id: CHEBI:3596 def: "An aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues." [] subset: 3_STAR synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC] synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" RELATED [KEGG_COMPOUND] synonym: "[4)-beta-D-GlcpNAc(1->]n" RELATED [IUPAC] synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" RELATED [KEGG_COMPOUND] synonym: "Chitin" EXACT [KEGG_COMPOUND] synonym: "chitin" EXACT [IUPAC] synonym: "chitin" EXACT [UniProt] xref: CAS:1398-61-4 "KEGG COMPOUND" xref: KEGG:C00461 xref: KEGG:G10483 is_a: CHEBI:21638 ! N-acylglucosamine is_a: CHEBI:22506 ! aminoglycan relationship: has_role CHEBI:73336 ! vulnerary relationship: has_role CHEBI:75771 ! mouse metabolite 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 "H2O(C8H13NO5)n" xsd:string [Term] id: CHEBI:17043 name: biphenyl-2-ol namespace: chebi_ontology alt_id: CHEBI:1146 alt_id: CHEBI:11591 alt_id: CHEBI:19629 def: "A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits." [] subset: 3_STAR synonym: "2-Biphenylol" RELATED [KEGG_COMPOUND] synonym: "2-Hydroxybiphenyl" RELATED [KEGG_COMPOUND] synonym: "2-hydroxybiphenyl" RELATED [UniProt] synonym: "2-Phenylphenol" RELATED [KEGG_COMPOUND] synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "o-diphenylol" RELATED [ChemIDplus] synonym: "o-hydroxybiphenyl" RELATED [ChemIDplus] synonym: "o-hydroxydiphenyl" RELATED [NIST_Chemistry_WebBook] synonym: "o-phenylphenol" RELATED [ChemIDplus] synonym: "Orthophenyl phenol" RELATED [KEGG_COMPOUND] xref: CAS:90-43-7 "NIST Chemistry WebBook" xref: Drug_Central:4768 "DrugCentral" xref: HMDB:HMDB0032582 xref: KEGG:C02499 xref: KEGG:D08367 xref: PMID:14753781 "Europe PMC" xref: PMID:23156781 "Europe PMC" xref: PMID:23665931 "Europe PMC" xref: PMID:24525378 "Europe PMC" xref: PPDB:1340 xref: Reaxys:606907 "Reaxys" xref: UM-BBD_compID:c0269 "UM-BBD" xref: Wikipedia:Biphenyl-2-ol is_a: CHEBI:24681 ! hydroxybiphenyls relationship: has_parent_hydride CHEBI:17097 ! biphenyl relationship: has_role CHEBI:78299 ! environmental food contaminant relationship: has_role CHEBI:86328 ! antifungal agrochemical property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LLEMOWNGBBNAJR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.20720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1-c1ccccc1" xsd:string [Term] id: CHEBI:17045 name: dinitrogen oxide namespace: chebi_ontology alt_id: CHEBI:14661 alt_id: CHEBI:25568 alt_id: CHEBI:44250 alt_id: CHEBI:7598 def: "A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream." [] subset: 3_STAR synonym: "diazyne 1-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Dinitrogen monoxide" RELATED [KEGG_COMPOUND] synonym: "Dinitrogen oxide" EXACT [KEGG_COMPOUND] synonym: "dinitrogen oxide" EXACT IUPAC_NAME [IUPAC] synonym: "Distickstoffmonoxid" RELATED [ChEBI] synonym: "E942" RELATED [ChEBI] synonym: "factitious air" RELATED [ChemIDplus] synonym: "gaz hilarant" RELATED [ChEBI] synonym: "Lachgas" RELATED [ChEBI] synonym: "laughing gas" RELATED [ChemIDplus] synonym: "N2O" RELATED [IUPAC] synonym: "nitrogen protoxide" RELATED [ChemIDplus] synonym: "nitrogenium oxydulatum" RELATED [ChEBI] synonym: "Nitrous oxide" RELATED [KEGG_COMPOUND] synonym: "nitrous oxide" RELATED [UniProt] synonym: "NNO" RELATED [IUPAC] synonym: "oxidodinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC] synonym: "oxyde nitreux" RELATED [ChEBI] synonym: "protoxyde d'azote" RELATED [ChemIDplus] synonym: "R-744A" RELATED [ChEBI] synonym: "Stickstoff(I)-oxid" RELATED [ChEBI] xref: Beilstein:8137358 "Beilstein" xref: CAS:10024-97-2 "NIST Chemistry WebBook" xref: Drug_Central:4238 "DrugCentral" xref: Gmelin:2153410 "Gmelin" xref: KEGG:C00887 xref: KEGG:D00102 xref: PDBeChem:N2O xref: PMID:11159233 "Europe PMC" xref: PMID:11811748 "Europe PMC" xref: PMID:15316643 "Europe PMC" xref: PMID:15644008 "Europe PMC" xref: PMID:16179535 "Europe PMC" xref: PMID:17093360 "Europe PMC" xref: PMID:18992971 "Europe PMC" xref: PMID:19910265 "Europe PMC" xref: PMID:21622873 "Europe PMC" xref: PMID:23643142 "Europe PMC" xref: PMID:7880215 "Europe PMC" xref: Reaxys:8137358 "Reaxys" xref: UM-BBD_compID:c0650 "UM-BBD" xref: Wikipedia:Nitrous_oxide is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:35196 ! nitrogen oxide relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:76413 ! greenhouse gas relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:77971 ! raising agent relationship: has_role CHEBI:77974 ! food packaging gas relationship: has_role CHEBI:78017 ! food propellant relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/N2O/c1-2-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GQPLMRYTRLFLPF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.01280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.00106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+]#N" 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 "NIST Chemistry WebBook" xref: Gmelin:14905 "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 "Beilstein" xref: CAS:56-84-8 "ChemIDplus" xref: Drug_Central:1550 "DrugCentral" xref: DrugBank:DB00128 xref: ECMDB:ECMDB00191 xref: Gmelin:3333 "Gmelin" xref: HMDB:HMDB0000191 xref: KEGG:C00049 xref: KEGG:D00013 xref: KNApSAcK:C00001342 xref: MetaCyc:L-ASPARTATE xref: PDBeChem:ASP xref: PMID:11568288 "Europe PMC" xref: PMID:21359215 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:1723530 "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: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 "Beilstein" xref: CAS:5959-95-5 "KEGG COMPOUND" xref: DrugBank:DB02174 xref: ECMDB:ECMDB03423 xref: Gmelin:1318700 "Gmelin" xref: HMDB:HMDB0003423 xref: KEGG:C00819 xref: MetaCyc:GLUTAMIDE xref: Patent:WO2011109119 xref: PDBeChem:DGN xref: PMID:21048866 "Europe PMC" xref: PMID:21182880 "Europe PMC" xref: PMID:22291598 "Europe PMC" xref: PMID:3697715 "Europe PMC" xref: PMID:7197365 "Europe PMC" xref: Reaxys:1723796 "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 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 "146.14458" 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: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:17064 name: 4-nitroaniline namespace: chebi_ontology alt_id: CHEBI:12032 alt_id: CHEBI:1910 alt_id: CHEBI:20455 alt_id: CHEBI:44545 def: "A nitroaniline carrying a nitro group at position 4." [] subset: 3_STAR synonym: "1-amino-4-nitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "4-nitraniline" RELATED [NIST_Chemistry_WebBook] synonym: "4-NITROANILINE" EXACT [PDBeChem] synonym: "4-Nitroaniline" EXACT [KEGG_COMPOUND] synonym: "4-nitroaniline" EXACT [UniProt] synonym: "4-nitroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "4-Nitrobenzeneamine" RELATED [KEGG_COMPOUND] synonym: "p-aminonitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "p-nitraniline" RELATED [NIST_Chemistry_WebBook] synonym: "p-Nitroaniline" RELATED [KEGG_COMPOUND] synonym: "p-nitrophenylamine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:508690 "Beilstein" xref: CAS:100-01-6 "KEGG COMPOUND" xref: Gmelin:27331 "Gmelin" xref: KEGG:C02126 xref: MetaCyc:4-NITROANILINE xref: PDBeChem:NIT xref: PMID:23090935 "Europe PMC" xref: PMID:24116023 "Europe PMC" xref: Reaxys:508690 "Reaxys" xref: Wikipedia:4-Nitroaniline is_a: CHEBI:25550 ! nitroaniline relationship: has_role CHEBI:76976 ! bacterial xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TYMLOMAKGOJONV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:17076 name: streptomycin namespace: chebi_ontology alt_id: CHEBI:15119 alt_id: CHEBI:26784 alt_id: CHEBI:45745 alt_id: CHEBI:9284 def: "A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class" [] subset: 3_STAR synonym: "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside" RELATED [ChemIDplus] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" RELATED [IUPAC] synonym: "Kantrex" RELATED BRAND_NAME [DrugBank] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "SM" RELATED [KEGG_DRUG] synonym: "streomycin" RELATED [ChEBI] synonym: "STREPTOMYCIN" EXACT [PDBeChem] synonym: "streptomycin" RELATED INN [KEGG_DRUG] xref: Beilstein:74498 "Beilstein" xref: CAS:57-92-1 "ChemIDplus" xref: Drug_Central:2481 "DrugCentral" xref: DrugBank:DB01082 xref: HMDB:HMDB0015214 xref: KEGG:C00413 xref: KEGG:D08531 xref: MetaCyc:STREPTOMYCIN xref: PDBeChem:SRY xref: Pesticides:streptomycin "Alan Wood's Pesticides" xref: PMID:11228320 "Europe PMC" xref: PMID:11905029 "Europe PMC" xref: PMID:12118520 "Europe PMC" xref: PMID:13030054 "Europe PMC" xref: PMID:13116094 "Europe PMC" xref: PMID:13136149 "Europe PMC" xref: PMID:13596285 "Europe PMC" xref: PMID:13691614 "Europe PMC" xref: PMID:13985260 "Europe PMC" xref: PMID:13990247 "Europe PMC" xref: PMID:14623118 "Europe PMC" xref: PMID:14828344 "Europe PMC" xref: PMID:14852338 "Europe PMC" xref: PMID:14939639 "Europe PMC" xref: PMID:15081082 "Europe PMC" xref: PMID:15137533 "Europe PMC" xref: PMID:15207172 "Europe PMC" xref: PMID:15686853 "Europe PMC" xref: PMID:15736038 "Europe PMC" xref: PMID:16904706 "Europe PMC" xref: PMID:17105735 "Europe PMC" xref: PMID:17238915 "Europe PMC" xref: PMID:17429930 "Europe PMC" xref: PMID:18173084 "Europe PMC" xref: PMID:18916143 "Europe PMC" xref: PMID:19052412 "Europe PMC" xref: PMID:19335957 "Europe PMC" xref: PMID:21350946 "Europe PMC" xref: PMID:21362244 "Europe PMC" xref: PMID:21593257 "Europe PMC" xref: PMID:21937264 "Europe PMC" xref: PMID:22101040 "Europe PMC" xref: Reaxys:74498 "Reaxys" xref: Wikipedia:Streptomycin is_a: CHEBI:26788 ! streptomycins is_a: CHEBI:87113 ! antibiotic antifungal drug is_a: CHEBI:87114 ! antibiotic fungicide relationship: has_functional_parent CHEBI:27405 ! streptidine relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:86328 ! antifungal agrochemical relationship: is_conjugate_base_of CHEBI:58007 ! streptomycin(3+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H39N7O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCSJYZPVAKXKNQ-HZYVHMACSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "581.57434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "581.26567" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" 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:17088 name: monoacyl-sn-glycerol 3-phosphate namespace: chebi_ontology alt_id: CHEBI:13726 alt_id: CHEBI:22224 alt_id: CHEBI:2460 def: "An sn-glycero-3-phosphate compound having a single unspecified acyl group at either position 1 or position 2." [] subset: 3_STAR synonym: "Acyl-sn-glycerol 3-phosphate" RELATED [KEGG_COMPOUND] synonym: "acyl-sn-glycerol 3-phosphates" RELATED [ChEBI] xref: KEGG:C03849 is_a: CHEBI:16961 ! monoacylglycerol phosphate is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: is_conjugate_acid_of CHEBI:77589 ! monoacyl-sn-glycerol 3-phosphate(2-) [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:17097 name: biphenyl namespace: chebi_ontology alt_id: CHEBI:13909 alt_id: CHEBI:22887 alt_id: CHEBI:3113 alt_id: CHEBI:41238 def: "A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops." [] subset: 3_STAR synonym: "1,1'-Biphenyl" RELATED [KEGG_COMPOUND] synonym: "1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-Diphenyl" RELATED [KEGG_COMPOUND] synonym: "Biphenyl" EXACT [KEGG_COMPOUND] synonym: "biphenyl" EXACT [UniProt] synonym: "E230" RELATED [ChEBI] synonym: "Phenylbenzene" RELATED [KEGG_COMPOUND] xref: Beilstein:1634058 "Beilstein" xref: CAS:92-52-4 "KEGG COMPOUND" xref: Gmelin:3808 "Gmelin" xref: HMDB:HMDB0034437 xref: KEGG:C06588 xref: MetaCyc:BIPHENYL xref: PDBeChem:BNL xref: Pesticides:biphenyl "Alan Wood's Pesticides" xref: PMID:21337247 "Europe PMC" xref: PMID:21575716 "Europe PMC" xref: PPDB:82 xref: Reaxys:1634058 "Reaxys" xref: UM-BBD_compID:c0371 "UM-BBD" xref: Wikipedia:Biphenyl is_a: CHEBI:22712 ! benzenes is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:87034 ! aromatic fungicide relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:86328 ! antifungal agrochemical property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZUOUZKKEUPVFJK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.20780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc(cc1)-c1ccccc1" xsd:string [Term] id: CHEBI:17102 name: phosphoramide namespace: chebi_ontology alt_id: CHEBI:14827 alt_id: CHEBI:26076 alt_id: CHEBI:8162 def: "A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2)." [] subset: 3_STAR synonym: "phosphamide" RELATED [ChEBI] synonym: "phosphamides" RELATED [ChEBI] synonym: "phosphoramides" RELATED [ChEBI] is_a: CHEBI:33256 ! primary amide relationship: has_functional_parent CHEBI:26078 ! phosphoric acid [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 "Beilstein" xref: CAS:151-33-7 "Beilstein" xref: ECMDB:ECMDB21229 xref: Gmelin:326340 "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 "ChemIDplus" xref: Gmelin:1455 "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:17148 name: putrescine namespace: chebi_ontology alt_id: CHEBI:14972 alt_id: CHEBI:26405 alt_id: CHEBI:45092 alt_id: CHEBI:8650 def: "A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh." [] subset: 3_STAR synonym: "1,4-Butanediamine" RELATED [KEGG_COMPOUND] synonym: "1,4-butylenediamine" RELATED [ChemIDplus] synonym: "1,4-DIAMINOBUTANE" RELATED [PDBeChem] synonym: "1,4-tetramethylenediamine" RELATED [NIST_Chemistry_WebBook] synonym: "Butane-1,4-diamine" RELATED [KEGG_COMPOUND] synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "butylenediamine" RELATED [ChemIDplus] synonym: "H2N(CH2)4NH2" RELATED [NIST_Chemistry_WebBook] synonym: "Putrescin" RELATED [ChEBI] synonym: "putrescina" RELATED [ChEBI] synonym: "Putrescine" EXACT [KEGG_COMPOUND] synonym: "Putreszin" RELATED [ChEBI] synonym: "Tetramethylendiamin" RELATED [ChEBI] synonym: "Tetramethylenediamine" RELATED [KEGG_COMPOUND] xref: Beilstein:605282 "Beilstein" xref: BPDB:1393 xref: CAS:110-60-1 "ChemIDplus" xref: DrugBank:DB01917 xref: ECMDB:ECMDB01414 xref: Gmelin:1715 "Gmelin" xref: HMDB:HMDB0001414 xref: KEGG:C00134 xref: KNApSAcK:C00001428 xref: MetaCyc:PUTRESCINE xref: PDBeChem:PUT xref: PMID:12053479 "Europe PMC" xref: PMID:15453685 "Europe PMC" xref: PMID:16346523 "Europe PMC" xref: PMID:18721677 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:24331418 "Europe PMC" xref: PMID:24820075 "Europe PMC" xref: PMID:24864091 "Europe PMC" xref: Reaxys:605282 "Reaxys" xref: Wikipedia:Putrescine xref: YMDB:YMDB00132 is_a: CHEBI:35411 ! alkane-alpha,omega-diamine relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:326268 ! 1,4-butanediammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H12N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KIDHWZJUCRJVML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.15150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.10005" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCCN" xsd:string [Term] id: CHEBI:17153 name: propanal namespace: chebi_ontology alt_id: CHEBI:14898 alt_id: CHEBI:26281 alt_id: CHEBI:41359 alt_id: CHEBI:45052 alt_id: CHEBI:8468 def: "An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals." [] subset: 3_STAR synonym: "1-Propanal" RELATED [NIST_Chemistry_WebBook] synonym: "1-propanal" RELATED [UniProt] synonym: "Aldehyde propionique" RELATED [ChemIDplus] synonym: "C2H5CHO" RELATED [NIST_Chemistry_WebBook] synonym: "Methylacetaldehyde" RELATED [ChemIDplus] synonym: "n-Propanal" RELATED [ChemIDplus] synonym: "n-Propionaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Propaldehyde" RELATED [ChemIDplus] synonym: "Propanal" EXACT [KEGG_COMPOUND] synonym: "Propanaldehyde" RELATED [ChemIDplus] synonym: "Propional" RELATED [ChemIDplus] synonym: "Propionaldehyde" RELATED [KEGG_COMPOUND] synonym: "propionaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "Propionic aldehyde" RELATED [ChemIDplus] synonym: "Propyl aldehyde" RELATED [ChemIDplus] synonym: "Propylaldehyde" RELATED [ChemIDplus] synonym: "Propylic aldehyde" RELATED [ChemIDplus] xref: CAS:123-38-6 "KEGG COMPOUND" xref: HMDB:HMDB0003366 xref: KEGG:C00479 xref: MetaCyc:CPD-665 xref: PDBeChem:CBG xref: PMID:20097366 "Europe PMC" xref: PMID:21568340 "Europe PMC" xref: Reaxys:506010 "Reaxys" xref: UM-BBD_compID:c0207 "UM-BBD" xref: Wikipedia:Propanal is_a: CHEBI:26282 ! propanals is_a: CHEBI:73359 ! alpha-CH2-containing aldehyde 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 "C3H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBBJYMSMWIIQGU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.07910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)CC" 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-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "niacin" RELATED [ChEBI] synonym: "Niacinamide" RELATED [KEGG_COMPOUND] synonym: "Nicotinamid" RELATED [ChEBI] synonym: "NICOTINAMIDE" EXACT [PDBeChem] synonym: "Nicotinamide" EXACT [KEGG_COMPOUND] synonym: "nicotinamide" EXACT [UniProt] synonym: "Nicotinic acid amide" RELATED [KEGG_COMPOUND] synonym: "Nicotinsaeureamid" RELATED [ChEBI] synonym: "Nikotinamid" RELATED [ChemIDplus] synonym: "Nikotinsaeureamid" RELATED [ChEBI] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "vitamin B3" RELATED [ChemIDplus] synonym: "Vitamin PP" RELATED [KEGG_COMPOUND] xref: Beilstein:383619 "Beilstein" xref: CAS:98-92-0 "KEGG COMPOUND" xref: Drug_Central:1906 "DrugCentral" xref: DrugBank:DB02701 xref: Gmelin:3336 "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 "Europe PMC" xref: PMID:11355130 "Europe PMC" xref: PMID:12014919 "Europe PMC" xref: PMID:12519385 "Europe PMC" xref: PMID:12782109 "Europe PMC" xref: PMID:12890690 "Europe PMC" xref: PMID:14729974 "Europe PMC" xref: PMID:14871431 "Europe PMC" xref: PMID:15497767 "Europe PMC" xref: PMID:15780941 "Europe PMC" xref: PMID:15995937 "Europe PMC" xref: PMID:16871361 "Europe PMC" xref: PMID:17021258 "Europe PMC" xref: PMID:17129213 "Europe PMC" xref: PMID:18234191 "Europe PMC" xref: PMID:18316796 "Europe PMC" xref: PMID:18368629 "Europe PMC" xref: PMID:18373238 "Europe PMC" xref: PMID:18389009 "Europe PMC" xref: PMID:18514428 "Europe PMC" xref: PMID:18930755 "Europe PMC" xref: PMID:18987186 "Europe PMC" xref: PMID:19539713 "Europe PMC" xref: PMID:19544437 "Europe PMC" xref: PMID:21503886 "Europe PMC" xref: PMID:21891976 "Europe PMC" xref: PMID:21918528 "Europe PMC" xref: PMID:21926578 "Europe PMC" xref: PMID:22067079 "Europe PMC" xref: PMID:22160932 "Europe PMC" xref: PMID:22207684 "Europe PMC" xref: PMID:22232263 "Europe PMC" xref: PMID:22281243 "Europe PMC" xref: PMID:22359146 "Europe PMC" xref: PMID:22361740 "Europe PMC" xref: PMID:22407380 "Europe PMC" xref: PMID:22456321 "Europe PMC" xref: PMID:22536229 "Europe PMC" xref: PMID:22543086 "Europe PMC" xref: PMID:22699421 "Europe PMC" xref: PMID:22709272 "Europe PMC" xref: PMID:22763693 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:23016598 "Europe PMC" xref: PMID:23028781 "Europe PMC" xref: PMID:23043891 "Europe PMC" xref: PMID:23047329 "Europe PMC" xref: PMID:24559077 "Europe PMC" xref: PMID:24635573 "Europe PMC" xref: PMID:25504347 "Europe PMC" xref: PMID:25561219 "Europe PMC" xref: PMID:8620561 "Europe PMC" xref: Reaxys:383619 "Reaxys" xref: Wikipedia:Nicotinamide is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:26416 ! pyridine alkaloid relationship: has_functional_parent CHEBI:15940 ! nicotinic acid 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 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 "Beilstein" xref: CAS:78-98-8 "KEGG COMPOUND" xref: KEGG:C00546 xref: KNApSAcK:C00007562 xref: PMID:10373458 "Europe PMC" xref: PMID:10723098 "Europe PMC" xref: PMID:11504881 "Europe PMC" xref: PMID:15520007 "Europe PMC" xref: PMID:17103372 "Europe PMC" xref: PMID:19202315 "Europe PMC" xref: PMID:20096340 "Europe PMC" xref: PMID:22983866 "Europe PMC" xref: PMID:23543734 "Europe PMC" xref: PMID:23845007 "Europe PMC" xref: PMID:24040205 "Europe PMC" xref: PMID:24168114 "Europe PMC" xref: PMID:26861824 "Europe PMC" xref: PMID:9506998 "Europe PMC" xref: Reaxys:906750 "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:17170 name: dimethylamine namespace: chebi_ontology alt_id: CHEBI:14170 alt_id: CHEBI:23805 alt_id: CHEBI:42136 alt_id: CHEBI:4618 def: "A secondary aliphatic amine where both N-substituents are methyl." [] subset: 3_STAR synonym: "DIMETHYLAMINE" EXACT [PDBeChem] synonym: "Dimethylamine" EXACT [KEGG_COMPOUND] synonym: "DMA" RELATED [ChEBI] synonym: "HNMe2" RELATED [ChEBI] synonym: "Me2NH" RELATED [ChEBI] synonym: "N,N-Dimethylamine" RELATED [HMDB] synonym: "N,N-dimethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "N-methylmethanamine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:605257 "Beilstein" xref: CAS:124-40-3 "ChemIDplus" xref: Gmelin:849 "Gmelin" xref: HMDB:HMDB0000087 xref: KEGG:C00543 xref: MetaCyc:DIMETHYLAMINE xref: PDBeChem:DMN xref: PMID:17190852 "Europe PMC" xref: PMID:18282650 "Europe PMC" xref: PMID:22074457 "Europe PMC" xref: Reaxys:605257 "Reaxys" xref: Wikipedia:Dimethylamine is_a: CHEBI:25274 ! methylamines is_a: CHEBI:50981 ! secondary aliphatic amine relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_base_of CHEBI:58040 ! dimethylaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROSDSFDQCJNGOL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.08372" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.05785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]N(C)C" 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:17192 name: 3,5-dibromo-4-hydroxybenzonitrile namespace: chebi_ontology alt_id: CHEBI:11706 alt_id: CHEBI:1396 alt_id: CHEBI:19898 def: "A dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4." [] subset: 3_STAR synonym: "2,6-dibromo-4-cyanophenol" RELATED [NIST_Chemistry_WebBook] synonym: "3,5-Dibromo-4-hydroxybenzonitrile" EXACT [KEGG_COMPOUND] synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "bromoxynil" RELATED [ChemIDplus] xref: Beilstein:2364039 "ChemIDplus" xref: CAS:1689-84-5 "NIST Chemistry WebBook" xref: Gmelin:1473439 "Gmelin" xref: KEGG:C04178 xref: Pesticides:bromoxynil "Alan Wood's Pesticides" xref: PMID:11910467 "Europe PMC" xref: PMID:24458090 "Europe PMC" xref: PPDB:96 xref: UM-BBD_compID:c0480 "UM-BBD" xref: Wikipedia:Bromoxynil is_a: CHEBI:24730 ! hydroxynitrile is_a: CHEBI:33853 ! phenols is_a: CHEBI:37147 ! dibromobenzene relationship: has_functional_parent CHEBI:19391 ! 2,6-dibromophenol relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:58046 ! 3,5-dibromo-4-oxidobenzonitrile(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H3Br2NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UPMXNNIRAGDFEH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "276.91286" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "274.85814" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(Br)cc(cc1Br)C#N" xsd:string [Term] id: CHEBI:17194 name: bromochloromethane namespace: chebi_ontology alt_id: CHEBI:13919 alt_id: CHEBI:22932 alt_id: CHEBI:3180 def: "A halomethane that is chloromethane in which one of the hydrogens has been replaced by a bromine atom." [] subset: 3_STAR synonym: "bromo(chloro)methane" EXACT IUPAC_NAME [IUPAC] synonym: "Bromochloromethane" EXACT [KEGG_COMPOUND] synonym: "bromochloromethane" EXACT [UniProt] synonym: "chlorobromomethane" RELATED [NIST_Chemistry_WebBook] synonym: "chloromethyl bromide" RELATED [ChemIDplus] synonym: "Methylene chlorobromide" RELATED [KEGG_COMPOUND] synonym: "monochloromonobromomethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1730801 "Beilstein" xref: CAS:74-97-5 "NIST Chemistry WebBook" xref: Gmelin:25577 "Gmelin" xref: KEGG:C02661 xref: MetaCyc:CPD-614 xref: PMID:19243639 "Europe PMC" xref: PMID:22719758 "Europe PMC" xref: PMID:23638678 "Europe PMC" xref: Reaxys:1730801 "Reaxys" xref: Wikipedia:Bromochloromethane is_a: CHEBI:39279 ! halomethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2BrCl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2BrCl/c2-1-3/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPOXNPPZZKNXOV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.38328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.90284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCBr" 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 "Beilstein" xref: CAS:147-85-3 "ChemIDplus" xref: Drug_Central:4125 "DrugCentral" xref: DrugBank:DB00172 xref: Gmelin:50152 "Gmelin" xref: HMDB:HMDB0000162 xref: KEGG:C00148 xref: KEGG:D00035 xref: KNApSAcK:C00001388 xref: MetaCyc:PRO xref: PDBeChem:PRO xref: PMID:11076505 "Europe PMC" xref: PMID:12770004 "Europe PMC" xref: PMID:14975886 "Europe PMC" xref: PMID:15576824 "Europe PMC" xref: PMID:15838615 "Europe PMC" xref: PMID:15894682 "Europe PMC" xref: PMID:15973048 "Europe PMC" xref: PMID:16033917 "Europe PMC" xref: PMID:16190672 "Europe PMC" xref: PMID:16501220 "Europe PMC" xref: PMID:16656443 "Europe PMC" xref: PMID:16657874 "Europe PMC" xref: PMID:16668324 "Europe PMC" xref: PMID:17127472 "Europe PMC" xref: PMID:17608428 "Europe PMC" xref: PMID:18551589 "Europe PMC" xref: PMID:18802692 "Europe PMC" xref: PMID:18973300 "Europe PMC" xref: PMID:19215998 "Europe PMC" xref: PMID:19580280 "Europe PMC" xref: PMID:19656302 "Europe PMC" xref: PMID:19688381 "Europe PMC" xref: PMID:19811425 "Europe PMC" xref: PMID:22139509 "Europe PMC" xref: PMID:22201772 "Europe PMC" xref: PMID:22451406 "Europe PMC" xref: PMID:22475019 "Europe PMC" xref: PMID:22482728 "Europe PMC" xref: PMID:22491679 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:80810 "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: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:17217 name: 2-butenoic acid namespace: chebi_ontology alt_id: CHEBI:1027 alt_id: CHEBI:19484 alt_id: CHEBI:19485 def: "A butenoic acid having the double bond at position C-2." [] subset: 3_STAR synonym: "2-butenic acid" RELATED [ChEBI] synonym: "2-Butenoate" RELATED [KEGG_COMPOUND] synonym: "2-Butenoic acid" EXACT [KEGG_COMPOUND] synonym: "3-methylacrylic acid" RELATED [ChemIDplus] synonym: "acide crotonique" RELATED [ChEBI] synonym: "alpha-butenoic acid" RELATED [ChemIDplus] synonym: "alpha-crotonic acid" RELATED [ChemIDplus] synonym: "beta-methacrylic acid" RELATED [ChemIDplus] synonym: "beta-methylacrylic acid" RELATED [ChemIDplus] synonym: "but-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Crotonic acid" RELATED [KEGG_COMPOUND] synonym: "Crotonsaeure" RELATED [ChEBI] synonym: "CTA" RELATED [ChEBI] xref: Beilstein:1098434 "Beilstein" xref: CAS:3724-65-0 "ChemIDplus" xref: Gmelin:324286 "Gmelin" xref: KEGG:C01771 xref: Reaxys:1098434 "Reaxys" is_a: CHEBI:22959 ! butenoic acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:36258 ! but-2-enoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LDHQCZJRKDOVOX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C)=CC(O)=O" xsd:string [Term] id: CHEBI:1722 name: 3beta-hydroxy-Delta(5)-steroid namespace: chebi_ontology alt_id: CHEBI:13608 alt_id: CHEBI:136845 alt_id: CHEBI:20245 def: "Any 3beta-hydroxy-steroid that contains a double bond between positions 5 and 6." [] subset: 3_STAR synonym: "3beta-hydroxy Delta(5)-steroids" RELATED [ChEBI] synonym: "3beta-hydroxy-Delta(5)-steroids" RELATED [ChEBI] synonym: "a 3beta-hydroxy-Delta(5)-steroid" RELATED [UniProt] xref: KEGG:C03836 xref: MetaCyc:3b-hydroxy-D5-steroids is_a: CHEBI:36836 ! 3beta-hydroxy steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H29OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "273.434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.22184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CC=C4C2(CC[C@@H](C4)O)C" xsd:string [Term] id: CHEBI:17231 name: m-cresol namespace: chebi_ontology alt_id: CHEBI:11771 alt_id: CHEBI:1476 alt_id: CHEBI:19988 alt_id: CHEBI:41602 def: "A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene." [] subset: 3_STAR synonym: "1-hydroxy-3-methylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "3-Cresol" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "3-methylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "3-methylphenol" RELATED [UniProt] synonym: "M-CRESOL" EXACT [PDBeChem] synonym: "m-Cresol" EXACT [KEGG_COMPOUND] synonym: "m-Kresol" RELATED [NIST_Chemistry_WebBook] synonym: "m-methylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "meta-cresol" RELATED [NIST_Chemistry_WebBook] synonym: "metacresol" RELATED [ChemIDplus] xref: Beilstein:506719 "Beilstein" xref: CAS:108-39-4 "ChemIDplus" xref: DrugBank:DB01776 xref: Gmelin:101411 "Gmelin" xref: HMDB:HMDB0002048 xref: KEGG:C01467 xref: KEGG:D04951 xref: MetaCyc:CPD-112 xref: PDBeChem:CRS xref: PMID:15687000 "Europe PMC" xref: PMID:23190556 "Europe PMC" xref: Reaxys:506719 "Reaxys" xref: UM-BBD_compID:c0282 "UM-BBD" xref: Wikipedia:M-cresol is_a: CHEBI:25399 ! cresol relationship: has_role CHEBI:76967 ! human xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RLSSMJSEOOYNOY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.13780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(O)c1" 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 "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:17241 name: 1H-pyrazole namespace: chebi_ontology alt_id: CHEBI:26408 alt_id: CHEBI:45151 alt_id: CHEBI:8658 def: "The 1H-tautomer of pyrazole." [] subset: 3_STAR synonym: "1,2-Diazole" RELATED [KEGG_COMPOUND] synonym: "1H-Pyrazol" RELATED [ChEBI] synonym: "1H-pyrazole" EXACT IUPAC_NAME [IUPAC] synonym: "Hpz" RELATED [IUPAC] synonym: "PYRAZOLE" RELATED [PDBeChem] synonym: "Pyrazole" RELATED [KEGG_COMPOUND] synonym: "pyrazole" RELATED [UniProt] xref: Beilstein:103775 "Beilstein" xref: CAS:288-13-1 "NIST Chemistry WebBook" xref: DrugBank:DB02757 xref: Gmelin:1360 "Gmelin" xref: KEGG:C00481 xref: PDBeChem:PZO xref: Reaxys:103775 "Reaxys" is_a: CHEBI:14973 ! pyrazole relationship: is_conjugate_acid_of CHEBI:30367 ! pyrazol-1-ide relationship: is_conjugate_base_of CHEBI:33140 ! pyrazolium relationship: is_tautomer_of CHEBI:38595 ! 3H-pyrazole relationship: is_tautomer_of CHEBI:38599 ! 4H-pyrazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTKZEGDFNFYCGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.07734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.03745" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1cn[nH]c1" xsd:string [Term] id: CHEBI:17245 name: carbon monoxide namespace: chebi_ontology alt_id: CHEBI:13281 alt_id: CHEBI:23013 alt_id: CHEBI:3282 alt_id: CHEBI:41526 def: "A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas." [] subset: 3_STAR synonym: "[CO]" RELATED [MolBase] synonym: "C#O" RELATED [ChEBI] synonym: "carbon monooxide" EXACT IUPAC_NAME [IUPAC] synonym: "CARBON MONOXIDE" EXACT [PDBeChem] synonym: "Carbon monoxide" EXACT [KEGG_COMPOUND] synonym: "carbon monoxide" EXACT IUPAC_NAME [IUPAC] synonym: "carbon(II) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "CO" RELATED [UniProt] synonym: "CO" RELATED [KEGG_COMPOUND] xref: Beilstein:1900508 "Beilstein" xref: Beilstein:3535285 "Beilstein" xref: Beilstein:3587264 "Beilstein" xref: CAS:630-08-0 "NIST Chemistry WebBook" xref: Gmelin:421 "Gmelin" xref: HMDB:HMDB0001361 xref: KEGG:C00237 xref: KEGG:D09706 xref: MetaCyc:CARBON-MONOXIDE xref: MolBase:753 xref: PDBeChem:CMO xref: PMID:10085152 "Europe PMC" xref: PMID:10679539 "Europe PMC" xref: PMID:11572959 "Europe PMC" xref: PMID:14527438 "Europe PMC" xref: PMID:14563665 "Europe PMC" xref: PMID:15127883 "Europe PMC" xref: PMID:15598489 "Europe PMC" xref: PMID:16371440 "Europe PMC" xref: PMID:16520836 "Europe PMC" xref: PMID:17041734 "Europe PMC" xref: PMID:18094356 "Europe PMC" xref: PMID:19909254 "Europe PMC" xref: PMID:23762709 "Europe PMC" xref: PMID:7022476 "Europe PMC" xref: PMID:8240252 "Europe PMC" xref: PMID:8620577 "Europe PMC" xref: UM-BBD_compID:c0369 "UM-BBD" xref: Wikipedia:Carbon_monoxide is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:23014 ! carbon oxide is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38500 ! EC 1.9.3.1 (cytochrome c oxidase) inhibitor relationship: has_role CHEBI:50183 ! P450 inhibitor relationship: has_role CHEBI:50406 ! probe relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:52214 ! ligand relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:58072 ! carbon monoxide(1+) 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/inchi "InChI=1S/CO/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UGFAIRIUMAVXCW-UHFFFAOYSA-N" 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 "[C-]#[O+]" 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 "Beilstein" xref: Gmelin:601779 "Gmelin" xref: HMDB:HMDB0001366 xref: KEGG:C15587 xref: Reaxys:3200 "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:17263 name: estrone namespace: chebi_ontology alt_id: CHEBI:14220 alt_id: CHEBI:23971 alt_id: CHEBI:4870 def: "A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17." [] subset: 3_STAR synonym: "3-Hydroxy-1,3,5(10)-estratrien-17-one" RELATED [KEGG_COMPOUND] synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC] synonym: "Estrone" EXACT [KEGG_COMPOUND] synonym: "estrone" EXACT [UniProt] synonym: "estrone" RELATED INN [DrugBank] synonym: "follicular hormone" RELATED [NIST_Chemistry_WebBook] synonym: "folliculin" RELATED [NIST_Chemistry_WebBook] synonym: "oestrone" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1915077 "ChemIDplus" xref: CAS:53-16-7 "ChemIDplus" xref: Drug_Central:3188 "DrugCentral" xref: DrugBank:DB00655 xref: Gmelin:542591 "Gmelin" xref: HMDB:HMDB0000145 xref: KEGG:C00468 xref: KEGG:D00067 xref: KNApSAcK:C00003663 xref: LINCS:LSM-3837 xref: LIPID_MAPS_instance:LMST02010004 "LIPID MAPS" xref: Patent:FR1305992 xref: Patent:US1967350 xref: Patent:US1967351 xref: PDBeChem:J3Z xref: PMID:11786692 "Europe PMC" xref: PMID:19610377 "Europe PMC" xref: PMID:23647561 "Europe PMC" xref: PMID:24390165 "Europe PMC" xref: PMID:24398390 "Europe PMC" xref: Reaxys:1915077 "Reaxys" xref: Wikipedia:Estrone is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:36834 ! 3-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50114 ! estrogen relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: has_role CHEBI:75771 ! mouse 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 "C18H22O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DNXHEGUUPJUMQT-CBZIJGRNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.36608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.16198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" 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 "Beilstein" xref: CAS:72-03-7 "NIST Chemistry WebBook" xref: Gmelin:1820 "Gmelin" xref: KEGG:C00163 xref: PMID:17951291 "Europe PMC" xref: PMID:18375549 "Europe PMC" xref: PMID:2647392 "Europe PMC" xref: UM-BBD_compID:c0277 "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: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 "Beilstein" xref: CAS:63-91-2 "NIST Chemistry WebBook" xref: Drug_Central:2144 "DrugCentral" xref: DrugBank:DB00120 xref: ECMDB:ECMDB00159 xref: Gmelin:50837 "Gmelin" xref: HMDB:HMDB0000159 xref: KEGG:C00079 xref: KEGG:D00021 xref: KNApSAcK:C00001386 xref: MetaCyc:PHE xref: PDBeChem:PHE xref: PMID:13945318 "Europe PMC" xref: PMID:16893175 "Europe PMC" xref: PMID:17784858 "Europe PMC" xref: PMID:21203787 "Europe PMC" xref: PMID:21956539 "Europe PMC" xref: PMID:22081386 "Europe PMC" xref: PMID:22112574 "Europe PMC" xref: PMID:22143120 "Europe PMC" xref: PMID:22209218 "Europe PMC" xref: PMID:22494897 "Europe PMC" xref: PMID:23836015 "Europe PMC" xref: PMID:24464217 "Europe PMC" xref: PMID:24733517 "Europe PMC" xref: PMID:24966042 "Europe PMC" xref: Reaxys:1910408 "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: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 "Beilstein" xref: CAS:62-53-3 "ChemIDplus" xref: DrugBank:DB06728 xref: Gmelin:2796 "Gmelin" xref: HMDB:HMDB0003012 xref: KEGG:C00292 xref: MetaCyc:ANILINE xref: PDBeChem:ANL xref: PMID:11304127 "Europe PMC" xref: PMID:17135213 "Europe PMC" xref: PMID:23821252 "Europe PMC" xref: PMID:3779628 "Europe PMC" xref: PMID:6205897 "Europe PMC" xref: Reaxys:605631 "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:17300 name: tetrachloroethene namespace: chebi_ontology alt_id: CHEBI:15216 alt_id: CHEBI:26890 alt_id: CHEBI:9471 def: "A chlorocarbon that is tetrachloro substituted ethene." [] subset: 3_STAR synonym: "1,1,2,2-tetrachloroethylene" RELATED [UM-BBD] synonym: "ethylene tetrachloride" RELATED [ChemIDplus] synonym: "PCE" RELATED [KEGG_COMPOUND] synonym: "PERC" RELATED [NIST_Chemistry_WebBook] synonym: "Perchloroethylene" RELATED [KEGG_COMPOUND] synonym: "perchloroethylene" RELATED [ChEBI] synonym: "PERK" RELATED [ChemIDplus] synonym: "Tetrachloraethen" RELATED [ChEBI] synonym: "tetrachlorethylene" RELATED [ChemIDplus] synonym: "Tetrachloroethene" EXACT [KEGG_COMPOUND] synonym: "tetrachloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "tetrachloroethene" EXACT [UniProt] synonym: "tetrachloroethylene" RELATED [ChemIDplus] synonym: "tetrachloroethylene" RELATED [ChEBI] xref: Beilstein:1304635 "Beilstein" xref: CAS:127-18-4 "KEGG COMPOUND" xref: Drug_Central:3587 "DrugCentral" xref: Gmelin:101142 "Gmelin" xref: HMDB:HMDB0041980 xref: KEGG:C06789 xref: LINCS:LSM-37168 xref: MetaCyc:TETRACHLOROETHENE xref: PMID:23416178 "Europe PMC" xref: PMID:23466729 "Europe PMC" xref: PMID:25042713 "Europe PMC" xref: PMID:25605280 "Europe PMC" xref: PMID:25690329 "Europe PMC" xref: Reaxys:1304635 "Reaxys" xref: UM-BBD_compID:c0004 "UM-BBD" xref: Wikipedia:Tetrachloroethene is_a: CHEBI:23142 ! chloroethenes is_a: CHEBI:39226 ! chlorocarbon relationship: has_role CHEBI:50909 ! nephrotoxic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2Cl4/c3-1(4)2(5)6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYTYCFOTNPOANT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.83220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.87541" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)=C(Cl)Cl" xsd:string [Term] id: CHEBI:17303 name: morphine namespace: chebi_ontology alt_id: CHEBI:14622 alt_id: CHEBI:25419 alt_id: CHEBI:44202 alt_id: CHEBI:7001 def: "A morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy)." [] subset: 3_STAR synonym: "(-)-morphine" RELATED [ChemIDplus] synonym: "(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol" RELATED [ChEBI] synonym: "(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol" RELATED [NIST_Chemistry_WebBook] synonym: "(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol" RELATED [ChemIDplus] synonym: "(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL" RELATED [PDBeChem] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC] synonym: "morfina" RELATED [ChEBI] synonym: "Morphia" RELATED [ChemIDplus] synonym: "Morphin" RELATED [ChemIDplus] synonym: "Morphine" EXACT [KEGG_COMPOUND] synonym: "morphinum" RELATED [ChemIDplus] synonym: "morphium" RELATED [ChemIDplus] xref: Beilstein:93704 "Beilstein" xref: CAS:57-27-2 "KEGG COMPOUND" xref: Drug_Central:1845 "DrugCentral" xref: DrugBank:DB00295 xref: KEGG:C01516 xref: KEGG:D08233 xref: KNApSAcK:C00001889 xref: MetaCyc:MORPHINE xref: PDB:1Q0Y xref: PDBeChem:MOI xref: PMID:12593758 "Europe PMC" xref: PMID:15019787 "Europe PMC" xref: PMID:17171884 "Europe PMC" xref: PMID:17667569 "Europe PMC" xref: PMID:19371311 "Europe PMC" xref: PMID:20071451 "Europe PMC" xref: PMID:23292329 "Europe PMC" xref: PMID:23325235 "Europe PMC" xref: PMID:23555556 "Europe PMC" xref: PMID:23927484 "Europe PMC" xref: PMID:23988259 "Europe PMC" xref: PMID:24096538 "Europe PMC" xref: PMID:24306419 "Europe PMC" xref: PMID:27735107 "Europe PMC" xref: PMID:27815868 "Europe PMC" xref: PMID:27866460 "Europe PMC" xref: PMID:29368335 "Europe PMC" xref: PMID:9231550 "Europe PMC" xref: Reaxys:93704 "Reaxys" xref: VSDB:2982 xref: Wikipedia:Morphine is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:50996 ! tertiary amino compound relationship: has_parent_hydride CHEBI:35649 ! morphinan relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38867 ! anaesthetic relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_base_of CHEBI:58097 ! morphine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H19NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BQJCRHHNABKAKU-KBQPJGBKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.33770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.13649" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" 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 "Beilstein" xref: CAS:69-79-4 "NIST Chemistry WebBook" xref: DrugBank:DB03323 xref: KEGG:C00208 xref: KEGG:D00044 xref: KEGG:G00275 xref: KNApSAcK:C00001140 xref: PMID:16332759 "Europe PMC" xref: PMID:17723085 "Europe PMC" xref: PMID:22094343 "Europe PMC" xref: PMID:22185612 "Europe PMC" xref: PMID:22246222 "Europe PMC" xref: PMID:22252265 "Europe PMC" xref: PMID:22411612 "Europe PMC" xref: PMID:22424089 "Europe PMC" xref: PMID:22451670 "Europe PMC" xref: PMID:22469630 "Europe PMC" xref: PMID:22529943 "Europe PMC" xref: PMID:22573161 "Europe PMC" xref: PMID:22669197 "Europe PMC" xref: Reaxys:1292747 "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:17322 name: chloric acid namespace: chebi_ontology alt_id: CHEBI:23113 alt_id: CHEBI:3607 subset: 3_STAR synonym: "[ClO2(OH)]" RELATED [IUPAC] synonym: "Chlorate" RELATED [KEGG_COMPOUND] synonym: "Chloric acid" EXACT [KEGG_COMPOUND] synonym: "chloric acid" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorsaeure" RELATED [ChEBI] synonym: "HClO3" RELATED [IUPAC] synonym: "hydroxidodioxidochlorine" EXACT IUPAC_NAME [IUPAC] xref: CAS:7790-93-4 "NIST Chemistry WebBook" xref: Gmelin:1492 "Gmelin" xref: KEGG:C01485 xref: PDBeChem:LCO is_a: CHEBI:33426 ! chlorine oxoacid relationship: is_conjugate_acid_of CHEBI:49709 ! chlorate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClHO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XTEGARKTQYYJKE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.45884" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "83.96142" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OCl(=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 "388.09680" 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[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17336 name: all-trans-retinol namespace: chebi_ontology alt_id: CHEBI:12783 alt_id: CHEBI:22349 alt_id: CHEBI:8816 def: "A retinol in which all four exocyclic double bonds have E- (trans-) geometry." [] subset: 3_STAR synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC] synonym: "all-trans-Retinol" EXACT [KEGG_COMPOUND] synonym: "all-trans-retinol" EXACT [UniProt] synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-retinyl alcohol" RELATED [ChemIDplus] synonym: "all-trans-vitamin A alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Alphalin" RELATED [ChemIDplus] synonym: "Chocola A" RELATED [ChemIDplus] synonym: "Retinol" RELATED [KEGG_COMPOUND] synonym: "Vitamin A" RELATED [KEGG_COMPOUND] synonym: "Vitamin A1" RELATED [KEGG_COMPOUND] xref: Beilstein:403040 "Beilstein" xref: CAS:11103-57-4 "KEGG COMPOUND" xref: CAS:68-26-8 "NIST Chemistry WebBook" xref: Drug_Central:2831 "DrugCentral" xref: DrugBank:DB00162 xref: Gmelin:247497 "Gmelin" xref: KEGG:C00473 xref: KEGG:C17276 xref: KEGG:D00069 xref: KEGG:D06543 xref: LIPID_MAPS_instance:LMPR01090000 "LIPID MAPS" xref: LIPID_MAPS_instance:LMPR01090001 "LIPID MAPS" xref: PDBeChem:RTL xref: Wikipedia:Vitamin_A is_a: CHEBI:134394 ! primary allylic alcohol is_a: CHEBI:50211 ! retinol relationship: has_role CHEBI:75771 ! mouse metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPIPGXGPPPQFEQ-OVSJKPMPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.45160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.22967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/CO" xsd:string [Term] id: CHEBI:17345 name: guanosine 5'-monophosphate namespace: chebi_ontology alt_id: CHEBI:13341 alt_id: CHEBI:14381 alt_id: CHEBI:24449 alt_id: CHEBI:24450 alt_id: CHEBI:40119 alt_id: CHEBI:42647 alt_id: CHEBI:42831 alt_id: CHEBI:42887 alt_id: CHEBI:42979 alt_id: CHEBI:47450 alt_id: CHEBI:5228 def: "A purine ribonucleoside 5'-monophosphate having guanine as the nucleobase." [] subset: 3_STAR synonym: "5'-GMP" RELATED [ChemIDplus] synonym: "5'-guanylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "GMP" RELATED [KEGG_COMPOUND] synonym: "Guanosine 5'-monophosphate" EXACT [KEGG_COMPOUND] synonym: "Guanosine 5'-phosphate" RELATED [KEGG_COMPOUND] synonym: "Guanosine monophosphate" RELATED [KEGG_COMPOUND] synonym: "guanosine-5'-monophosphate" RELATED [PDBeChem] synonym: "Guanylic acid" RELATED [KEGG_COMPOUND] synonym: "pG" RELATED [ChEBI] xref: CAS:85-32-5 "KEGG COMPOUND" xref: DrugBank:DB01972 xref: HMDB:HMDB0001397 xref: KEGG:C00144 xref: KNApSAcK:C00019635 xref: MetaCyc:GMP xref: PDBeChem:5GP xref: PMID:11233304 "Europe PMC" xref: PMID:11670950 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:2559771 "Europe PMC" xref: PMID:3569407 "Europe PMC" xref: Reaxys:59430 "Reaxys" xref: Wikipedia:Guanosine_monophosphate is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate is_a: CHEBI:37121 ! guanosine 5'-phosphate 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:58115 ! guanosine 5'-monophosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14N5O8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RQFCJASXJCIDSX-UUOKFMHZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "363.22082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "363.05800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:17347 name: testosterone namespace: chebi_ontology alt_id: CHEBI:15214 alt_id: CHEBI:26883 alt_id: CHEBI:45798 alt_id: CHEBI:9461 def: "An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.." [] subset: 3_STAR synonym: "17beta-Hydroxy-4-androsten-3-one" RELATED [KEGG_COMPOUND] synonym: "17beta-hydroxy-4-androsten-3-one" RELATED [ChEBI] synonym: "17beta-hydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "4-androsten-17beta-ol-3-one" RELATED [NIST_Chemistry_WebBook] synonym: "Androderm" RELATED [ChemIDplus] synonym: "Testosteron" RELATED [ChemIDplus] synonym: "testosterona" RELATED INN [ChemIDplus] synonym: "TESTOSTERONE" EXACT [PDBeChem] synonym: "Testosterone" EXACT [KEGG_COMPOUND] synonym: "testosterone" EXACT [UniProt] synonym: "testosterone" RELATED INN [ChemIDplus] synonym: "testosteronum" RELATED INN [ChemIDplus] xref: Beilstein:1915399 "Beilstein" xref: Beilstein:3653705 "Beilstein" xref: CAS:58-22-0 "KEGG COMPOUND" xref: Drug_Central:2607 "DrugCentral" xref: DrugBank:DB00624 xref: Gmelin:538843 "Gmelin" xref: HMDB:HMDB0000234 xref: KEGG:C00535 xref: KEGG:D00075 xref: KNApSAcK:C00003675 xref: LIPID_MAPS_instance:LMST02020002 "LIPID MAPS" xref: PDBeChem:TES xref: PMID:10438974 "Europe PMC" xref: PMID:11786693 "Europe PMC" xref: PMID:18900503 "Europe PMC" xref: PMID:24498482 "Europe PMC" xref: Reaxys:1915399 "Reaxys" xref: Wikipedia:Testosterone is_a: CHEBI:131621 ! C19-steroid is_a: CHEBI:35343 ! 17beta-hydroxy steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid is_a: CHEBI:50402 ! androstanoid relationship: has_role CHEBI:50113 ! androgen relationship: has_role CHEBI:75771 ! mouse 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 "C19H28O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUMGGOZAMZWBJJ-DYKIIFRCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "288.42440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "288.20893" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]" xsd:string [Term] id: CHEBI:17351 name: linoleic acid namespace: chebi_ontology alt_id: CHEBI:25047 alt_id: CHEBI:42395 alt_id: CHEBI:6479 def: "An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry." [] subset: 3_STAR synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [KEGG_COMPOUND] synonym: "9Z,12Z-octadecadienoic acid" RELATED [LIPID_MAPS] synonym: "acide cis-linoleique" RELATED [ChEBI] synonym: "acide linoleique" RELATED [ChEBI] synonym: "acido linoleico" RELATED [ChEBI] synonym: "all-cis-9,12-octadecadienoic acid" RELATED [ChEBI] synonym: "C18:2 9c, 12c omega6 todos cis-9,12-octadienoico" RELATED [ChEBI] synonym: "C18:2, n-6,9 all-cis" RELATED [ChEBI] synonym: "cis,cis-9,12-octadecadienoic acid" RELATED [ChEBI] synonym: "cis,cis-linoleic acid" RELATED [ChEBI] synonym: "cis,cis-linoleic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [ChemIDplus] synonym: "LA" RELATED [ChEBI] synonym: "LINOLEIC ACID" EXACT [PDBeChem] synonym: "Linoleic acid" EXACT [KEGG_COMPOUND] synonym: "linolic acid" RELATED [ChEBI] xref: Beilstein:1727101 "Beilstein" xref: CAS:60-33-3 "NIST Chemistry WebBook" xref: Drug_Central:3323 "DrugCentral" xref: Gmelin:57557 "Gmelin" xref: HMDB:HMDB0000673 xref: KEGG:C01595 xref: KNApSAcK:C00001224 xref: LIPID_MAPS_instance:LMFA01030120 "LIPID MAPS" xref: MetaCyc:LINOLEIC_ACID xref: PDBeChem:EIC xref: PMID:11113630 "Europe PMC" xref: PMID:11304127 "Europe PMC" xref: PMID:11322990 "Europe PMC" xref: PMID:14667063 "Europe PMC" xref: PMID:14993245 "Europe PMC" xref: PMID:15115315 "Europe PMC" xref: PMID:15642793 "Europe PMC" xref: PMID:15969511 "Europe PMC" xref: PMID:16254037 "Europe PMC" xref: PMID:16563718 "Europe PMC" xref: PMID:17647039 "Europe PMC" xref: PMID:18044828 "Europe PMC" xref: PMID:18990554 "Europe PMC" xref: PMID:19628674 "Europe PMC" xref: PMID:19936816 "Europe PMC" xref: PMID:23900039 "Europe PMC" xref: PMID:24081493 "Europe PMC" xref: PMID:6205897 "Europe PMC" xref: Reaxys:1727101 "Reaxys" xref: Wikipedia:Linoleic_acid is_a: CHEBI:25627 ! octadecadienoic acid is_a: CHEBI:36009 ! omega-6 fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:30245 ! linoleate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OYHQOLUKZRVURQ-HZJYTTRNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "280.44550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:17354 name: 16beta-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:11334 alt_id: CHEBI:19166 alt_id: CHEBI:779 def: "A 16-hydroxy steroid in which the hydroxy group at position 16 has a beta-configuration." [] subset: 3_STAR synonym: "16beta-hydroxy steroids" RELATED [ChEBI] synonym: "16beta-Hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "a 16beta-hydroxysteroid" RELATED [UniProt] xref: KEGG:C03050 xref: MetaCyc:16-BETA-HYDROXYSTEROID is_a: CHEBI:36840 ! 16-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([C@H](C3)O)*)(C)CC1)CCC4C2(CCCC4)C" xsd:string [Term] id: CHEBI:17356 name: 2-acetamidofluorene namespace: chebi_ontology alt_id: CHEBI:11494 alt_id: CHEBI:19431 alt_id: CHEBI:40645 alt_id: CHEBI:981 def: "The parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene." [] subset: 3_STAR synonym: "2-(Acetylamino)fluorene" RELATED [ChemIDplus] synonym: "2-AAF" RELATED [NIST_Chemistry_WebBook] synonym: "2-Acetamidofluorene" EXACT [KEGG_COMPOUND] synonym: "2-acetamidofluorene" EXACT [UniProt] synonym: "2-Acetaminofluorene" RELATED [ChemIDplus] synonym: "2-Acetoaminofluorene" RELATED [ChemIDplus] synonym: "2-Acetylaminofluorene" RELATED [ChemIDplus] synonym: "2-ACETYLAMINOFLUORENE-3-YL" RELATED [PDBeChem] synonym: "2-FAA" RELATED [NIST_Chemistry_WebBook] synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-2-Fluorenylacetamide" RELATED [KEGG_COMPOUND] synonym: "N-Acetyl-2-aminofluorene" RELATED [ChemIDplus] synonym: "N-fluoren-2-ylacetamide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2807677 "Beilstein" xref: CAS:53-96-3 "NIST Chemistry WebBook" xref: KEGG:C02778 xref: LINCS:LSM-37153 xref: PDBeChem:AFF xref: PMID:15380103 "Europe PMC" xref: PMID:17434228 "Europe PMC" xref: PMID:21417629 "Europe PMC" xref: PMID:21668357 "Europe PMC" xref: PMID:22514719 "Europe PMC" xref: PMID:23536516 "Europe PMC" xref: PMID:24021430 "Europe PMC" xref: PMID:7151044 "Europe PMC" xref: Reaxys:2807677 "Reaxys" xref: Wikipedia:2-Acetylaminofluorene is_a: CHEBI:19432 ! 2-acetamidofluorenes relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:53000 ! epitope relationship: has_role CHEBI:64911 ! antimitotic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H13NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CZIHNRWJTSTCEX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.09971" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(NC=1C=C2C(C=3C(C2)=CC=CC3)=CC1)C" xsd:string [Term] id: CHEBI:17359 name: sulfite namespace: chebi_ontology alt_id: CHEBI:15139 alt_id: CHEBI:45548 def: "Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite." [] 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 "ChemIDplus" xref: Gmelin:1449 "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:17362 name: quinoline namespace: chebi_ontology alt_id: CHEBI:15007 alt_id: CHEBI:8727 def: "The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring." [] subset: 3_STAR synonym: "benzo[b]pyridine" RELATED [NIST_Chemistry_WebBook] synonym: "Chinolin" RELATED [NIST_Chemistry_WebBook] synonym: "Quinoline" EXACT [KEGG_COMPOUND] synonym: "quinoline" EXACT [UniProt] synonym: "quinoline" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:107477 "Beilstein" xref: CAS:91-22-5 "NIST Chemistry WebBook" xref: Gmelin:27201 "Gmelin" xref: HMDB:HMDB0033731 xref: KEGG:C06413 xref: KNApSAcK:C00026478 xref: MetaCyc:QUINOLINE xref: PMID:16406213 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:107477 "Reaxys" xref: Wikipedia:Quinoline is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:50893 ! azaarene is_a: CHEBI:52362 ! ortho-fused heteroarene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H7N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SMWDFEZZVXVKRB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.15860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.05785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2ncccc2c1" 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 "Beilstein" xref: CAS:1783-96-6 "NIST Chemistry WebBook" xref: DrugBank:DB02655 xref: Gmelin:602084 "Gmelin" xref: HMDB:HMDB0006483 xref: KEGG:C00402 xref: MetaCyc:CPD-302 xref: PDBeChem:DAS xref: PMID:11419736 "Europe PMC" xref: PMID:17118457 "Europe PMC" xref: PMID:17407322 "Europe PMC" xref: PMID:18318836 "Europe PMC" xref: PMID:19860889 "Europe PMC" xref: Reaxys:1723529 "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:17375 name: (2S)-2-hydroxy monocarboxylic acid namespace: chebi_ontology alt_id: CHEBI:11031 alt_id: CHEBI:18737 alt_id: CHEBI:378 alt_id: CHEBI:381 def: "A 2-hydroxy monocarboxylic acid in which the carbon at position 2 has (S)-configuration." [] subset: 3_STAR synonym: "(2S)-2-hydroxy monocarboxylic acids" RELATED [ChEBI] synonym: "(S)-2-Hydroxy acid" RELATED [KEGG_COMPOUND] synonym: "(S)-2-hydroxy acid" RELATED [UniProt] synonym: "(S)-2-Hydroxyalkanoic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-2-Hydroxycarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-2-Hydroxymonocarboxylic acid" RELATED [KEGG_COMPOUND] is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58123 ! (2S)-2-hydroxy monocarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.00822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](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 "Beilstein" xref: CAS:109-52-4 "KEGG COMPOUND" xref: DrugBank:DB02406 xref: Gmelin:26714 "Gmelin" xref: HMDB:HMDB0000892 xref: KEGG:C00803 xref: KNApSAcK:C00001208 xref: LIPID_MAPS_instance:LMFA01010005 "LIPID MAPS" xref: PDBeChem:LEA xref: PDBeChem:PEI xref: PMID:20507156 "Europe PMC" xref: PPDB:3130 xref: Reaxys:969454 "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: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 "Beilstein" xref: CAS:60-92-4 "NIST Chemistry WebBook" xref: DrugBank:DB02527 xref: HMDB:HMDB0000058 xref: KEGG:C00575 xref: KNApSAcK:C00001497 xref: MetaCyc:CAMP xref: PDBeChem:CMP xref: PMID:16295522 "Europe PMC" xref: PMID:18372334 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:52645 "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:17497 name: glycolic acid namespace: chebi_ontology alt_id: CHEBI:24390 alt_id: CHEBI:42865 alt_id: CHEBI:5475 def: "A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated." [] subset: 3_STAR synonym: "2-Hydroxyacetic acid" RELATED [ChemIDplus] synonym: "2-Hydroxyethanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Hydroxyacetic acid" RELATED [HMDB] synonym: "alpha-hydroxyacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "GLYCOLIC ACID" EXACT [PDBeChem] synonym: "Glycolic acid" EXACT [KEGG_COMPOUND] synonym: "Glycollic acid" RELATED [ChemIDplus] synonym: "HOCH2COOH" RELATED [NIST_Chemistry_WebBook] synonym: "Hydroxyacetic acid" RELATED [KEGG_COMPOUND] synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Hydroxyethanoic acid" RELATED [ChemIDplus] xref: CAS:79-14-1 "ChemIDplus" xref: Drug_Central:4645 "DrugCentral" xref: HMDB:HMDB0000115 xref: KEGG:C00160 xref: KNApSAcK:C00007461 xref: LIPID_MAPS_instance:LMFA01050148 "LIPID MAPS" xref: MetaCyc:GLYCOLLATE xref: PDBeChem:GOA xref: PMID:14585457 "Europe PMC" xref: PMID:15662707 "Europe PMC" xref: PMID:15716481 "Europe PMC" xref: PMID:15716482 "Europe PMC" xref: PMID:18498500 "Europe PMC" xref: PMID:19025792 "Europe PMC" xref: PMID:21950544 "Europe PMC" xref: PMID:22044748 "Europe PMC" xref: PMID:22128110 "Europe PMC" xref: PMID:22360337 "Europe PMC" xref: PMID:22421647 "Europe PMC" xref: Reaxys:1209322 "Reaxys" xref: Wikipedia:Glycolic_acid is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:50176 ! keratolytic drug relationship: is_conjugate_acid_of CHEBI:29805 ! glycolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMRFAOFKBGASW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.05136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.01604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)=O" xsd:string [Term] id: CHEBI:17499 name: hydrogen donor namespace: chebi_ontology alt_id: CHEBI:13233 alt_id: CHEBI:15018 alt_id: CHEBI:8785 def: "A molecular entity that can undergo oxidation by the loss of hydrogen atom(s)." [] subset: 3_STAR synonym: "AH2" RELATED [UniProt] synonym: "AH2" RELATED [KEGG_COMPOUND] synonym: "Donor" RELATED [KEGG_COMPOUND] synonym: "Hydrogen-donor" RELATED [KEGG_COMPOUND] synonym: "Reduced acceptor" RELATED [KEGG_COMPOUND] xref: KEGG:C00030 is_a: CHEBI:15022 ! electron donor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "2.016" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "2.01565" 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 "Beilstein" xref: CAS:57-12-5 "KEGG COMPOUND" xref: Gmelin:89 "Gmelin" xref: HMDB:HMDB0002084 xref: KEGG:C00177 xref: MetaCyc:CPD-13584 xref: PDBeChem:CYN xref: PMID:11386635 "Europe PMC" xref: PMID:14871577 "Europe PMC" xref: PMID:17554165 "Europe PMC" xref: PMID:7839575 "Europe PMC" xref: Reaxys:1900509 "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: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 "Beilstein" xref: CAS:71-52-3 "ChemIDplus" xref: Gmelin:49249 "Gmelin" xref: HMDB:HMDB0000595 xref: KEGG:C00288 xref: MetaCyc:HCO3 xref: PDBeChem:BCT xref: PMID:17215880 "Europe PMC" xref: PMID:17505962 "Europe PMC" xref: PMID:18439416 "Europe PMC" xref: PMID:28732801 "Europe PMC" xref: PMID:29150416 "Europe PMC" xref: PMID:29460248 "Europe PMC" xref: PMID:29466234 "Europe PMC" xref: PMID:4208463 "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 "Beilstein" xref: CAS:52-90-4 "KEGG COMPOUND" xref: Drug_Central:769 "DrugCentral" xref: DrugBank:DB00151 xref: ECMDB:ECMDB00574 xref: Gmelin:49991 "Gmelin" xref: HMDB:HMDB0000574 xref: KEGG:C00097 xref: KEGG:D00026 xref: KNApSAcK:C00001351 xref: MetaCyc:CYS xref: PDBeChem:CYS xref: PMID:11732994 "Europe PMC" xref: PMID:13761469 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: Reaxys:1721408 "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:17563 name: phthalate(2-) namespace: chebi_ontology alt_id: CHEBI:14831 alt_id: CHEBI:26090 def: "A phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid." [] subset: 3_STAR synonym: "1,2-benzenedicarboxylate" RELATED [ChEBI] synonym: "benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "phthalate" RELATED [UniProt] xref: Beilstein:3906509 "Beilstein" xref: CAS:3198-29-6 "ChemIDplus" xref: Gmelin:3530 "Gmelin" xref: KEGG:C01606 xref: Reaxys:3906509 "Reaxys" xref: UM-BBD_compID:c0181 "UM-BBD" is_a: CHEBI:26092 ! phthalate relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:30800 ! phthalate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNGIFLGASWRNHJ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.11496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.01206" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1ccccc1C([O-])=O" 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 "Beilstein" xref: CAS:66-22-8 "NIST Chemistry WebBook" xref: DrugBank:DB03419 xref: Gmelin:2896 "Gmelin" xref: HMDB:HMDB0000300 xref: KEGG:C00106 xref: KEGG:D00027 xref: KNApSAcK:C00001513 xref: MetaCyc:URACIL xref: PDBeChem:URA xref: PMID:11279060 "Europe PMC" xref: PMID:12855717 "Europe PMC" xref: PMID:15274295 "Europe PMC" xref: PMID:16834123 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:18533995 "Europe PMC" xref: PMID:18815805 "Europe PMC" xref: PMID:19175333 "Europe PMC" xref: PMID:22020693 "Europe PMC" xref: PMID:22074393 "Europe PMC" xref: PMID:22120518 "Europe PMC" xref: PMID:22171528 "Europe PMC" xref: PMID:22237209 "Europe PMC" xref: PMID:22299724 "Europe PMC" xref: PMID:22356544 "Europe PMC" xref: PMID:22447672 "Europe PMC" xref: PMID:22483865 "Europe PMC" xref: PMID:22567906 "Europe PMC" xref: PMID:22685418 "Europe PMC" xref: PMID:3654008 "Europe PMC" xref: Reaxys:606623 "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: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 "Beilstein" xref: CAS:108-88-3 "ChemIDplus" xref: DrugBank:DB01900 xref: Gmelin:2456 "Gmelin" xref: KEGG:C01455 xref: PDBeChem:MBN xref: PMID:11182169 "Europe PMC" xref: PMID:11314682 "Europe PMC" xref: PMID:11846266 "Europe PMC" xref: PMID:11991009 "Europe PMC" xref: PMID:12062755 "Europe PMC" xref: PMID:12213539 "Europe PMC" xref: PMID:12237258 "Europe PMC" xref: PMID:12784113 "Europe PMC" xref: PMID:12876426 "Europe PMC" xref: PMID:14512097 "Europe PMC" xref: PMID:14559343 "Europe PMC" xref: PMID:14605898 "Europe PMC" xref: PMID:15015825 "Europe PMC" xref: PMID:15019953 "Europe PMC" xref: PMID:15119846 "Europe PMC" xref: PMID:15193425 "Europe PMC" xref: PMID:15542760 "Europe PMC" xref: PMID:15567510 "Europe PMC" xref: PMID:15695158 "Europe PMC" xref: PMID:15796064 "Europe PMC" xref: PMID:16316648 "Europe PMC" xref: PMID:16348226 "Europe PMC" xref: PMID:16601996 "Europe PMC" xref: PMID:17145141 "Europe PMC" xref: PMID:17175136 "Europe PMC" xref: PMID:17497535 "Europe PMC" xref: PMID:17725881 "Europe PMC" xref: PMID:18397809 "Europe PMC" xref: PMID:18832024 "Europe PMC" xref: PMID:19261054 "Europe PMC" xref: PMID:19384711 "Europe PMC" xref: PMID:19429395 "Europe PMC" xref: PMID:19635754 "Europe PMC" xref: PMID:19765629 "Europe PMC" xref: PMID:19825861 "Europe PMC" xref: PMID:19928203 "Europe PMC" xref: PMID:19969016 "Europe PMC" xref: PMID:20347282 "Europe PMC" xref: PMID:20837561 "Europe PMC" xref: PMID:21430649 "Europe PMC" xref: PMID:21655021 "Europe PMC" xref: PMID:21731073 "Europe PMC" xref: PMID:21802510 "Europe PMC" xref: PMID:21840036 "Europe PMC" xref: Reaxys:635760 "Reaxys" xref: UM-BBD_compID:c0114 "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:17590 name: octane namespace: chebi_ontology alt_id: CHEBI:14680 alt_id: CHEBI:25465 alt_id: CHEBI:25645 alt_id: CHEBI:44621 alt_id: CHEBI:7723 def: "A straight chain alkane composed of 8 carbon atoms." [] subset: 3_STAR synonym: "CH3-[CH2]6-CH3" RELATED [IUPAC] synonym: "N-OCTANE" RELATED [PDBeChem] synonym: "n-Octane" RELATED [KEGG_COMPOUND] synonym: "n-Oktan" RELATED [ChEBI] synonym: "Octane" EXACT [KEGG_COMPOUND] synonym: "octane" EXACT IUPAC_NAME [IUPAC] synonym: "octane" EXACT [UniProt] synonym: "Oktan" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1696875 "Beilstein" xref: CAS:111-65-9 "ChemIDplus" xref: DrugBank:DB02440 xref: Gmelin:82412 "Gmelin" xref: HMDB:HMDB0001485 xref: KEGG:C01387 xref: LIPID_MAPS_instance:LMFA11000002 "LIPID MAPS" xref: MetaCyc:CPD-148 xref: PDBeChem:OCT xref: PMID:11255151 "Europe PMC" xref: PMID:24354334 "Europe PMC" xref: Reaxys:1696875 "Reaxys" xref: UM-BBD_compID:c0044 "UM-BBD" xref: Wikipedia:Octane is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:35703 ! xenobiotic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVMXDCGIABBOFY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.22852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.14085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC" xsd:string [Term] id: CHEBI:175901 name: gemcitabine namespace: chebi_ontology alt_id: CHEBI:42752 alt_id: CHEBI:5295 def: "A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer." [] subset: 3_STAR synonym: "2',2'-Difluorodeoxycytidine" RELATED [ChemIDplus] synonym: "2'-Deoxy-2',2'-difluorocytidine" RELATED [ChemIDplus] synonym: "2'-deoxy-2',2'-difluorocytidine" EXACT IUPAC_NAME [IUPAC] synonym: "4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one" RELATED [ChEMBL] synonym: "gemcitabina" RELATED INN [DrugBank] synonym: "gemcitabine" RELATED INN [KEGG_DRUG] synonym: "gemcitabinum" RELATED INN [DrugBank] xref: Beilstein:5382060 "Beilstein" xref: CAS:95058-81-4 "ChemIDplus" xref: Drug_Central:1283 "DrugCentral" xref: DrugBank:DB00441 xref: KEGG:C07650 xref: KEGG:D02368 xref: LINCS:LSM-5333 xref: Patent:EP1939198 xref: Patent:EP2108368 xref: Patent:EP2275135 xref: Patent:GB2136425 xref: Patent:US2009124797 xref: Patent:US2010111852 xref: Patent:US4808614 xref: PDBeChem:GEO xref: PMID:11034044 "Europe PMC" xref: PMID:11061612 "Europe PMC" xref: PMID:11088063 "Europe PMC" xref: PMID:11122828 "Europe PMC" xref: PMID:11132538 "Europe PMC" xref: PMID:11142482 "Europe PMC" xref: PMID:11221019 "Europe PMC" xref: PMID:11356111 "ChEMBL" xref: PMID:11374818 "Europe PMC" xref: PMID:11489002 "Europe PMC" xref: PMID:11504793 "Europe PMC" xref: PMID:11510027 "Europe PMC" xref: PMID:11585734 "Europe PMC" xref: PMID:11595724 "Europe PMC" xref: PMID:11807603 "Europe PMC" xref: PMID:11859947 "Europe PMC" xref: PMID:11901308 "Europe PMC" xref: PMID:12057041 "Europe PMC" xref: PMID:12057046 "Europe PMC" xref: PMID:12057157 "Europe PMC" xref: PMID:12115355 "Europe PMC" xref: PMID:12142097 "Europe PMC" xref: PMID:12520460 "Europe PMC" xref: PMID:12571808 "Europe PMC" xref: PMID:12722678 "Europe PMC" xref: PMID:12722691 "Europe PMC" xref: PMID:12743987 "Europe PMC" xref: PMID:12761494 "Europe PMC" xref: PMID:12798170 "Europe PMC" xref: PMID:12917815 "Europe PMC" xref: PMID:12954073 "Europe PMC" xref: PMID:14606642 "Europe PMC" xref: PMID:14653877 "Europe PMC" xref: PMID:14720338 "Europe PMC" xref: PMID:15131028 "Europe PMC" xref: PMID:15160243 "Europe PMC" xref: PMID:15221904 "Europe PMC" xref: PMID:15282439 "Europe PMC" xref: PMID:15297392 "Europe PMC" xref: PMID:15542781 "Europe PMC" xref: PMID:15637766 "Europe PMC" xref: PMID:15744590 "Europe PMC" xref: PMID:16001951 "Europe PMC" xref: PMID:16041610 "Europe PMC" xref: PMID:16080557 "Europe PMC" xref: PMID:16143373 "Europe PMC" xref: PMID:16149285 "Europe PMC" xref: PMID:16317298 "Europe PMC" xref: PMID:16500746 "Europe PMC" xref: PMID:16555971 "Europe PMC" xref: PMID:16584929 "Europe PMC" xref: PMID:16807461 "Europe PMC" xref: PMID:16807463 "Europe PMC" xref: PMID:16894289 "Europe PMC" xref: PMID:16905983 "Europe PMC" xref: PMID:17101674 "ChEMBL" xref: PMID:17296311 "Europe PMC" xref: PMID:17296587 "Europe PMC" xref: PMID:17347561 "Europe PMC" xref: PMID:17429628 "Europe PMC" xref: PMID:17460420 "Europe PMC" xref: PMID:17602464 "ChEMBL" xref: PMID:17639396 "Europe PMC" xref: PMID:17887663 "ChEMBL" xref: PMID:17939651 "ChEMBL" xref: PMID:17941128 "Europe PMC" xref: PMID:17987263 "Europe PMC" xref: PMID:18035967 "Europe PMC" xref: PMID:18050344 "Europe PMC" xref: PMID:18086345 "Europe PMC" xref: PMID:18166944 "Europe PMC" xref: PMID:18186604 "ChEMBL" xref: PMID:18257544 "ChEMBL" xref: PMID:18348652 "Europe PMC" xref: PMID:18773046 "Europe PMC" xref: PMID:18789834 "Europe PMC" xref: PMID:18819792 "Europe PMC" xref: PMID:18981552 "Europe PMC" xref: PMID:19034448 "Europe PMC" xref: PMID:19177022 "Europe PMC" xref: PMID:19399788 "Europe PMC" xref: PMID:19839926 "Europe PMC" xref: PMID:19879060 "Europe PMC" xref: PMID:22763439 "Europe PMC" xref: PMID:28594276 "Europe PMC" xref: PMID:28608357 "Europe PMC" xref: PMID:28912244 "Europe PMC" xref: Reaxys:5382060 "Reaxys" xref: Wikipedia:Gemcitabine is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:132992 ! radiosensitizing agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:36044 ! antiviral drug relationship: has_role CHEBI:47868 ! photosensitizing agent relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: has_role CHEBI:74213 ! EC 1.17.4.1 (ribonucleoside-diphosphate reductase) 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 "C9H11F2N3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SDUQYLNIPVEERB-QPPQHZFASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.19810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.07176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1" 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:17594 name: hydroquinone namespace: chebi_ontology alt_id: CHEBI:14416 alt_id: CHEBI:24645 alt_id: CHEBI:5793 def: "A benzenediol comprising benzene core carrying two hydroxy substituents para to each other." [] subset: 3_STAR synonym: "1,4-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "1,4-Dihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "4-Hydroxyphenol" RELATED [KEGG_COMPOUND] synonym: "Benzene-1,4-diol" RELATED [KEGG_COMPOUND] synonym: "benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Eldoquin" RELATED [ChemIDplus] synonym: "Hydroquinone" EXACT [KEGG_COMPOUND] synonym: "hydroquinone" EXACT [UniProt] synonym: "p-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "p-Hydroquinone" RELATED [KEGG_COMPOUND] synonym: "p-hydroxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "Quinol" RELATED [KEGG_COMPOUND] xref: Beilstein:605970 "Beilstein" xref: CAS:123-31-9 "KEGG COMPOUND" xref: Drug_Central:3282 "DrugCentral" xref: Gmelin:2742 "Gmelin" xref: HMDB:HMDB0002434 xref: KEGG:C00530 xref: KEGG:C15603 xref: KEGG:D00073 xref: KNApSAcK:C00002656 xref: MetaCyc:HYDROQUINONE xref: PMID:11170505 "Europe PMC" xref: PMID:12213471 "Europe PMC" xref: PMID:1395635 "Europe PMC" xref: PMID:15618234 "Europe PMC" xref: PMID:15894107 "Europe PMC" xref: PMID:1899343 "Europe PMC" xref: PMID:19148301 "Europe PMC" xref: PMID:24407054 "Europe PMC" xref: PMID:24858384 "Europe PMC" xref: PMID:25586344 "Europe PMC" xref: PPDB:1503 xref: Reaxys:605970 "Reaxys" xref: UM-BBD_compID:c0091 "UM-BBD" xref: Wikipedia:Hydroquinone is_a: CHEBI:17701 ! benzenediol is_a: CHEBI:24646 ! hydroquinones relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:85046 ! skin lightening agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIGBRXMKCJKVMJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.11064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(O)cc1" xsd:string [Term] id: CHEBI:17602 name: 4-aminophenol namespace: chebi_ontology alt_id: CHEBI:12001 alt_id: CHEBI:1856 alt_id: CHEBI:20395 alt_id: CHEBI:40037 def: "An amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group." [] subset: 3_STAR synonym: "4-Aminobenzenol" RELATED [KEGG_COMPOUND] synonym: "4-AMINOPHENOL" EXACT [PDBeChem] synonym: "4-Aminophenol" EXACT [KEGG_COMPOUND] synonym: "4-aminophenol" EXACT [UniProt] synonym: "4-aminophenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxyaniline" RELATED [KEGG_COMPOUND] synonym: "p-Aminophenol" RELATED [KEGG_COMPOUND] synonym: "p-hydroxyaniline" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:385836 "Beilstein" xref: CAS:123-30-8 "KEGG COMPOUND" xref: Gmelin:2926 "Gmelin" xref: HMDB:HMDB0001169 xref: KEGG:C02372 xref: MetaCyc:CPD-259 xref: PDBeChem:4NL xref: PMID:11304127 "Europe PMC" xref: PMID:1395635 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:7179289 "Europe PMC" xref: Reaxys:385836 "Reaxys" xref: UM-BBD_compID:c0090 "UM-BBD" xref: Wikipedia:4-Aminophenol is_a: CHEBI:28829 ! aminophenol relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:50904 ! allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLIKAWJENQZMHA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "109.12592" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(O)cc1" 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 "KEGG COMPOUND" xref: CAS:537-98-4 "NIST Chemistry WebBook" xref: HMDB:HMDB0000954 xref: KEGG:C01494 xref: KNApSAcK:C00002743 xref: MetaCyc:FERULIC-ACID xref: PDBeChem:FER xref: PMID:11041377 "Europe PMC" xref: PMID:11982438 "Europe PMC" xref: PMID:12529986 "Europe PMC" xref: PMID:15162367 "Europe PMC" xref: PMID:15309442 "Europe PMC" xref: PMID:16011737 "Europe PMC" xref: PMID:16185284 "Europe PMC" xref: PMID:18582080 "Europe PMC" xref: PMID:18651237 "Europe PMC" xref: PMID:18707110 "Europe PMC" xref: PMID:18795822 "Europe PMC" xref: PMID:19594750 "Europe PMC" xref: PMID:8821508 "Europe PMC" xref: Reaxys:1570363 "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 "Beilstein" xref: CAS:14797-55-8 "NIST Chemistry WebBook" xref: Gmelin:1574 "Gmelin" xref: MetaCyc:NITRATE "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 "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:17642 name: pentachlorophenol namespace: chebi_ontology alt_id: CHEBI:14745 alt_id: CHEBI:25871 alt_id: CHEBI:49821 alt_id: CHEBI:7971 def: "A chlorophenol that is phenol substituted by 5 chloro groups." [] subset: 3_STAR synonym: "2,3,4,5,6-pentachlorophenol" RELATED [NIST_Chemistry_WebBook] synonym: "PCP" RELATED [KEGG_COMPOUND] synonym: "PENTACHLOROPHENOL" EXACT [PDBeChem] synonym: "Pentachlorophenol" EXACT [KEGG_COMPOUND] synonym: "pentachlorophenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1285380 "ChemIDplus" xref: CAS:87-86-5 "ChemIDplus" xref: Gmelin:102794 "Gmelin" xref: HMDB:HMDB0041974 xref: KEGG:C02575 xref: KNApSAcK:C00007496 xref: LINCS:LSM-37108 xref: MetaCyc:PENTACHLOROPHENOL xref: PDBeChem:PCI xref: PMID:17497895 "Europe PMC" xref: PMID:23636589 "Europe PMC" xref: PMID:24123209 "Europe PMC" xref: PPDB:513 xref: Reaxys:1285380 "Reaxys" xref: UM-BBD_compID:c0326 "UM-BBD" xref: Wikipedia:Pentachlorophenol is_a: CHEBI:23150 ! chlorophenol is_a: CHEBI:38656 ! organochlorine pesticide is_a: CHEBI:83390 ! pentachlorobenzenes is_a: CHEBI:87034 ! aromatic fungicide relationship: has_functional_parent CHEBI:47136 ! pentachlorobenzene relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:58217 ! pentachlorophenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6HCl5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IZUPBVBPLAPZRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.33504" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.84700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:17650 name: cortisol namespace: chebi_ontology alt_id: CHEBI:14023 alt_id: CHEBI:24633 alt_id: CHEBI:3893 alt_id: CHEBI:58221 def: "A 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the \"stress hormone\" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses" [] subset: 3_STAR synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "11beta-hydrocortisone" RELATED [NIST_Chemistry_WebBook] synonym: "17-hydroxycorticosterone" RELATED [ChemIDplus] synonym: "4-pregnen-11beta,17alpha,21-triol-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "Cortisol" EXACT [KEGG_COMPOUND] synonym: "cortisol" EXACT [UniProt] synonym: "hidrocortisona" RELATED INN [ChemIDplus] synonym: "Hydrocortisone" RELATED [KEGG_COMPOUND] synonym: "hydrocortisone" RELATED INN [ChemIDplus] synonym: "hydrocortisonum" RELATED INN [ChemIDplus] synonym: "Kendall's compound F" RELATED [KEGG_COMPOUND] synonym: "Reichstein's substance M" RELATED [KEGG_COMPOUND] xref: Beilstein:1354819 "Beilstein" xref: CAS:50-23-7 "ChemIDplus" xref: Drug_Central:1388 "DrugCentral" xref: DrugBank:DB00741 xref: KEGG:C00735 xref: KEGG:D00088 xref: LINCS:LSM-5980 xref: LIPID_MAPS_instance:LMST02030001 "LIPID MAPS" xref: Patent:US2602769 xref: PDBeChem:HCY xref: PMID:10438974 "Europe PMC" xref: PMID:2268561 "Europe PMC" xref: Wikipedia:Hydrocortisone is_a: CHEBI:138141 ! 17alpha-hydroxy-C21-steroid is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50857 ! anti-allergic agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H30O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JYGXADMDTFJGBT-VWUMJDOOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "362.45990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "362.20932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" xsd:string [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:17658 name: tylosin namespace: chebi_ontology alt_id: CHEBI:15275 alt_id: CHEBI:27172 alt_id: CHEBI:46150 alt_id: CHEBI:9787 def: "A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae." [] subset: 3_STAR synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "tilosina" RELATED INN [ChemIDplus] synonym: "Tylan" RELATED [ChemIDplus] synonym: "Tylocine" RELATED [ChemIDplus] synonym: "Tylosin" EXACT [KEGG_COMPOUND] synonym: "tylosin" RELATED INN [ChemIDplus] synonym: "Tylosin A" RELATED [ChemIDplus] synonym: "tylosine" RELATED INN [ChemIDplus] synonym: "tylosinum" RELATED INN [ChemIDplus] xref: CAS:1401-69-0 "KEGG COMPOUND" xref: HMDB:HMDB0034108 xref: KEGG:C01457 xref: KEGG:D02490 xref: LIPID_MAPS_instance:LMPK04000004 "LIPID MAPS" xref: MetaCyc:TYLOSIN xref: Patent:US2004082524 xref: PDBeChem:TYK xref: PMID:18836909 "Europe PMC" xref: PMID:23013044 "Europe PMC" xref: PMID:23352520 "Europe PMC" xref: PMID:23397987 "Europe PMC" xref: PMID:23398744 "Europe PMC" xref: PMID:23928021 "Europe PMC" xref: PMID:23985521 "Europe PMC" xref: PMID:24063615 "Europe PMC" xref: PMID:24113548 "Europe PMC" xref: PMID:24201036 "Europe PMC" xref: PMID:24270892 "Europe PMC" xref: PMID:24393633 "Europe PMC" xref: PMID:7867337 "Europe PMC" xref: Reaxys:4651020 "Reaxys" xref: Wikipedia:Tylosin is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:25022 ! leucomycin is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:51689 ! enone is_a: CHEBI:63353 ! disaccharide derivative is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_functional_parent CHEBI:29700 ! tylactone relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:77047 ! tylosin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H77NO17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WBPYTXDJUQJLPQ-VMXQISHHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "916.10010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "915.51915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC" xsd:string [Term] id: CHEBI:17688 name: (S)-nicotine namespace: chebi_ontology alt_id: CHEBI:14653 alt_id: CHEBI:25536 alt_id: CHEBI:44268 alt_id: CHEBI:7562 def: "A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum." [] subset: 3_STAR synonym: "(-)-3-(1-Methyl-2-pyrrolidyl)pyridine" RELATED [HMDB] synonym: "(-)-3-(N-Methylpyrrolidino)pyridine" RELATED [HMDB] synonym: "(-)-nicotine" RELATED [ChemIDplus] synonym: "(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine" RELATED [HMDB] synonym: "(S)-(-)-nicotine" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-3-(1-methylpyrrolidin-2-yl)pyridine" RELATED [KEGG_COMPOUND] synonym: "(S)-3-(N-methylpyrrolidin-2-yl)pyridine" RELATED [IUBMB] synonym: "(S)-Nicotine" EXACT [KEGG_COMPOUND] synonym: "(S)-nicotine" EXACT [ChemIDplus] synonym: "1-Methyl-2-(3-pyridyl)pyrrolidine" RELATED [HMDB] synonym: "3-(1-Methyl-2-pyrollidinyl)pyridine" RELATED [HMDB] synonym: "3-(1-Methylpyrrolidin-2-yl)pyridine" RELATED [HMDB] synonym: "3-(2-(N-methylpyrrolidinyl))pyridine" RELATED [NIST_Chemistry_WebBook] synonym: "3-(N-methylpyrollidino)pyridine" RELATED [NIST_Chemistry_WebBook] synonym: "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC] synonym: "L(-)-nicotine" RELATED [IUBMB] synonym: "L-3-(1-Methyl-2-pyrrolidyl)pyridine" RELATED [HMDB] synonym: "L-Nicotine" RELATED [HMDB] synonym: "Nicotine" RELATED [KEGG_COMPOUND] synonym: "Nicotine" RELATED [HMDB] xref: Beilstein:3604351 "Beilstein" xref: Beilstein:82109 "Beilstein" xref: BPDB:485 xref: CAS:54-11-5 "NIST Chemistry WebBook" xref: Drug_Central:1920 "DrugCentral" xref: DrugBank:DB00184 xref: HMDB:HMDB0001934 xref: KEGG:C00745 xref: KEGG:D03365 xref: KNApSAcK:C00002057 xref: LINCS:LSM-2093 xref: MetaCyc:NICOTINE xref: PDBeChem:NCT xref: PMID:11209966 "Europe PMC" xref: PMID:11322615 "Europe PMC" xref: PMID:11406005 "Europe PMC" xref: PMID:11719700 "Europe PMC" xref: PMID:11768184 "Europe PMC" xref: PMID:11821649 "Europe PMC" xref: PMID:11851194 "Europe PMC" xref: PMID:12575980 "Europe PMC" xref: PMID:12692774 "Europe PMC" xref: PMID:12769614 "Europe PMC" xref: PMID:12850578 "Europe PMC" xref: PMID:12971663 "Europe PMC" xref: PMID:13590907 "Europe PMC" xref: PMID:14674846 "Europe PMC" xref: PMID:14761239 "Europe PMC" xref: PMID:14975706 "Europe PMC" xref: PMID:15019421 "Europe PMC" xref: PMID:15027713 "Europe PMC" xref: PMID:15251917 "Europe PMC" xref: PMID:15276225 "Europe PMC" xref: PMID:15380834 "Europe PMC" xref: PMID:15502843 "Europe PMC" xref: PMID:15527885 "Europe PMC" xref: PMID:15707677 "Europe PMC" xref: PMID:15734728 "Europe PMC" xref: PMID:15826609 "Europe PMC" xref: PMID:15894687 "Europe PMC" xref: PMID:15902919 "Europe PMC" xref: PMID:15960296 "Europe PMC" xref: PMID:15963341 "Europe PMC" xref: PMID:16059663 "Europe PMC" xref: PMID:16212709 "Europe PMC" xref: PMID:16333621 "Europe PMC" xref: PMID:16370520 "Europe PMC" xref: PMID:16496293 "Europe PMC" xref: PMID:17023324 "Europe PMC" xref: PMID:17206646 "Europe PMC" xref: PMID:17292347 "Europe PMC" xref: PMID:17350101 "Europe PMC" xref: PMID:17498763 "Europe PMC" xref: PMID:17504235 "Europe PMC" xref: PMID:17525204 "Europe PMC" xref: PMID:17560039 "Europe PMC" xref: PMID:17683794 "Europe PMC" xref: PMID:18380035 "Europe PMC" xref: PMID:18383130 "Europe PMC" xref: PMID:18490768 "Europe PMC" xref: PMID:18683238 "Europe PMC" xref: PMID:18685152 "Europe PMC" xref: PMID:18805442 "Europe PMC" xref: PMID:18922921 "Europe PMC" xref: PMID:19100291 "Europe PMC" xref: PMID:19100331 "Europe PMC" xref: PMID:19287496 "Europe PMC" xref: PMID:19389046 "Europe PMC" xref: PMID:19448649 "Europe PMC" xref: PMID:19465085 "Europe PMC" xref: PMID:19850423 "Europe PMC" xref: PMID:19954906 "Europe PMC" xref: PMID:21521420 "Europe PMC" xref: PMID:21636612 "Europe PMC" xref: PMID:21822688 "Europe PMC" xref: PMID:21945235 "Europe PMC" xref: PMID:21947355 "Europe PMC" xref: PMID:22030716 "Europe PMC" xref: PMID:22129149 "Europe PMC" xref: PMID:22218403 "Europe PMC" xref: PMID:22265518 "Europe PMC" xref: PMID:22331007 "Europe PMC" xref: PMID:22377934 "Europe PMC" xref: PMID:22459798 "Europe PMC" xref: PMID:22529223 "Europe PMC" xref: PMID:22530136 "Europe PMC" xref: PMID:27951416 "Europe PMC" xref: PMID:28187919 "Europe PMC" xref: PMID:28391535 "Europe PMC" xref: PMID:28574230 "Europe PMC" xref: PMID:28641297 "Europe PMC" xref: PMID:28678400 "Europe PMC" xref: PMID:28683421 "Europe PMC" xref: PMID:28686840 "Europe PMC" xref: PMID:28698187 "Europe PMC" xref: PMID:28700952 "Europe PMC" xref: PMID:28704277 "Europe PMC" xref: PMID:28710519 "Europe PMC" xref: PMID:28711472 "Europe PMC" xref: PMID:28714396 "Europe PMC" xref: PMID:28718768 "Europe PMC" xref: PMID:28718828 "Europe PMC" xref: PMID:28726253 "Europe PMC" xref: PMID:28735272 "Europe PMC" xref: Reaxys:82109 "Reaxys" xref: Wikipedia:Nicotine is_a: CHEBI:138000 ! 3-(1-methylpyrrolidin-2-yl)pyridine relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:47958 ! nicotinic acetylcholine receptor agonist relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:50846 ! immunomodulator relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:52290 ! mitogen relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:59806 ! (S)-nicotinium(1+) relationship: is_enantiomer_of CHEBI:39162 ! (R)-nicotine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNICXCGAKADSCV-JTQLQIEISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.11570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C([C@]2(N(CCC2)C)[H])C=NC1" xsd:string [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: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem] synonym: "Chloramphenicol" EXACT [KEGG_COMPOUND] synonym: "chloramphenicol" EXACT [UniProt] synonym: "chloramphenicol" RELATED INN [ChemIDplus] synonym: "chloramphenicol" RELATED INN [ChEBI] synonym: "chloramphenicolum" RELATED INN [ChemIDplus] 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 [ChemIDplus] 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: "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 "Beilstein" xref: CAS:56-75-7 "KEGG COMPOUND" xref: Drug_Central:589 "DrugCentral" xref: DrugBank:DB00446 xref: KEGG:C00918 xref: KEGG:D00104 xref: LINCS:LSM-5256 xref: Patent:GB795131 xref: Patent:GB796901 xref: Patent:US2483871 xref: Patent:US2483884 xref: Patent:US2483892 xref: Patent:US2839577 xref: PDBeChem:CLM xref: PMID:11468347 "Europe PMC" xref: PMID:12217690 "Europe PMC" xref: PMID:16659995 "Europe PMC" xref: PMID:16897441 "Europe PMC" xref: PMID:17217404 "Europe PMC" xref: PMID:17692887 "Europe PMC" xref: PMID:18559535 "Europe PMC" xref: PMID:18657290 "Europe PMC" xref: PMID:18794387 "Europe PMC" xref: PMID:23142491 "Europe PMC" xref: PMID:23317719 "Europe PMC" xref: PMID:23395526 "Europe PMC" xref: PMID:23494278 "Europe PMC" xref: PMID:23512826 "Europe PMC" xref: PMID:657786 "Europe PMC" xref: PMID:6653106 "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: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:17701 name: benzenediol namespace: chebi_ontology alt_id: CHEBI:13878 alt_id: CHEBI:3027 subset: 3_STAR synonym: "Benzenediol" EXACT [KEGG_COMPOUND] synonym: "benzenediol" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxybenzene" RELATED [ChEBI] xref: CAS:12385-08-9 "KEGG COMPOUND" xref: KEGG:C01785 is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.111" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" 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] xref: Beilstein:1292745 "Beilstein" xref: CAS:63-42-3 "KEGG COMPOUND" xref: Gmelin:882872 "Gmelin" xref: KEGG:C00243 xref: KEGG:D00046 xref: KEGG:G10504 xref: KNApSAcK:C00001136 xref: PMID:1292745 "Europe PMC" xref: PMID:17329833 "Europe PMC" xref: PMID:18300214 "Europe PMC" xref: PMID:19053747 "ChEMBL" xref: PMID:19846069 "Europe PMC" xref: PMID:19913595 "Europe PMC" xref: PMID:20094999 "Europe PMC" xref: PMID:20503067 "Europe PMC" xref: PMID:20699559 "Europe PMC" xref: PMID:20873837 "Europe PMC" xref: PMID:20961532 "Europe PMC" xref: PMID:21403918 "Europe PMC" xref: PMID:2432147 "Europe PMC" xref: PMID:2456994 "Europe PMC" xref: PMID:28690131 "Europe PMC" xref: PMID:28807538 "Europe PMC" xref: PMID:6194884 "Europe PMC" xref: PMID:7574700 "Europe PMC" xref: Reaxys:1292745 "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 "342.29648" 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:17741 name: N,N-dimethylformamide namespace: chebi_ontology alt_id: CHEBI:12425 alt_id: CHEBI:21454 alt_id: CHEBI:42077 alt_id: CHEBI:7076 def: "A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups." [] subset: 3_STAR synonym: "Dimethylformamide" RELATED [ChemIDplus] synonym: "DMF" RELATED [KEGG_COMPOUND] synonym: "N,N-Dimethylformamide" EXACT [KEGG_COMPOUND] synonym: "N,N-dimethylformamide" EXACT [UniProt] synonym: "N,N-dimethylformamide" EXACT IUPAC_NAME [IUPAC] synonym: "N,N-Dimethylmethanamide" RELATED [KEGG_COMPOUND] synonym: "N-Formyldimethylamine" RELATED [NIST_Chemistry_WebBook] xref: CAS:68-12-2 "KEGG COMPOUND" xref: DrugBank:DB01844 xref: HMDB:HMDB0001888 xref: KEGG:C03134 xref: MetaCyc:CPD-581 xref: PDBeChem:DMF xref: PMID:18666198 "Europe PMC" xref: PMID:19608215 "Europe PMC" xref: PMID:3824392 "Europe PMC" xref: Reaxys:605365 "Reaxys" xref: Wikipedia:Dimethylformamide is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:24079 ! formamides relationship: has_functional_parent CHEBI:16397 ! formamide relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:50908 ! hepatotoxic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMXDDKWLCZADIW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.09382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)N(C)C" xsd:string [Term] id: CHEBI:17747 name: bis(2-ethylhexyl) phthalate namespace: chebi_ontology alt_id: CHEBI:13911 alt_id: CHEBI:22889 alt_id: CHEBI:3116 def: "A phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid." [] subset: 3_STAR synonym: "1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester" RELATED [NIST_Chemistry_WebBook] synonym: "2-Ethylhexyl phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "bis(2-ethylhexyl) benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Bis(2-ethylhexyl) o-phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Bis(2-ethylhexyl)phthalate" RELATED [KEGG_COMPOUND] synonym: "bis(2-ethylhexyl)phthalate" RELATED [UniProt] synonym: "Bis(ethylhexyl) phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "DEHP" RELATED [ChemIDplus] synonym: "DEHP" RELATED [KEGG_COMPOUND] synonym: "Di(2-ethylhexyl) o-phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Di(2-ethylhexyl)orthophthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Di(2-ethylhexyl)phthalate" RELATED [KEGG_COMPOUND] synonym: "Di(2-ethylhexyl)phthalate" RELATED [ChemIDplus] synonym: "Di(ethylhexyl) phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "di-iso-Octyl phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Di-sec-octyl phthalate" RELATED [ChemIDplus] synonym: "Di-sec-octyl phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Diethylhexyl phthalate" RELATED [ChemIDplus] synonym: "Dioctyl phthalate" RELATED [KEGG_COMPOUND] synonym: "Octyl phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Phthalic acid bis(2-ethylhexyl) ester" RELATED [NIST_Chemistry_WebBook] synonym: "Phthalic acid di(2-ethylhexyl) ester" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1890696 "Beilstein" xref: CAS:117-81-7 "KEGG COMPOUND" xref: KEGG:C03690 xref: MetaCyc:BIS2-ETHYLHEXYLPHTHALATE xref: PMID:12963402 "Europe PMC" xref: PMID:16874505 "Europe PMC" xref: PMID:17286146 "Europe PMC" xref: PMID:19211671 "Europe PMC" xref: PMID:19840837 "Europe PMC" xref: PMID:28199414 "Europe PMC" xref: PMID:28763719 "Europe PMC" xref: Reaxys:1890696 "Reaxys" xref: Wikipedia:Bis(2-ethylhexyl)_phthalate is_a: CHEBI:35484 ! phthalate ester is_a: CHEBI:51307 ! diester relationship: has_role CHEBI:68494 ! apoptosis inhibitor relationship: has_role CHEBI:77326 ! androstane receptor agonist relationship: has_role CHEBI:79056 ! plasticiser property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H38O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BJQHLKABXJIVAM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "390.55612" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "390.27701" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" 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 "Beilstein" xref: CAS:56-81-5 "ChemIDplus" xref: Drug_Central:1316 "DrugCentral" xref: DrugBank:DB04077 xref: ECMDB:ECMDB00131 xref: Gmelin:26279 "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:11958517 "Europe PMC" xref: PMID:12672239 "ChEMBL" xref: PMID:12689633 "Europe PMC" xref: PMID:14559393 "Europe PMC" xref: PMID:14563847 "Europe PMC" xref: PMID:15342117 "Europe PMC" xref: PMID:15786693 "Europe PMC" xref: PMID:16244855 "Europe PMC" xref: PMID:16258193 "Europe PMC" xref: PMID:16319039 "Europe PMC" xref: PMID:16349488 "Europe PMC" xref: PMID:16651733 "Europe PMC" xref: PMID:16664750 "Europe PMC" xref: PMID:16901854 "Europe PMC" xref: PMID:17336832 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17979222 "Europe PMC" xref: PMID:19184438 "Europe PMC" xref: PMID:19231894 "Europe PMC" xref: PMID:19460032 "Europe PMC" xref: PMID:19548674 "Europe PMC" xref: PMID:19795216 "Europe PMC" xref: PMID:19956799 "Europe PMC" xref: PMID:22705534 "Europe PMC" xref: PMID:23562176 "Europe PMC" xref: PMID:23747440 "Europe PMC" xref: PMID:24643482 "Europe PMC" xref: PMID:25108762 "Europe PMC" xref: PMID:7031247 "ChEMBL" xref: PMID:7392035 "ChEMBL" xref: PPDB:1317 xref: Reaxys:635685 "Reaxys" xref: UM-BBD_compID:c0066 "UM-BBD" xref: Wikipedia:Glycerol xref: YMDB:YMDB00283 is_a: CHEBI:17522 ! alditol is_a: CHEBI:27136 ! triol 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:17781 name: lumichrome namespace: chebi_ontology alt_id: CHEBI:14534 alt_id: CHEBI:25080 alt_id: CHEBI:43772 alt_id: CHEBI:6561 def: "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution." [] subset: 3_STAR synonym: "7,8-Dimethylalloxazine" RELATED [KEGG_COMPOUND] synonym: "7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "LUMICHROME" EXACT [PDBeChem] synonym: "Lumichrome" EXACT [KEGG_COMPOUND] synonym: "lumichrome" EXACT [UniProt] xref: Beilstein:226631 "Beilstein" xref: CAS:1086-80-2 "NIST Chemistry WebBook" xref: DrugBank:DB04345 xref: KEGG:C01727 xref: KNApSAcK:C00030694 xref: MetaCyc:CPD-605 xref: PDBeChem:LUM xref: PMID:15819908 "Europe PMC" xref: PMID:21126007 "Europe PMC" xref: PMID:22953948 "Europe PMC" xref: PMID:24001807 "Europe PMC" xref: PMID:24451190 "Europe PMC" xref: PMID:24643482 "Europe PMC" xref: Reaxys:226631 "Reaxys" is_a: CHEBI:37324 ! 7,8-dimethylbenzo[g]pteridine-2,4-dione relationship: has_functional_parent CHEBI:37325 ! alloxazine relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_tautomer_of CHEBI:37323 ! 7,8-dimethylisoalloxazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZJTJUVIJVLLGSP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.23356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.08038" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C" 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 "Beilstein" xref: CAS:67-56-1 "NIST Chemistry WebBook" xref: Gmelin:449 "Gmelin" xref: HMDB:HMDB0001875 xref: KEGG:C00132 xref: KEGG:D02309 xref: MetaCyc:METOH xref: PDBeChem:MOH xref: PMID:11141607 "Europe PMC" xref: PMID:11430978 "Europe PMC" xref: PMID:11489599 "Europe PMC" xref: PMID:11680737 "Europe PMC" xref: PMID:11684179 "Europe PMC" xref: PMID:14012711 "Europe PMC" xref: PMID:14678513 "Europe PMC" xref: PMID:14760634 "Europe PMC" xref: PMID:15172721 "Europe PMC" xref: PMID:15906011 "Europe PMC" xref: PMID:16705261 "Europe PMC" xref: PMID:17451998 "Europe PMC" xref: PMID:17733096 "Europe PMC" xref: PMID:19064074 "Europe PMC" xref: PMID:19850112 "Europe PMC" xref: PMID:20314698 "Europe PMC" xref: Reaxys:1098229 "Reaxys" xref: UM-BBD_compID:c0132 "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:17824 name: propan-2-ol namespace: chebi_ontology alt_id: CHEBI:14897 alt_id: CHEBI:26280 alt_id: CHEBI:43588 alt_id: CHEBI:8467 def: "A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group." [] subset: 3_STAR synonym: "1-methylethanol" RELATED [ChemIDplus] synonym: "1-methylethyl alcohol" RELATED [ChemIDplus] synonym: "2-hydroxypropane" RELATED [ChemIDplus] synonym: "2-Propanol" RELATED [KEGG_COMPOUND] synonym: "i-propanol" RELATED [NIST_Chemistry_WebBook] synonym: "i-Propylalkohol" RELATED [NIST_Chemistry_WebBook] synonym: "IPA" RELATED [NIST_Chemistry_WebBook] synonym: "Isopropanol" RELATED [KEGG_COMPOUND] synonym: "ISOPROPYL ALCOHOL" RELATED [PDBeChem] synonym: "Isopropyl alcohol" RELATED [KEGG_COMPOUND] synonym: "isopropyl alcohol" RELATED [ChemIDplus] synonym: "Isopropylalkohol" RELATED [ChEBI] synonym: "Propan-2-ol" EXACT [KEGG_COMPOUND] synonym: "propan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "propan-2-ol" EXACT [UniProt] synonym: "sec-propanol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:635639 "Beilstein" xref: CAS:67-63-0 "KEGG COMPOUND" xref: Drug_Central:4215 "DrugCentral" xref: DrugBank:DB04402 xref: Gmelin:1464 "Gmelin" xref: HMDB:HMDB0000863 xref: KEGG:C01845 xref: KEGG:D00137 xref: KNApSAcK:C00048438 xref: MetaCyc:ISO-PROPANOL xref: PDBeChem:IPA xref: PMID:24524727 "Europe PMC" xref: PMID:24653974 "Europe PMC" xref: Reaxys:635639 "Reaxys" xref: UM-BBD_compID:c0519 "UM-BBD" xref: Wikipedia:Isopropyl_Alcohol xref: YMDB:YMDB01718 is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:48356 ! protic solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KFZMGEQAYNKOFK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)O" xsd:string [Term] id: CHEBI:1784 name: biphenyl-4-amine namespace: chebi_ontology def: "An aminobiphenyl that is biphenyl substituted by an amino group at position 4." [] subset: 3_STAR synonym: "4-amino-1,1'-biphenyl" RELATED [ChemIDplus] synonym: "4-Aminobiphenyl" RELATED [KEGG_COMPOUND] synonym: "4-aminodiphenyl" RELATED [ChemIDplus] synonym: "4-biphenylamine" RELATED [ChemIDplus] synonym: "[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC] synonym: "biphenyl-4-ylamine" RELATED [NIST_Chemistry_WebBook] synonym: "p-aminodiphenyl" RELATED [NIST_Chemistry_WebBook] synonym: "p-biphenylamine" RELATED [ChemIDplus] synonym: "p-phenylaniline" RELATED [NIST_Chemistry_WebBook] synonym: "p-xenylamine" RELATED [ChemIDplus] synonym: "paraaminodiphenyl" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:386533 "Beilstein" xref: CAS:92-67-1 "KEGG COMPOUND" xref: Gmelin:365629 "Gmelin" xref: HMDB:HMDB0013195 xref: KEGG:C10998 xref: PMID:12778203 "Europe PMC" xref: PMID:15880493 "Europe PMC" xref: PMID:20433335 "Europe PMC" xref: PMID:841184 "Europe PMC" xref: PMID:8847111 "Europe PMC" xref: Reaxys:386533 "Reaxys" xref: Wikipedia:4-Aminobiphenyl is_a: CHEBI:22496 ! aminobiphenyl relationship: has_parent_hydride CHEBI:17097 ! biphenyl 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 "C12H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMVOXQPQNTYEKQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.22248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)-c1ccccc1" xsd:string [Term] id: CHEBI:17847 name: p-cresol namespace: chebi_ontology alt_id: CHEBI:11981 alt_id: CHEBI:1816 alt_id: CHEBI:20352 alt_id: CHEBI:44726 def: "A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals." [] subset: 3_STAR synonym: "1-hydroxy-4-methylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "4-Cresol" RELATED [KEGG_COMPOUND] synonym: "4-Hydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "4-Methylphenol" RELATED [KEGG_COMPOUND] synonym: "4-methylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-methylphenol" RELATED [UniProt] synonym: "P-CRESOL" EXACT [PDBeChem] synonym: "p-Cresol" EXACT [KEGG_COMPOUND] synonym: "p-Kresol" RELATED [NIST_Chemistry_WebBook] synonym: "p-methylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "p-tolyl alcohol" RELATED [ChemIDplus] synonym: "paracresol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1305151 "Beilstein" xref: CAS:106-44-5 "KEGG COMPOUND" xref: DrugBank:DB01688 xref: Gmelin:2779 "Gmelin" xref: HMDB:HMDB0001858 xref: KEGG:C01468 xref: KNApSAcK:C00002645 xref: MetaCyc:CPD-108 xref: PDBeChem:PCR xref: PMID:12427124 "Europe PMC" xref: PMID:17660685 "Europe PMC" xref: Reaxys:1305151 "Reaxys" xref: UM-BBD_compID:c0127 "UM-BBD" xref: Wikipedia:P-cresol is_a: CHEBI:25399 ! cresol relationship: has_role CHEBI:64584 ! uremic toxin 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 "C7H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWDCLRJOBJJRNH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.13782" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(O)cc1" xsd:string [Term] id: CHEBI:17854 name: cyclohexanone namespace: chebi_ontology alt_id: CHEBI:14052 alt_id: CHEBI:23481 alt_id: CHEBI:4014 alt_id: CHEBI:41770 def: "A cyclic ketone that consists of cyclohexane bearing a single oxo substituent." [] subset: 3_STAR synonym: "CYCLOHEXANONE" EXACT [PDBeChem] synonym: "Cyclohexanone" EXACT [KEGG_COMPOUND] synonym: "cyclohexanone" EXACT [UniProt] synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC] synonym: "Cyclohexyl ketone" RELATED [ChemIDplus] synonym: "Ketocyclohexane" RELATED [HMDB] synonym: "Ketohexamethylene" RELATED [ChemIDplus] synonym: "Oxocyclohexane" RELATED [HMDB] xref: CAS:108-94-1 "NIST Chemistry WebBook" xref: DrugBank:DB02060 xref: HMDB:HMDB0003315 xref: KEGG:C00414 xref: MetaCyc:CYCLOHEXANONE xref: Patent:GB310055 xref: Patent:US2223493 xref: Patent:US2223494 xref: Patent:US2285914 xref: PDBeChem:CYH xref: PMID:20928898 "Europe PMC" xref: PMID:21556397 "Europe PMC" xref: PMID:21647476 "Europe PMC" xref: PMID:21766129 "Europe PMC" xref: PMID:7814101 "Europe PMC" xref: PPDB:1308 xref: Reaxys:385735 "Reaxys" xref: UM-BBD_compID:c0195 "UM-BBD" xref: Wikipedia:Cyclohexanone is_a: CHEBI:23482 ! cyclohexanones relationship: has_role CHEBI:76967 ! human xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JHIVVAPYMSGYDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.14300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCCCC1" 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 "LIPID MAPS" xref: PMID:2474544 "Europe PMC" is_a: CHEBI:47778 ! glyceride 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:17865 name: 4-methyl-2-oxopentanoate namespace: chebi_ontology alt_id: CHEBI:12020 alt_id: CHEBI:20438 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid." [] subset: 3_STAR synonym: "2-Oxoisocaproate" RELATED [KEGG_COMPOUND] synonym: "4-methyl-2-oxopentanoate" EXACT [UniProt] synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-ketoisocaproate" RELATED [ChEBI] xref: Beilstein:3904096 "Beilstein" xref: KEGG:C00233 xref: Reaxys:3904096 "Reaxys" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:48430 ! 4-methyl-2-oxopentanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKAJNAXTPSGJCU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.13386" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.05572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(=O)C([O-])=O" xsd:string [Term] id: CHEBI:17879 name: 4-hydroxybenzoate namespace: chebi_ontology alt_id: CHEBI:12003 alt_id: CHEBI:20397 def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "4-hydroxybenzoate" EXACT [UniProt] synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus] xref: Beilstein:3589159 "Beilstein" xref: CAS:456-23-5 "ChemIDplus" xref: Gmelin:326508 "Gmelin" xref: KEGG:C00156 xref: Reaxys:3589159 "Reaxys" xref: UM-BBD_compID:c0104 "UM-BBD" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:30763 ! 4-hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FJKROLUGYXJWQN-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.11280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)C([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 "KEGG COMPOUND" xref: Drug_Central:4568 "DrugCentral" xref: Gmelin:322 "Gmelin" xref: HMDB:HMDB0002306 xref: KEGG:C01327 xref: KEGG:D02057 xref: MetaCyc:HCL xref: PMID:15823700 "Europe PMC" xref: PMID:17492841 "Europe PMC" xref: PMID:22804993 "Europe PMC" xref: Reaxys:1098214 "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 is_a: FOODON:03412972 ! food additive 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:17893 name: (2R)-2-hydroxy monocarboxylic acid namespace: chebi_ontology alt_id: CHEBI:10973 alt_id: CHEBI:18649 alt_id: CHEBI:309 def: "A 2-hydroxy monocarboxylic acid having (2R)-configuration." [] subset: 3_STAR synonym: "(2R)-2-hydroxy monocarboxylic acids" RELATED [ChEBI] synonym: "(2R)-Hydroxy-carboxylate" RELATED [KEGG_COMPOUND] synonym: "(R)-2-Hydroxyacid" RELATED [KEGG_COMPOUND] synonym: "(R)-2-Hydroxycarboxylic acid" RELATED [KEGG_COMPOUND] xref: KEGG:C02489 xref: KEGG:C15487 is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58314 ! (2R)-2-hydroxy monocarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.04340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.00822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]([*])C(O)=O" xsd:string [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 "Beilstein" xref: CAS:60-18-4 "KEGG COMPOUND" xref: Drug_Central:2786 "DrugCentral" xref: DrugBank:DB00135 xref: ECMDB:ECMDB00158 xref: Gmelin:50929 "Gmelin" xref: HMDB:HMDB0000158 xref: KEGG:C00082 xref: KEGG:D00022 xref: KNApSAcK:C00001397 xref: MetaCyc:TYR xref: PDBeChem:TYR xref: PMID:15171683 "Europe PMC" xref: PMID:22360849 "Europe PMC" xref: PMID:22402312 "Europe PMC" xref: Reaxys:392441 "Reaxys" xref: UM-BBD_compID:c0234 "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:17898 name: all-trans-retinal namespace: chebi_ontology alt_id: CHEBI:12776 alt_id: CHEBI:22348 alt_id: CHEBI:8814 def: "A retinal in which all four exocyclic double bonds have E- (trans-) geometry." [] subset: 3_STAR synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-Retinal" EXACT [KEGG_COMPOUND] synonym: "all-trans-retinal" EXACT [UniProt] synonym: "all-trans-retinaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "all-trans-Retinene" RELATED [KEGG_COMPOUND] synonym: "all-trans-Vitamin A aldehyde" RELATED [KEGG_COMPOUND] synonym: "Retinal" RELATED [KEGG_COMPOUND] synonym: "retinaldehyde" RELATED [ChemIDplus] synonym: "Retinene" RELATED [KEGG_COMPOUND] synonym: "Vitamin A aldehyde" RELATED [KEGG_COMPOUND] xref: CAS:116-31-4 "NIST Chemistry WebBook" xref: HMDB:HMDB0001358 xref: KEGG:C00376 xref: LIPID_MAPS_instance:LMPR01090002 "LIPID MAPS" xref: MetaCyc:RETINAL xref: PDBeChem:RET xref: PMID:12168520 "Europe PMC" xref: PMID:15500295 "Europe PMC" xref: PMID:15686550 "Europe PMC" xref: PMID:15724104 "Europe PMC" xref: PMID:16054134 "Europe PMC" xref: PMID:16128572 "Europe PMC" xref: PMID:17326003 "Europe PMC" xref: PMID:21447403 "Europe PMC" xref: PMID:21995425 "Europe PMC" xref: PMID:22162152 "Europe PMC" xref: PMID:22198730 "Europe PMC" xref: PMID:22220722 "Europe PMC" xref: PMID:22417174 "Europe PMC" xref: PMID:22428905 "Europe PMC" xref: PMID:22431612 "Europe PMC" xref: PMID:22515697 "Europe PMC" xref: PMID:22529810 "Europe PMC" xref: PMID:22559266 "Europe PMC" xref: PMID:22621924 "Europe PMC" xref: PMID:22841964 "Europe PMC" xref: PMID:22879987 "Europe PMC" xref: Wikipedia:Retinal is_a: CHEBI:15035 ! retinal relationship: has_role CHEBI:67195 ! gap junctional intercellular communication inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCYCYZXNIZJOKI-OVSJKPMPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.43572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string [Term] id: CHEBI:17907 name: styrene oxide namespace: chebi_ontology alt_id: CHEBI:15124 alt_id: CHEBI:26798 alt_id: CHEBI:9298 def: "An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group." [] subset: 3_STAR synonym: "(epoxyethyl)benzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-epoxy-1-phenylethane" RELATED [ChemIDplus] synonym: "1,2-epoxyethylbenzene" RELATED [ChemIDplus] synonym: "1-phenyl-1,2-epoxyethane" RELATED [ChemIDplus] synonym: "1-phenyloxirane" RELATED [ChemIDplus] synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,beta-epoxystyrene" RELATED [NIST_Chemistry_WebBook] synonym: "epoxyethylbenzene" RELATED [ChemIDplus] synonym: "epoxystyrene" RELATED [ChemIDplus] synonym: "phenethylene oxide" RELATED [ChemIDplus] synonym: "phenyl oxirane" RELATED [ChemIDplus] synonym: "phenylethylene oxide" RELATED [ChemIDplus] synonym: "phenyloxirane" RELATED [ChemIDplus] synonym: "styrene 7,8-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "styrene epoxide" RELATED [ChemIDplus] synonym: "Styrene oxide" EXACT [KEGG_COMPOUND] synonym: "styrene oxide" EXACT [UniProt] synonym: "Styrene-7,8-oxide" RELATED [KEGG_COMPOUND] synonym: "styrene-7,8-oxide" RELATED [ChemIDplus] synonym: "styryl oxide" RELATED [ChemIDplus] xref: Beilstein:108582 "Beilstein" xref: CAS:96-09-3 "ChemIDplus" xref: Gmelin:50213 "Gmelin" xref: KEGG:C02083 xref: MetaCyc:2-Phenyloxirane xref: PMID:11551533 "Europe PMC" xref: PMID:19245253 "Europe PMC" xref: PMID:24320693 "Europe PMC" xref: Reaxys:108582 "Reaxys" xref: UM-BBD_compID:c0037 "UM-BBD" xref: Wikipedia:Styrene_oxide is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:27452 ! styrene relationship: has_role CHEBI:76967 ! human xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AWMVMTVKBNGEAK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.14852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1OC1c1ccccc1" xsd:string [Term] id: CHEBI:17963 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine namespace: chebi_ontology alt_id: CHEBI:11263 alt_id: CHEBI:19059 alt_id: CHEBI:639 def: "A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4." [] subset: 3_STAR synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [KEGG_COMPOUND] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [UniProt] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC] synonym: "MPTP" RELATED [KEGG_COMPOUND] xref: CAS:28289-54-5 "KEGG COMPOUND" xref: KEGG:C04599 xref: PMID:21798732 "Europe PMC" xref: PMID:21830164 "Europe PMC" xref: PMID:22393538 "Europe PMC" xref: PMID:23296790 "Europe PMC" xref: Reaxys:133712 "Reaxys" xref: Wikipedia:MPTP is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:38193 ! phenylpyridine relationship: has_role CHEBI:50910 ! neurotoxin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H15N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLRACCBDVIHHLZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.25424" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.12045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1CCC(=CC1)c1ccccc1" xsd:string [Term] id: CHEBI:17967 name: urethane namespace: chebi_ontology alt_id: CHEBI:15295 alt_id: CHEBI:27225 alt_id: CHEBI:9892 def: "A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages." [] subset: 3_STAR synonym: "carbamic acid ethyl ester" RELATED [ChEBI] synonym: "Ethyl carbamate" RELATED [KEGG_COMPOUND] synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "Urethane" EXACT [KEGG_COMPOUND] synonym: "urethane" EXACT [UniProt] xref: CAS:51-79-6 "KEGG COMPOUND" xref: DrugBank:DB04827 xref: HMDB:HMDB0031219 xref: KEGG:C01537 xref: LINCS:LSM-37020 xref: PMID:15790490 "Europe PMC" xref: PMID:24386880 "Europe PMC" xref: Reaxys:635810 "Reaxys" xref: Wikipedia:Ethyl_carbamate is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:25435 ! mutagen 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 "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JOYRKODLDBILNP-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 "CCOC(N)=O" 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 "Beilstein" xref: CAS:461-55-2 "ChemIDplus" xref: Gmelin:324289 "Gmelin" xref: KEGG:C00246 xref: MetaCyc:BUTYRIC_ACID xref: PMID:17190852 "Europe PMC" xref: PMID:7496326 "Europe PMC" xref: Reaxys:3601060 "Reaxys" xref: UM-BBD_compID:c0035 "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:17972 name: ribonucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:15047 alt_id: CHEBI:26559 alt_id: CHEBI:8846 subset: 3_STAR synonym: "Ribonucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "ribonucleoside triphosphates" RELATED [ChEBI] xref: KEGG:C03802 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 "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 [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: "Sucrose is a disaccharide 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 "Beilstein" xref: CAS:57-50-1 "ChemIDplus" xref: Drug_Central:4610 "DrugCentral" xref: DrugBank:DB02772 xref: Gmelin:97695 "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 "Europe PMC" xref: PMID:11093712 "Europe PMC" xref: PMID:11111003 "Europe PMC" xref: PMID:12065720 "Europe PMC" xref: PMID:12706980 "Europe PMC" xref: PMID:13508893 "Europe PMC" xref: PMID:15291457 "Europe PMC" xref: PMID:15660210 "Europe PMC" xref: PMID:15792978 "Europe PMC" xref: PMID:15845855 "Europe PMC" xref: PMID:16228482 "Europe PMC" xref: PMID:16304615 "Europe PMC" xref: PMID:16313996 "Europe PMC" xref: PMID:16525719 "Europe PMC" xref: PMID:16660545 "Europe PMC" xref: PMID:16663947 "Europe PMC" xref: PMID:16665852 "Europe PMC" xref: PMID:17233733 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17597061 "Europe PMC" xref: PMID:18625236 "Europe PMC" xref: PMID:19199566 "Europe PMC" xref: PMID:19726178 "Europe PMC" xref: PMID:21703290 "Europe PMC" xref: PMID:21972845 "Europe PMC" xref: PMID:22085755 "Europe PMC" xref: PMID:22311778 "Europe PMC" xref: PMID:22404833 "Europe PMC" xref: PMID:22751876 "Europe PMC" xref: Reaxys:1435311 "Reaxys" xref: Reaxys:90825 "Reaxys" xref: Wikipedia:Sucrose is_a: CHEBI:24407 ! glycosyl glycoside is_a: FOODON:03420108 ! sugar 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 "Beilstein" xref: CAS:16887-00-6 "KEGG COMPOUND" xref: Gmelin:14910 "Gmelin" xref: KEGG:C00115 xref: KEGG:C00698 xref: PDBeChem:CL xref: UM-BBD_compID:c0884 "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:17997 name: dinitrogen namespace: chebi_ontology alt_id: CHEBI:13388 alt_id: CHEBI:14660 alt_id: CHEBI:25365 alt_id: CHEBI:43128 alt_id: CHEBI:7593 def: "An elemental molecule consisting of two trivalently-bonded nitrogen atoms." [] subset: 3_STAR synonym: "dinitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "molecular nitrogen" RELATED [ChEBI] synonym: "N#N" RELATED [ChEBI] synonym: "N2" RELATED [IUPAC] synonym: "N2" RELATED [KEGG_COMPOUND] synonym: "N2" RELATED [UniProt] synonym: "Nitrogen" RELATED [KEGG_COMPOUND] xref: CAS:7727-37-9 "NIST Chemistry WebBook" xref: Drug_Central:4251 "DrugCentral" xref: Gmelin:150 "Gmelin" xref: HMDB:HMDB0001371 xref: KEGG:C00697 xref: KEGG:D00083 xref: MetaCyc:NITROGEN-MOLECULE xref: PDBeChem:HDZ xref: PMID:18334638 "Europe PMC" xref: PMID:22237545 "Europe PMC" xref: Reaxys:15940095 "Reaxys" xref: Wikipedia:Nitrogen is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33266 ! diatomic nitrogen relationship: has_role CHEBI:77974 ! food packaging gas relationship: has_role CHEBI:78017 ! food propellant relationship: is_conjugate_base_of CHEBI:30102 ! diazynium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/N2/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IJGRMHOSHXDMSA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00615" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#N" 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 "Beilstein" xref: CAS:56-87-1 "KEGG COMPOUND" xref: Drug_Central:1622 "DrugCentral" xref: DrugBank:DB00123 xref: ECMDB:ECMDB00182 xref: Gmelin:364182 "Gmelin" xref: HMDB:HMDB0000182 xref: KEGG:C00047 xref: KEGG:D02304 xref: KNApSAcK:C00001378 xref: MetaCyc:LYS xref: PMID:10930630 "Europe PMC" xref: PMID:16901854 "Europe PMC" xref: PMID:17051348 "Europe PMC" xref: PMID:17979222 "Europe PMC" xref: PMID:22019452 "Europe PMC" xref: PMID:22064742 "Europe PMC" xref: PMID:22575419 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:23167968 "Europe PMC" xref: PMID:23325920 "Europe PMC" xref: PMID:23722415 "Europe PMC" xref: PMID:24064214 "Europe PMC" xref: PMID:24831709 "Europe PMC" xref: PMID:25108762 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: PMID:8587651 "Europe PMC" xref: Reaxys:1722531 "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: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:18022 name: thiocyanate namespace: chebi_ontology alt_id: CHEBI:15234 alt_id: CHEBI:24926 alt_id: CHEBI:26954 alt_id: CHEBI:45576 def: "A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid." [] subset: 3_STAR synonym: "[S-C#N](-)" RELATED [ChEBI] synonym: "N#C-S(-)" RELATED [ChEBI] synonym: "NCS-" RELATED [NIST_Chemistry_WebBook] synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "Rhodanid" RELATED [ChEBI] synonym: "rhodanide" RELATED [ChEBI] synonym: "SCN(-)" RELATED [IUPAC] synonym: "thiocyanate" EXACT [IUPAC] synonym: "thiocyanate" EXACT [UniProt] synonym: "THIOCYANATE ION" RELATED [PDBeChem] synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus] synonym: "Thiozyanat" RELATED [ChEBI] xref: Beilstein:1901207 "Beilstein" xref: CAS:302-04-5 "ChemIDplus" xref: Gmelin:1089 "Gmelin" xref: PDBeChem:SCN xref: UM-BBD_compID:c0560 "UM-BBD" is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:24928 ! isothiocyanic acid relationship: is_conjugate_base_of CHEBI:29200 ! thiocyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHNS/c2-1-3/h3H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMZDMBWJUHKJPS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.08344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.97569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S-]C#N" xsd:string [Term] id: CHEBI:18044 name: dialkyl ketone namespace: chebi_ontology alt_id: CHEBI:14136 alt_id: CHEBI:23663 alt_id: CHEBI:4485 subset: 3_STAR synonym: "Dialkyl ketone" EXACT [KEGG_COMPOUND] synonym: "dialkyl ketone" EXACT [UniProt] synonym: "dialkyl ketones" RELATED [ChEBI] xref: KEGG:C02146 is_a: CHEBI:17087 ! ketone 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 "28.01010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C([*])=O" xsd:string [Term] id: CHEBI:18049 name: piperidine namespace: chebi_ontology alt_id: CHEBI:14841 alt_id: CHEBI:26146 alt_id: CHEBI:45123 alt_id: CHEBI:8238 def: "An azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine." [] subset: 3_STAR synonym: "Azacyclohexane" RELATED [KEGG_COMPOUND] synonym: "azinane" RELATED [ChEBI] synonym: "cyclopentimine" RELATED [NIST_Chemistry_WebBook] synonym: "Hexahydropyridine" RELATED [KEGG_COMPOUND] synonym: "pentamethyleneamine" RELATED [NIST_Chemistry_WebBook] synonym: "pentamethyleneimine" RELATED [NIST_Chemistry_WebBook] synonym: "pentamethylenimine" RELATED [NIST_Chemistry_WebBook] synonym: "pip" RELATED [IUPAC] synonym: "Piperidine" EXACT [KEGG_COMPOUND] synonym: "piperidine" EXACT IUPAC_NAME [IUPAC] xref: CAS:110-89-4 "NIST Chemistry WebBook" xref: HMDB:HMDB0034301 xref: KEGG:C01746 xref: MetaCyc:PIPERIDINE xref: PDBeChem:PIP xref: PMID:12355363 "Europe PMC" xref: Reaxys:102438 "Reaxys" xref: Wikipedia:Piperidine is_a: CHEBI:26151 ! piperidines is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:35223 ! catalyst relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:589779 ! piperidinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQRYJNQNLNOLGT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.14750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCNCC1" 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 "ChemIDplus" xref: CAS:56-85-9 "ChemIDplus" xref: Drug_Central:1311 "DrugCentral" xref: DrugBank:DB00130 xref: ECMDB:ECMDB00641 xref: Gmelin:3509 "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 "Europe PMC" xref: PMID:15204730 "Europe PMC" xref: PMID:22055478 "Europe PMC" xref: PMID:22206385 "Europe PMC" xref: PMID:22451274 "Europe PMC" xref: PMID:22453904 "Europe PMC" xref: PMID:22575040 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:29438107 "Europe PMC" xref: Reaxys:1723797 "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: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:18053 name: 1-aminocyclopropanecarboxylic acid namespace: chebi_ontology alt_id: CHEBI:19027 alt_id: CHEBI:19028 alt_id: CHEBI:39590 alt_id: CHEBI:609 def: "A non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position." [] subset: 3_STAR synonym: "1-Aminocyclopropane-1-carboxylic acid" RELATED [KEGG_COMPOUND] synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [PDBeChem] synonym: "ACC" RELATED [ChemIDplus] xref: Beilstein:2076413 "Beilstein" xref: CAS:22059-21-8 "ChemIDplus" xref: DrugBank:DB02085 xref: Gmelin:362607 "Gmelin" xref: HMDB:HMDB0036458 xref: KEGG:C01234 xref: KNApSAcK:C00007566 xref: MetaCyc:CPD-68 xref: PDBeChem:1AC xref: Pesticides:acc "Alan Wood's Pesticides" xref: PMID:24120532 "Europe PMC" xref: PMID:24495994 "Europe PMC" xref: Reaxys:2076413 "Reaxys" xref: Wikipedia:1-Aminocyclopropane-1-carboxylic_acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid relationship: has_role CHEBI:24002 ! ethylene releasers relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:30526 ! 1-aminocyclopropanecarboxylate relationship: is_tautomer_of CHEBI:58360 ! 1-aminocyclopropanecarboxylic acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAJPWUMXBYXFCZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.10392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1(CC1)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:18067 name: phylloquinone namespace: chebi_ontology alt_id: CHEBI:11611 alt_id: CHEBI:14833 alt_id: CHEBI:26105 alt_id: CHEBI:45148 alt_id: CHEBI:8181 def: "A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones." [] subset: 3_STAR synonym: "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione" RELATED [ChemIDplus] synonym: "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone" RELATED [NIST_Chemistry_WebBook] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methyl-3-phytyl-1,4-naphthochinon" RELATED [ChemIDplus] synonym: "2-Methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG_COMPOUND] synonym: "3-Phytylmenadione" RELATED [ChemIDplus] synonym: "alpha-phylloquinone" RELATED [NIST_Chemistry_WebBook] synonym: "fitomenadiona" RELATED INN [ChemIDplus] synonym: "Phyllochinon" RELATED [ChemIDplus] synonym: "Phyllochinonum" RELATED [ChemIDplus] synonym: "PHYLLOQUINONE" EXACT [PDBeChem] synonym: "Phylloquinone" EXACT [KEGG_COMPOUND] synonym: "phylloquinone" EXACT [UniProt] synonym: "Phytomenadione" RELATED [ChemIDplus] synonym: "phytomenadionum" RELATED INN [ChemIDplus] synonym: "Phytonadione" RELATED [KEGG_COMPOUND] synonym: "Phytonadionum" RELATED [ChemIDplus] synonym: "Phytylmenadione" RELATED [ChemIDplus] synonym: "trans-Phylloquinone" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin K1" RELATED [KEGG_COMPOUND] xref: CAS:84-80-0 "NIST Chemistry WebBook" xref: Drug_Central:2843 "DrugCentral" xref: DrugBank:DB01022 xref: HMDB:HMDB0003555 xref: KEGG:C02059 xref: KEGG:D00148 xref: KNApSAcK:C00002868 xref: PDBeChem:PQN xref: PMID:11003724 "Europe PMC" xref: PMID:15686525 "Europe PMC" xref: PMID:19588895 "Europe PMC" xref: PMID:19996170 "Europe PMC" xref: PMID:21169510 "Europe PMC" xref: PMID:21645693 "Europe PMC" xref: PMID:21844348 "Europe PMC" xref: PMID:21914559 "Europe PMC" xref: Reaxys:2568816 "Reaxys" xref: Wikipedia:Phytonadione is_a: CHEBI:26106 ! phylloquinones relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:33229 ! vitamin 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 "C31H46O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBWXNTAXLNYFJB-NKFFZRIASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "450.69570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "450.34978" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=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:18099 name: cyclohexanol namespace: chebi_ontology alt_id: CHEBI:14051 alt_id: CHEBI:23471 alt_id: CHEBI:4013 alt_id: CHEBI:41739 def: "An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols." [] subset: 3_STAR synonym: "1-Cyclohexanol" RELATED [ChemIDplus] synonym: "Cyclohexan-1-ol" RELATED [KEGG_COMPOUND] synonym: "Cyclohexanol" EXACT [KEGG_COMPOUND] synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC] synonym: "cyclohexanol" EXACT [UniProt] synonym: "Cyclohexyl alcohol" RELATED [ChemIDplus] synonym: "Hexahydrophenol" RELATED [KEGG_COMPOUND] synonym: "Hexalin" RELATED [KEGG_COMPOUND] synonym: "Hydrophenol" RELATED [NIST_Chemistry_WebBook] synonym: "Hydroxycyclohexane" RELATED [ChemIDplus] xref: CAS:108-93-0 "KEGG COMPOUND" xref: DrugBank:DB03703 xref: KEGG:C00854 xref: MetaCyc:CYCLOHEXANOL xref: PDBeChem:CXL xref: PMID:11682644 "Europe PMC" xref: PMID:23825601 "Europe PMC" xref: Reaxys:906744 "Reaxys" xref: UM-BBD_compID:c0175 "UM-BBD" xref: Wikipedia:Cyclohexanol is_a: CHEBI:23480 ! cyclohexanols is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:46787 ! solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPXRVTGHNJAIIH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.15888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1CCCCC1" xsd:string [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] xref: KEGG:C00738 is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:18135 name: catechol namespace: chebi_ontology alt_id: CHEBI:135158 alt_id: CHEBI:13950 alt_id: CHEBI:23054 alt_id: CHEBI:3467 alt_id: CHEBI:41441 def: "A benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other." [] subset: 3_STAR synonym: "1,2-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "1,2-Dihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "2-hydroxyphenol" RELATED [ChEBI] synonym: "alpha-hydroxyphenol" RELATED [ChEBI] synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Brenzcatechin" RELATED [KEGG_COMPOUND] synonym: "Catechol" EXACT [KEGG_COMPOUND] synonym: "catechol" EXACT [UniProt] synonym: "o-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "o-hydroxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "pyrocatechin" RELATED [ChEBI] synonym: "Pyrocatechol" RELATED [KEGG_COMPOUND] xref: Beilstein:471401 "Beilstein" xref: CAS:120-80-9 "KEGG COMPOUND" xref: CAS:12385-08-9 "KEGG COMPOUND" xref: DrugBank:DB02232 xref: Gmelin:2936 "Gmelin" xref: HMDB:HMDB0000957 xref: KEGG:C00090 xref: KEGG:C01785 xref: KEGG:C15571 xref: KNApSAcK:C00002644 xref: MetaCyc:CATECHOL xref: PDBeChem:CAQ xref: PMID:10651166 "Europe PMC" xref: PMID:11470755 "Europe PMC" xref: PMID:15951152 "Europe PMC" xref: PMID:16610220 "Europe PMC" xref: Reaxys:471401 "Reaxys" xref: UM-BBD_compID:c0097 "UM-BBD" xref: Wikipedia:Catechol is_a: CHEBI:33566 ! catechols relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:62215 ! allelochemical relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:50524 ! catecholate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCIMNLLNPGFGHC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.11064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1O" xsd:string [Term] id: CHEBI:18139 name: trimethylamine namespace: chebi_ontology alt_id: CHEBI:15261 alt_id: CHEBI:27125 alt_id: CHEBI:27127 alt_id: CHEBI:9732 def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group." [] subset: 3_STAR synonym: "(CH3)3N" RELATED [KEGG_COMPOUND] synonym: "N(CH3)3" RELATED [ChEBI] synonym: "N,N,N-trimethylamine" RELATED [ChEBI] synonym: "N,N-Dimethylmethanamine" RELATED [KEGG_COMPOUND] synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "NMe3" RELATED [ChEBI] synonym: "TMA" RELATED [NIST_Chemistry_WebBook] synonym: "tridimethylaminomethane" RELATED [ChEBI] synonym: "Trimethylamin" RELATED [ChEBI] synonym: "Trimethylamine" EXACT [KEGG_COMPOUND] xref: Beilstein:956566 "Beilstein" xref: CAS:75-50-3 "KEGG COMPOUND" xref: Gmelin:1309 "Gmelin" xref: HMDB:HMDB0000906 xref: KEGG:C00565 xref: KNApSAcK:C00001433 xref: MetaCyc:TRIMETHYLAMINE xref: PDBeChem:KEN xref: PMID:14047118 "Europe PMC" xref: PMID:15304308 "Europe PMC" xref: PMID:15752091 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:1801314 "Europe PMC" xref: PMID:24591617 "Europe PMC" xref: PMID:2501587 "Europe PMC" xref: PMID:5161463 "Europe PMC" xref: Reaxys:956566 "Reaxys" xref: Wikipedia:Trimethylamine is_a: CHEBI:25274 ! methylamines is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:58389 ! trimethylammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GETQZCLCWQTVFV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.11030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C" xsd:string [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:18153 name: ethene namespace: chebi_ontology alt_id: CHEBI:14230 alt_id: CHEBI:24000 alt_id: CHEBI:4899 subset: 3_STAR synonym: "Aethen" RELATED [ChEBI] synonym: "Aethylen" RELATED [ChEBI] synonym: "CH2=CH2" RELATED [IUPAC] synonym: "ethene" EXACT [UniProt] synonym: "ethene" EXACT IUPAC_NAME [IUPAC] synonym: "Ethylene" RELATED [KEGG_COMPOUND] synonym: "H2C=CH2" RELATED [ChEBI] synonym: "R-1150" RELATED [ChEBI] xref: Beilstein:1730731 "Beilstein" xref: BPDB:2009 xref: CAS:74-85-1 "KEGG COMPOUND" xref: Gmelin:214 "Gmelin" xref: KEGG:C06547 xref: KNApSAcK:C00000175 xref: UM-BBD_compID:c0359 "UM-BBD" is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:32878 ! alkene relationship: has_role CHEBI:37848 ! plant hormone relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4/c1-2/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VGGSQFUCUMXWEO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.03130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=C" 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:33694 ! biomacromolecule [Term] id: CHEBI:18172 name: fluoroacetate namespace: chebi_ontology alt_id: CHEBI:14273 alt_id: CHEBI:24063 def: "A haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid." [] subset: 3_STAR synonym: "FCH2CO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "fluoroacetate" EXACT [UniProt] synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3536125 "Beilstein" xref: CAS:513-62-2 "NIST Chemistry WebBook" xref: Gmelin:323482 "Gmelin" xref: KEGG:C06108 xref: Reaxys:3536125 "Reaxys" xref: UM-BBD_compID:c0801 "UM-BBD" is_a: CHEBI:85638 ! haloacetate(1-) relationship: is_conjugate_base_of CHEBI:30775 ! fluoroacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2FO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QEWYKACRFQMRMB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.03448" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.00443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CF" xsd:string [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 "Beilstein" xref: CAS:55520-40-6 "ChemIDplus" xref: CAS:556-03-6 "KEGG COMPOUND" xref: Gmelin:27744 "Gmelin" xref: KEGG:C01536 xref: KNApSAcK:C00001397 xref: PMID:17190852 "Europe PMC" xref: Reaxys:515881 "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: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 "Beilstein" xref: CAS:617-65-2 "KEGG COMPOUND" xref: Gmelin:101971 "Gmelin" xref: KEGG:C00302 xref: KEGG:D04341 xref: KNApSAcK:C00001358 xref: KNApSAcK:C00019577 xref: PMID:15739367 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:24616376 "Europe PMC" xref: PMID:24984001 "Europe PMC" xref: Reaxys:1723799 "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:18243 name: dopamine namespace: chebi_ontology alt_id: CHEBI:11695 alt_id: CHEBI:11930 alt_id: CHEBI:14203 alt_id: CHEBI:1764 alt_id: CHEBI:23886 alt_id: CHEBI:43686 def: "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group." [] subset: 3_STAR synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [ChEBI] synonym: "3,4-Dihydroxyphenethylamine" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxytyramine" RELATED [ChemIDplus] synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [ChEBI] synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4-(2-aminoethyl)catechol" RELATED [ChemIDplus] synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [ChemIDplus] synonym: "Deoxyepinephrine" RELATED [DrugBank] synonym: "dopamina" RELATED INN [ChemIDplus] synonym: "Dopamine" EXACT [KEGG_COMPOUND] synonym: "dopamine" RELATED INN [ChEBI] synonym: "dopaminum" RELATED INN [ChemIDplus] synonym: "Hydroxytyramin" RELATED [DrugBank] xref: CAS:51-61-6 "ChemIDplus" xref: Drug_Central:947 "DrugCentral" xref: DrugBank:DB00988 xref: HMDB:HMDB0000073 xref: KEGG:C03758 xref: KEGG:D07870 xref: KNApSAcK:C00001408 xref: LINCS:LSM-4630 xref: MetaCyc:DOPAMINE xref: PMID:10629745 "Europe PMC" xref: PMID:11149432 "Europe PMC" xref: PMID:9422813 "Europe PMC" xref: Reaxys:1072822 "Reaxys" xref: Wikipedia:Dopamine is_a: CHEBI:33567 ! catecholamine relationship: has_role CHEBI:35522 ! beta-adrenergic agonist relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:48560 ! dopaminergic agent 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:59905 ! dopaminium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYFYYTLLBUKUHU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.17840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1ccc(O)c(O)c1" 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 [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 "KEGG COMPOUND" xref: DrugBank:DB01592 xref: HMDB:HMDB0015531 xref: KEGG:C00023 xref: Reaxys:4122945 "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: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:18262 name: dodecanoate namespace: chebi_ontology alt_id: CHEBI:14187 alt_id: CHEBI:23863 def: "A medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3." [] subset: 3_STAR synonym: "1-undecanecarboxylate" RELATED [ChEBI] synonym: "C12 fatty acid anion" RELATED [ChEBI] synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC] synonym: "dodecanoate" EXACT [UniProt] synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "dodecoate" RELATED [ChEBI] synonym: "dodecylate" RELATED [ChEBI] synonym: "duodecyclate" RELATED [ChEBI] synonym: "duodecylate" RELATED [ChEBI] synonym: "laurate" RELATED [ChEBI] synonym: "laurostearate" RELATED [ChEBI] synonym: "n-dodecanoate" RELATED [ChEBI] synonym: "undecane-1-carboxylate" RELATED [ChEBI] synonym: "vulvate" RELATED [ChEBI] xref: Beilstein:3588839 "Beilstein" xref: Gmelin:333430 "Gmelin" xref: KEGG:C02679 xref: MetaCyc:DODECANOATE xref: Reaxys:3588839 "Reaxys" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion is_a: CHEBI:76619 ! omega-methyl fatty acid anion is_a: CHEBI:78119 ! fatty acid anion 12:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:30805 ! dodecanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H23O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "POULHZVOKOAJMA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.17035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCC)CCC([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:18276 name: dihydrogen namespace: chebi_ontology alt_id: CHEBI:13350 alt_id: CHEBI:25363 alt_id: CHEBI:5785 def: "An elemental molecule consisting of two hydrogens joined by a single bond." [] subset: 3_STAR synonym: "dihydrogen" EXACT [ChEBI] synonym: "dihydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "E 949" RELATED [ChEBI] synonym: "E-949" RELATED [ChEBI] synonym: "E949" RELATED [ChEBI] synonym: "H2" RELATED [UniProt] synonym: "H2" RELATED [KEGG_COMPOUND] synonym: "H2" RELATED [IUPAC] synonym: "Hydrogen" RELATED [KEGG_COMPOUND] synonym: "molecular hydrogen" RELATED [ChEBI] xref: CAS:1333-74-0 "KEGG COMPOUND" xref: Gmelin:3 "Gmelin" xref: HMDB:HMDB0001362 xref: KEGG:C00282 xref: MetaCyc:HYDROGEN-MOLECULE xref: MolBase:748 xref: PMID:15303745 "Europe PMC" xref: PMID:16517646 "Europe PMC" xref: PMID:18706888 "Europe PMC" xref: PMID:19905000 "Europe PMC" xref: PMID:19908827 "Europe PMC" xref: PMID:20568549 "Europe PMC" xref: PMID:24171421 "Europe PMC" xref: Reaxys:3587189 "Reaxys" xref: Wikipedia:Hydrogen is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33260 ! elemental hydrogen relationship: has_role CHEBI:15022 ! electron donor relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:33292 ! fuel relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77974 ! food packaging gas property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFHFLCQGNIYNRP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "2.01588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "2.01565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][H]" 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 "Beilstein" xref: CAS:4484-88-2 "ChemIDplus" 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] xref: CAS:7439-96-5 "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:18292 name: jasmonic acid namespace: chebi_ontology alt_id: CHEBI:14486 alt_id: CHEBI:18487 alt_id: CHEBI:95 def: "An oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring." [] subset: 3_STAR synonym: "(-)-Jasmonic acid" RELATED [KEGG_COMPOUND] synonym: "(-)-jasmonic acid" RELATED [ChEBI] synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" RELATED [ChEBI] synonym: "(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid" RELATED [LIPID_MAPS] synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" RELATED [IUBMB] synonym: "Jasmonate" RELATED [KEGG_COMPOUND] synonym: "Jasmonic acid" EXACT [KEGG_COMPOUND] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC] xref: BPDB:2440 xref: CAS:6894-38-8 "ChemIDplus" xref: HMDB:HMDB0032797 xref: KEGG:C08491 xref: KNApSAcK:C00000218 xref: LIPID_MAPS_instance:LMFA02020001 "LIPID MAPS" xref: PMID:17470145 "Europe PMC" xref: PMID:19704561 "Europe PMC" xref: Reaxys:2692609 "Reaxys" xref: Wikipedia:Jasmonic_acid is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:58431 ! jasmonate(1-) relationship: is_enantiomer_of CHEBI:139300 ! (+)-jasmonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNJFBWYDHIGLCU-HWKXXFMVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.26950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "210.12559" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O" xsd:string [Term] id: CHEBI:18295 name: histamine namespace: chebi_ontology alt_id: CHEBI:14401 alt_id: CHEBI:24596 alt_id: CHEBI:43187 alt_id: CHEBI:817 def: "A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group." [] subset: 3_STAR synonym: "1H-Imidazole-4-ethanamine" RELATED [KEGG_COMPOUND] synonym: "2-(1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "2-(4-Imidazolyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "HISTAMINE" EXACT [PDBeChem] synonym: "Histamine" EXACT [KEGG_COMPOUND] xref: Beilstein:2012 "Beilstein" xref: CAS:51-45-6 "ChemIDplus" xref: Drug_Central:1375 "DrugCentral" xref: Gmelin:2968 "Gmelin" xref: HMDB:HMDB0000870 xref: KEGG:C00388 xref: KEGG:D08040 xref: KNApSAcK:C00001414 xref: MetaCyc:HISTAMINE xref: PDBeChem:HSM xref: PMID:16399866 "Europe PMC" xref: PMID:19547708 "Europe PMC" xref: PMID:19843401 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24101735 "Europe PMC" xref: Reaxys:2012 "Reaxys" xref: Wikipedia:Histamine is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:64365 ! aralkylamino compound relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:58432 ! histaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTYJJOPFIAHURM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "111.14518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.07965" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1c[nH]cn1" 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 "Beilstein" xref: Beilstein:605762 "Beilstein" xref: CAS:110-16-7 "ChemIDplus" xref: DrugBank:DB04299 xref: Gmelin:49854 "Gmelin" xref: HMDB:HMDB0000176 xref: KEGG:C01384 xref: KNApSAcK:C00007417 xref: MetaCyc:MALEATE xref: PDBeChem:MAE xref: PMID:10952545 "Europe PMC" xref: PMID:11386868 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:9591280 "Europe PMC" xref: Reaxys:605762 "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: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 "Beilstein" xref: CAS:79-10-7 "KEGG COMPOUND" xref: DrugBank:DB02579 xref: Gmelin:1817 "Gmelin" xref: HMDB:HMDB0031647 xref: KEGG:C00511 xref: LIPID_MAPS_instance:LMFA01030193 "LIPID MAPS" xref: MetaCyc:MY148411 xref: MetaCyc:MY149879 xref: PDBeChem:AKR xref: PMID:24650085 "Europe PMC" xref: PMID:24673501 "Europe PMC" xref: Reaxys:635743 "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: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 "Beilstein" xref: CAS:3483-12-3 "KEGG COMPOUND" xref: DrugBank:DB04447 xref: KEGG:C00265 xref: LINCS:LSM-36870 xref: PMID:16901854 "Europe PMC" xref: PMID:18022205 "Europe PMC" xref: PMID:23673948 "Europe PMC" xref: PMID:24124079 "Europe PMC" xref: PMID:7592847 "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:18332 name: L-thyroxine namespace: chebi_ontology alt_id: CHEBI:13177 alt_id: CHEBI:21406 alt_id: CHEBI:45848 alt_id: CHEBI:7663 def: "The L-enantiomer of thyroxine." [] subset: 3_STAR synonym: "3,3',5,5'-tetraiodo-L-thyronine" RELATED [ChemIDplus] synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" RELATED [PDBeChem] synonym: "3,5,3',5'-tetraiodo-L-thyronine" RELATED [ChemIDplus] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC] synonym: "L-T4" RELATED [ChemIDplus] synonym: "L-Thyroxine" EXACT [KEGG_COMPOUND] synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC] synonym: "Levothyroxin" RELATED [KEGG_COMPOUND] synonym: "levothyroxine" RELATED [ChemIDplus] synonym: "LT4" RELATED [ChEBI] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" RELATED [PDBeChem] synonym: "T4" RELATED [KEGG_COMPOUND] synonym: "T4" RELATED [ChEBI] xref: Beilstein:2228515 "Beilstein" xref: Beilstein:7002831 "Beilstein" xref: CAS:51-48-9 "KEGG COMPOUND" xref: Drug_Central:2646 "DrugCentral" xref: DrugBank:DB00451 xref: KEGG:C01829 xref: KEGG:D08125 xref: LINCS:LSM-5447 xref: PDBeChem:T44 xref: PMID:15206581 "Europe PMC" xref: PMID:18996189 "Europe PMC" xref: PMID:20483419 "Europe PMC" xref: PMID:2062236 "Europe PMC" xref: PMID:21035598 "Europe PMC" xref: PMID:24216002 "Europe PMC" xref: PMID:24548294 "Europe PMC" xref: PMID:24610609 "Europe PMC" xref: VSDB:3004 xref: Wikipedia:Levothyroxine is_a: CHEBI:30660 ! thyroxine is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid is_a: CHEBI:84144 ! L-phenylalanine derivative relationship: has_role CHEBI:50671 ! antithyroid drug relationship: has_role CHEBI:60311 ! thyroid hormone relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:60302 ! L-thyroxine(1-) relationship: is_enantiomer_of CHEBI:30659 ! D-thyroxine relationship: is_tautomer_of CHEBI:58448 ! L-thyroxine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "776.87006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.68669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" xsd:string [Term] id: CHEBI:18361 name: diphosphate(4-) namespace: chebi_ontology alt_id: CHEBI:13420 alt_id: CHEBI:42009 subset: 3_STAR synonym: "[O3POPO3](4-)" RELATED [IUPAC] synonym: "Diphosphat" RELATED [ChEBI] synonym: "DIPHOSPHATE" RELATED [PDBeChem] synonym: "Diphosphate" RELATED [KEGG_COMPOUND] synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC] synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "P2O7(4-)" RELATED [IUPAC] synonym: "PPi" RELATED [KEGG_COMPOUND] synonym: "Pyrophosphat" RELATED [ChEBI] synonym: "Pyrophosphate" RELATED [KEGG_COMPOUND] synonym: "pyrophosphate ion" RELATED [ChemIDplus] xref: CAS:14000-31-8 "ChemIDplus" xref: Gmelin:26938 "Gmelin" xref: KEGG:C00013 xref: PDBeChem:DPO is_a: CHEBI:35782 ! diphosphate ion relationship: is_conjugate_base_of CHEBI:33019 ! diphosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPPKVPWEQAFLFU-UHFFFAOYSA-J" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.94332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.91412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OP([O-])([O-])=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 "Beilstein" xref: CAS:14265-44-2 "ChemIDplus" xref: Gmelin:1997 "Gmelin" xref: KEGG:C00009 xref: PDBeChem:PO4 "ChEBI" xref: Reaxys:3903772 "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:18385 name: thiamine(1+) namespace: chebi_ontology alt_id: CHEBI:15227 alt_id: CHEBI:26941 alt_id: CHEBI:46393 alt_id: CHEBI:9530 subset: 3_STAR synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [PDBeChem] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC] synonym: "Aneurin" RELATED [KEGG_COMPOUND] synonym: "Antiberiberi factor" RELATED [KEGG_COMPOUND] synonym: "Thiamin" RELATED [KEGG_COMPOUND] synonym: "Thiamine" RELATED [KEGG_COMPOUND] synonym: "thiamine" RELATED [UniProt] synonym: "thiamine(1+) ion" RELATED [ChEBI] synonym: "thiaminium" RELATED [ChEBI] synonym: "Vitamin B1" RELATED [KEGG_COMPOUND] xref: Beilstein:3595616 "Beilstein" xref: Drug_Central:2832 "DrugCentral" xref: DrugBank:DB00152 xref: Gmelin:334462 "Gmelin" xref: KEGG:C00378 xref: KEGG:D08580 xref: KNApSAcK:C00000775 xref: LINCS:LSM-5996 xref: PDBeChem:VIB xref: Wikipedia:Thiamine is_a: CHEBI:26948 ! thiamine 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:49107 ! thiamine(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17N4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZRWCGZRTZMZEH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.35574" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "265.11176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" xsd:string [Term] id: CHEBI:18401 name: phenylacetate namespace: chebi_ontology alt_id: CHEBI:14779 alt_id: CHEBI:25975 def: "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid." [] subset: 3_STAR synonym: "2-phenylacetate" RELATED [UniProt] synonym: "2-phenylethanoate" RELATED [ChEBI] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC] synonym: "phenylacetate anion" RELATED [ChEBI] synonym: "phenylacetate(1-)" RELATED [ChEBI] synonym: "phenylacetic acid anion" RELATED [ChEBI] xref: Beilstein:3539899 "Beilstein" xref: Gmelin:327522 "Gmelin" xref: MetaCyc:PHENYLACETATE xref: Reaxys:3539899 "Reaxys" xref: UM-BBD_compID:c0211 "UM-BBD" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate 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_base_of CHEBI:30745 ! phenylacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLJVXDMOQOGPHL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.13998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.04515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)Cc1ccccc1" 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 "KEGG COMPOUND" xref: HMDB:HMDB0060292 xref: KEGG:C01326 xref: KNApSAcK:C00007569 xref: MetaCyc:HCN xref: PMID:19849830 "Europe PMC" xref: PMID:26700190 "Europe PMC" xref: PMID:26778429 "Europe PMC" xref: PMID:26823582 "Europe PMC" xref: PMID:26940198 "Europe PMC" xref: PMID:27123778 "Europe PMC" xref: Reaxys:1718793 "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: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: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(1-)" RELATED [IUPAC] 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: "superoxyde" RELATED [ChEBI] xref: CAS:11062-77-4 "NIST Chemistry WebBook" xref: Gmelin:487 "Gmelin" xref: KEGG:C00704 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:18422 name: sulfur dioxide namespace: chebi_ontology alt_id: CHEBI:45789 alt_id: CHEBI:8992 alt_id: CHEBI:9351 subset: 3_STAR synonym: "[SO2]" RELATED [IUPAC] synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "R-764" RELATED [ChEBI] synonym: "Schwefel(IV)-oxid" RELATED [ChEBI] synonym: "Schwefeldioxid" RELATED [ChemIDplus] synonym: "SO2" RELATED [IUPAC] synonym: "SO2" RELATED [KEGG_COMPOUND] synonym: "SULFUR DIOXIDE" EXACT [PDBeChem] synonym: "Sulfur dioxide" EXACT [KEGG_COMPOUND] synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "sulfurous anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "sulfurous oxide" RELATED [NIST_Chemistry_WebBook] synonym: "sulphur dioxide" RELATED [NIST_Chemistry_WebBook] xref: CAS:7446-09-5 "KEGG COMPOUND" xref: Gmelin:1443 "Gmelin" xref: KEGG:C05532 xref: KEGG:C09306 xref: KEGG:D05961 xref: PDBeChem:SO2 is_a: CHEBI:48154 ! sulfur oxide is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:78003 ! food bleaching agent relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2S/c1-3-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RAHZWNYVWXNFOC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "64.06480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.96190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=S=O" xsd:string [Term] id: CHEBI:18624 name: (E)-1,3-dichloropropene namespace: chebi_ontology def: "A 1,3-dichloropropene with a (E)-configuration." [] subset: 3_STAR synonym: "(1E)-1,3-Dichloro-1-propene" RELATED [NIST_Chemistry_WebBook] synonym: "(1E)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-1,3-Dichloro-1-propene" RELATED [ChemIDplus] synonym: "(E)-1,3-Dichloropropene" EXACT [ChemIDplus] synonym: "D-D 92" RELATED [KEGG_COMPOUND] synonym: "trans-1,3-Dichloro-1-propene" RELATED [ChemIDplus] synonym: "trans-1,3-Dichloropropene" RELATED [KEGG_COMPOUND] synonym: "trans-1,3-Dichloropropylene" RELATED [NIST_Chemistry_WebBook] synonym: "trans-3-Chloroallyl chloride" RELATED [KEGG_COMPOUND] xref: Beilstein:8403040 "Beilstein" xref: CAS:10061-02-6 "KEGG COMPOUND" xref: CAS:542-75-6 "KEGG COMPOUND" xref: HMDB:HMDB0013592 xref: KEGG:C06609 xref: KEGG:C18627 xref: MetaCyc:CPD-9112 xref: PMID:15473640 "Europe PMC" xref: PMID:18576217 "Europe PMC" xref: PMID:23899962 "Europe PMC" xref: Reaxys:8403040 "Reaxys" xref: UM-BBD_compID:c0611 "UM-BBD" is_a: CHEBI:18918 ! 1,3-dichloropropene relationship: has_parent_hydride CHEBI:16052 ! propene relationship: has_role CHEBI:39276 ! fumigant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UOORRWUZONOOLO-OWOJBTEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.97000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC\\C=C\\Cl" xsd:string [Term] id: CHEBI:18723 name: nicotine namespace: chebi_ontology def: "A racemate composed of equimolar amounts of (R)- and (S)-nicotine." [] subset: 3_STAR synonym: "(+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine" RELATED [KEGG_COMPOUND] synonym: "(+-)-nicotine" RELATED [ChemIDplus] synonym: "(R,S)-nicotine" RELATED [ChemIDplus] synonym: "(RS)-nicotine" RELATED [UM-BBD] synonym: "nicotin" RELATED [ChEBI] synonym: "nikotin" RELATED [ChEBI] synonym: "rac-3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:82108 "Beilstein" xref: Beilstein:82111 "Beilstein" xref: CAS:22083-74-5 "KEGG COMPOUND" xref: DrugBank:DB00184 xref: HMDB:HMDB0014330 xref: KEGG:C16150 xref: KNApSAcK:C00002057 xref: PMID:10751565 "Europe PMC" xref: PMID:11192937 "Europe PMC" xref: PMID:11471991 "Europe PMC" xref: PMID:11559179 "Europe PMC" xref: PMID:11682702 "Europe PMC" xref: PMID:11714820 "Europe PMC" xref: PMID:11719700 "Europe PMC" xref: PMID:11801622 "Europe PMC" xref: PMID:11818389 "Europe PMC" xref: PMID:11860617 "Europe PMC" xref: PMID:12197757 "Europe PMC" xref: PMID:12700710 "Europe PMC" xref: PMID:12965231 "Europe PMC" xref: PMID:14715938 "Europe PMC" xref: PMID:15183514 "Europe PMC" xref: PMID:15251917 "Europe PMC" xref: PMID:15313135 "Europe PMC" xref: PMID:15458549 "Europe PMC" xref: PMID:15707677 "Europe PMC" xref: PMID:15894687 "Europe PMC" xref: PMID:15960296 "Europe PMC" xref: PMID:15961264 "Europe PMC" xref: PMID:16496293 "Europe PMC" xref: PMID:16950410 "Europe PMC" xref: PMID:17167832 "Europe PMC" xref: PMID:17206646 "Europe PMC" xref: PMID:17438652 "Europe PMC" xref: PMID:17498149 "Europe PMC" xref: PMID:17942810 "Europe PMC" xref: PMID:18077004 "Europe PMC" xref: PMID:18311975 "Europe PMC" xref: PMID:18380035 "Europe PMC" xref: PMID:18383130 "Europe PMC" xref: PMID:18651995 "Europe PMC" xref: PMID:18922921 "Europe PMC" xref: PMID:19100331 "Europe PMC" xref: PMID:19287496 "Europe PMC" xref: PMID:19389046 "Europe PMC" xref: PMID:19465085 "Europe PMC" xref: PMID:20338106 "Europe PMC" xref: PMID:20528766 "Europe PMC" xref: PMID:21636612 "Europe PMC" xref: PMID:21822688 "Europe PMC" xref: PMID:21945235 "Europe PMC" xref: PMID:22129149 "Europe PMC" xref: PMID:22218403 "Europe PMC" xref: PMID:22331007 "Europe PMC" xref: PMID:22377934 "Europe PMC" xref: PMID:22448647 "Europe PMC" xref: PMID:22459798 "Europe PMC" xref: PMID:22529223 "Europe PMC" xref: PMID:22573728 "Europe PMC" xref: PMID:22585541 "Europe PMC" xref: PMID:22589423 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:22792725 "Europe PMC" xref: PMID:22855884 "Europe PMC" xref: PMID:22930863 "Europe PMC" xref: PMID:22935730 "Europe PMC" xref: PMID:23108361 "Europe PMC" xref: PMID:23117126 "Europe PMC" xref: PMID:7097594 "Europe PMC" xref: PMID:7564279 "Europe PMC" xref: PMID:7566693 "Europe PMC" xref: PMID:7807214 "Europe PMC" xref: PMID:7896575 "Europe PMC" xref: PMID:8156919 "Europe PMC" xref: PMID:8545712 "Europe PMC" xref: PMID:8764340 "Europe PMC" xref: PMID:9203638 "Europe PMC" xref: PMID:9450943 "Europe PMC" xref: PMID:9621392 "Europe PMC" xref: Reaxys:82108 "Reaxys" xref: UM-BBD_compID:c0468 "UM-BBD" xref: Wikipedia:Nicotine is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:17688 ! (S)-nicotine relationship: has_part CHEBI:39162 ! (R)-nicotine relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:47958 ! nicotinic acetylcholine receptor agonist relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:50846 ! immunomodulator relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:52290 ! mitogen relationship: has_role CHEBI:59163 ! biomarker [Term] id: CHEBI:18853 name: 1,1-dimethylhydrazine namespace: chebi_ontology def: "A member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1." [] subset: 3_STAR synonym: "1,1-Dimethylhydrazin" RELATED [ChemIDplus] synonym: "1,1-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC] synonym: "Dimazine" RELATED [ChemIDplus] synonym: "gem-Dimethylhydrazine" RELATED [ChemIDplus] synonym: "N,N-Dimethylhydrazine" RELATED [ChemIDplus] synonym: "unsymmetrical dimethylhydrazine" RELATED [ChEBI] xref: Beilstein:605261 "Beilstein" xref: CAS:57-14-7 "KEGG COMPOUND" xref: KEGG:C19233 xref: PMID:13438582 "Europe PMC" xref: PMID:15585150 "Europe PMC" xref: PMID:17234248 "Europe PMC" xref: PMID:20638496 "Europe PMC" xref: PMID:5569836 "Europe PMC" xref: Reaxys:605261 "Reaxys" xref: Wikipedia:Unsymmetrical_dimethylhydrazine is_a: CHEBI:24631 ! hydrazines relationship: has_functional_parent CHEBI:15571 ! hydrazine relationship: has_role CHEBI:33292 ! fuel 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 "C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHUYHJGZWVXEHW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)N" xsd:string [Term] id: CHEBI:18882 name: 1,2-dichloroethene namespace: chebi_ontology subset: 3_STAR synonym: "1,2-Dichloraethen" RELATED [ChEBI] synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2-dichloroethylene" RELATED [ChemIDplus] synonym: "acetylene dichloride" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1719345 "ChemIDplus" xref: CAS:540-59-0 "NIST Chemistry WebBook" xref: Gmelin:100732 "Gmelin" is_a: CHEBI:23142 ! chloroethenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KFUSEUYYWQURPO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.94268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Cl)=C([H])Cl" xsd:string [Term] id: CHEBI:18918 name: 1,3-dichloropropene namespace: chebi_ontology def: "A chloropropene with two chloro substituents at positions 1 and 3 respectively.." [] subset: 3_STAR xref: Pesticides:1\,3-dichloropropene "Alan Wood's Pesticides" xref: PMID:19259476 "Europe PMC" xref: Wikipedia:1\,3-dichloropropene is_a: CHEBI:23162 ! chloropropene relationship: has_role CHEBI:25491 ! nematicide [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:190358 name: azobenzene namespace: chebi_ontology def: "A molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds." [] subset: 3_STAR synonym: "(E)-1,2-diphenyldiazene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Diphenyldiazene" RELATED [ChemIDplus] synonym: "Azobenzide" RELATED [ChemIDplus] synonym: "Azobenzol" RELATED [ChemIDplus] synonym: "Azobisbenzene" RELATED [ChemIDplus] synonym: "Azodibenzene" RELATED [ChemIDplus] synonym: "Azodibenzeneazofume" RELATED [ChemIDplus] synonym: "Azofume" RELATED [ChemIDplus] synonym: "Benzeneazobenzene" RELATED [ChemIDplus] synonym: "Benzofume" RELATED [ChemIDplus] synonym: "Diazobenzene" RELATED [ChemIDplus] synonym: "Diphenyldiazene" RELATED [ChemIDplus] synonym: "diphenyldiazene" EXACT IUPAC_NAME [IUPAC] synonym: "Diphenyldiimide" RELATED [ChemIDplus] synonym: "trans-Azobenzene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:742609 "Beilstein" xref: CAS:103-33-3 "ChemIDplus" xref: Gmelin:4376 "Gmelin" xref: PPDB:1296 is_a: CHEBI:22682 ! azobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMLAVOWQYNRWNQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.22120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc(cc1)N=Nc1ccccc1" xsd:string [Term] id: CHEBI:19168 name: 17-oxo steroid namespace: chebi_ontology def: "Any oxo steroid carrying the oxo group at position 17." [] subset: 3_STAR synonym: "17-keto steroids" RELATED [ChEBI] synonym: "17-ketosteroids" RELATED [ChEBI] synonym: "17-oxo steroids" RELATED [ChEBI] is_a: CHEBI:35789 ! oxo steroid is_a: CHEBI:3992 ! cyclic ketone [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:19331 name: (2,4,5-trichlorophenoxy)acetate namespace: chebi_ontology def: "A chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid." [] subset: 3_STAR synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC] synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI] xref: Gmelin:434053 "Gmelin" xref: MetaCyc:CPD-10896 xref: UM-BBD_compID:c0361 "UM-BBD" is_a: CHEBI:23151 ! chlorophenoxyacetate anion relationship: is_conjugate_base_of CHEBI:27903 ! (2,4,5-trichlorophenoxy)acetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H4Cl3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SMYMJHWAQXWPDB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.47366" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.92315" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:19351 name: (2,4-dichlorophenoxy)acetate namespace: chebi_ontology def: "A chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC] synonym: "(2,4-dichlorophenoxy)acetate" EXACT [UniProt] synonym: "2,4-D" RELATED [UM-BBD] synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI] xref: Beilstein:3614847 "Beilstein" xref: Gmelin:330841 "Gmelin" xref: MetaCyc:CPD-9009 xref: UM-BBD_compID:c0288 "UM-BBD" is_a: CHEBI:23151 ! chlorophenoxyacetate anion relationship: is_conjugate_base_of CHEBI:28854 ! 2,4-D property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVSKIKFHRZPJSS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.03000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.96212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COc1ccc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:19391 name: 2,6-dibromophenol namespace: chebi_ontology def: "A dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines." [] subset: 3_STAR synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2043614 "Beilstein" xref: CAS:608-33-3 "KEGG COMPOUND" xref: Gmelin:1006446 "Gmelin" xref: KEGG:C16247 xref: UM-BBD_compID:c0533 "UM-BBD" is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:33625 ! dibromophenol relationship: has_functional_parent CHEBI:37151 ! 1,3-dibromobenzene relationship: has_role CHEBI:76507 ! marine metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Br2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SSIZLKDLDKIHEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "251.90336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.86289" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(Br)cccc1Br" xsd:string [Term] id: CHEBI:19432 name: 2-acetamidofluorenes namespace: chebi_ontology def: "An ortho-fused polycyclic arene, or derivative thereof, that consists of 9H-fluorene bearing an acetamido substituent at position 2." [] subset: 3_STAR is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:19503 name: propachlor namespace: chebi_ontology def: "An anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent." [] subset: 3_STAR synonym: "2-Chloro-N-(1-methylethyl)-N-phenylacetamide" RELATED [ChemIDplus] synonym: "2-chloro-N-isopropyl-N-phenylacetamide" EXACT IUPAC_NAME [IUPAC] synonym: "2-chloro-N-isopropylacetanilide" RELATED [ChEBI] synonym: "alpha-chloro-N-isopropylacetanilid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Chloro-N-isopropylacetanilide" RELATED [ChemIDplus] synonym: "Bexton 4L" RELATED BRAND_NAME [ChemIDplus] synonym: "Chloressigsaeure-N-isopropylanilid" RELATED [ChemIDplus] synonym: "Kartex A" RELATED BRAND_NAME [ChemIDplus] synonym: "N-isopropyl-2-chloroacetanilide" RELATED [ChEBI] synonym: "N-isopropyl-alpha-chloroacetanilide" RELATED [UM-BBD] synonym: "Nitacid" RELATED BRAND_NAME [ChemIDplus] synonym: "Niticid" RELATED BRAND_NAME [ChemIDplus] synonym: "Propachlore" RELATED BRAND_NAME [ChemIDplus] synonym: "Ramrod 65" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:2103903 "ChemIDplus" xref: CAS:1918-16-7 "KEGG COMPOUND" xref: KEGG:C18759 xref: Pesticides:propachlor "Alan Wood's Pesticides" xref: PMID:22953837 "Europe PMC" xref: PMID:7272464 "Europe PMC" xref: PPDB:543 xref: Reaxys:2103903 "Reaxys" xref: UM-BBD_compID:c0653 "UM-BBD" xref: Wikipedia:Propachlor is_a: CHEBI:13248 ! anilide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:24527 ! herbicide 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 "C11H14ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MFOUDYKPLGXPGO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.68800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.07639" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)N(C(=O)CCl)c1ccccc1" xsd:string [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:20156 name: 3-oxo-Delta(1) steroid namespace: chebi_ontology alt_id: CHEBI:13603 alt_id: CHEBI:1625 def: "Any 3-oxo steroid that contains a double bond between positions 1 and 2." [] subset: 3_STAR synonym: "3-keto-Delta(1) steroid" RELATED [ChEBI] synonym: "3-keto-Delta(1) steroids" RELATED [ChEBI] synonym: "3-oxo Delta(1)-steroid" RELATED [ChEBI] synonym: "3-oxo Delta(1)-steroids" RELATED [ChEBI] synonym: "3-oxo-Delta(1) steroid" EXACT [ChEBI] synonym: "3-oxo-Delta(1) steroids" RELATED [ChEBI] synonym: "3-oxo-Delta(1)-steroids" RELATED [ChEBI] synonym: "3-oxo-Delta1-steroid" RELATED [ChEBI] synonym: "3-oxo-Delta1-steroids" RELATED [ChEBI] synonym: "a 3-oxo-Delta(1)-steroid" RELATED [UniProt] xref: KEGG:C02941 xref: MetaCyc:3-Oxo-Delta-1-Steroids is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:51689 ! enone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H27OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "271.418" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.20619" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(C=CC(C4)=O)C" xsd:string [Term] id: CHEBI:20313 name: 4-aminobenzenesulfonate namespace: chebi_ontology def: "An aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid." [] subset: 3_STAR synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1876299 "Beilstein" xref: Gmelin:131013 "Gmelin" xref: Reaxys:1876299 "Reaxys" xref: UM-BBD_compID:c0551 "UM-BBD" is_a: CHEBI:22493 ! aminobenzenesulfonate relationship: has_role CHEBI:76206 ! xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:27500 ! 4-aminobenzenesulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HVBSAKJJOYLTQU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.18200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.00739" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)S([O-])(=O)=O" xsd:string [Term] id: CHEBI:20331 name: 4-chloroaniline namespace: chebi_ontology alt_id: CHEBI:116809 alt_id: CHEBI:34397 def: "A chloroaniline in which the chloro atom is para to the aniline amino group." [] subset: 3_STAR synonym: "1-Amino-4-chlorobenzene" RELATED [KEGG_COMPOUND] synonym: "4-Amino-1-chlorobenzene" RELATED [ChemIDplus] synonym: "4-Chloro-phenylamine" RELATED [ChEMBL] synonym: "4-Chloroaniline" EXACT [KEGG_COMPOUND] synonym: "4-chloroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "4-Chlorobenzenamine" RELATED [ChemIDplus] synonym: "p-Chloroaniline" RELATED [ChemIDplus] synonym: "para-Chloroaniline" RELATED [ChemIDplus] xref: Beilstein:471359 "Beilstein" xref: CAS:106-47-8 "ChemIDplus" xref: KEGG:C14450 xref: PMID:10848923 "Europe PMC" xref: PMID:24038698 "Europe PMC" xref: Reaxys:471359 "Reaxys" xref: UM-BBD_compID:c0766 "UM-BBD" xref: Wikipedia:4-Chloroaniline is_a: CHEBI:23130 ! chloroaniline is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6ClN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSNSCYSYFYORTR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "127.57200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.01888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:20432 name: imidazolone namespace: chebi_ontology subset: 3_STAR synonym: "imidazolones" RELATED [ChEBI] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:20569 name: EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of 3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19)." [] subset: 3_STAR synonym: "3-enol-pyruvoylshikimate-5-phosphate synthase inhibitor" RELATED [ChEBI] synonym: "3-enol-pyruvoylshikimate-5-phosphate synthase inhibitors" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) inhibitor" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) inhibitors" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase inhibitor" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase inhibitors" RELATED [ChEBI] synonym: "5-enolpyruvylshikimate-3-phosphate synthase inhibitor" RELATED [ChEBI] synonym: "5-enolpyruvylshikimate-3-phosphate synthase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.19 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.19 inhibitors" RELATED [ChEBI] synonym: "EPSP synthase inhibitor" RELATED [ChEBI] synonym: "EPSP synthase inhibitors" RELATED [ChEBI] synonym: "phosphoenolpyruvate:3-phosphoshikimate 5-O-(1-carboxyvinyl)-transferase inhibitor" RELATED [ChEBI] synonym: "phosphoenolpyruvate:3-phosphoshikimate 5-O-(1-carboxyvinyl)-transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:20664 name: 5beta-cholane namespace: chebi_ontology subset: 3_STAR synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2048472 "Beilstein" is_a: CHEBI:35519 ! cholane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H42" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSHQKIURKJITMZ-OBUPQJQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.59028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.32865" 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)CCC" 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 "Europe PMC" xref: PMID:18524423 "Europe PMC" xref: PMID:7342604 "Europe PMC" is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:207496 name: furfuryl alcohol namespace: chebi_ontology def: "A furan bearing a hydroxymethyl substituent at the 2-position." [] subset: 3_STAR synonym: "(2-furyl)methanol" RELATED [ChemIDplus] synonym: "2-Furancarbinol" RELATED [ChemIDplus] synonym: "2-Furane-methanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Furanmethanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Furanylmethanol" RELATED [ChemIDplus] synonym: "2-Furfuryl alcohol" RELATED [ChemIDplus] synonym: "2-Furylcarbinol" RELATED [ChemIDplus] synonym: "2-Furylmethanol" RELATED [ChemIDplus] synonym: "2-Hydroxymethylfuran" RELATED [ChemIDplus] synonym: "2-hydroxymethylfurane" RELATED [NIST_Chemistry_WebBook] synonym: "5-Hydroxymethylfuran" RELATED [ChemIDplus] synonym: "alpha-furylcarbinol" RELATED [ChemIDplus] synonym: "Furan-2-yl-methanol" RELATED [ChEMBL] synonym: "furan-2-ylmethanol" EXACT IUPAC_NAME [IUPAC] synonym: "Furfural alcohol" RELATED [ChemIDplus] synonym: "Furfuranol" RELATED [ChemIDplus] synonym: "Furylcarbinol" RELATED [ChemIDplus] xref: Beilstein:106291 "Beilstein" xref: CAS:98-00-0 "NIST Chemistry WebBook" xref: HMDB:HMDB0013742 xref: KEGG:C20441 xref: MetaCyc:CPD-14102 xref: PMID:15081000 "ChEMBL" xref: PMID:22648683 "Europe PMC" xref: PMID:22785445 "Europe PMC" xref: PMID:23466497 "Europe PMC" xref: PMID:24215289 "Europe PMC" xref: PMID:2917974 "Europe PMC" xref: Reaxys:106291 "Reaxys" xref: Wikipedia:Furfuryl_alcohol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24129 ! furans relationship: has_role CHEBI:77523 ! Maillard reaction product property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPFVYQJUAUNWIW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.09990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCc1ccco1" xsd:string [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:21241 name: vitamin C namespace: chebi_ontology subset: 3_STAR synonym: "Vitamin C" EXACT [ChEBI] synonym: "vitamina C" RELATED [ChEBI] synonym: "vitamine C" RELATED [ChEBI] synonym: "vitaminum C" RELATED [ChEBI] xref: PMID:21885436 "Europe PMC" is_a: CHEBI:27314 ! water-soluble vitamin is_a: CHEBI:85046 ! skin lightening agent [Term] id: CHEBI:21601 name: N-acetyl-D-hexosamine namespace: chebi_ontology def: "Any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine." [] subset: 3_STAR synonym: "N-acetyl-D-hexosamine" EXACT [UniProt] synonym: "N-acetyl-D-hexosamines" RELATED [ChEBI] synonym: "N-acetylhexosamine" RELATED [ChEBI] synonym: "N-acetylhexosamines" RELATED [ChEBI] is_a: CHEBI:7203 ! N-acetylhexosamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVRNDRQMDRJTHS-BKJPEWSUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "221.208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.08994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O" xsd:string [Term] id: CHEBI:21638 name: N-acylglucosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acylglucosamine" EXACT [ChEBI] synonym: "N-acylglucosamines" RELATED [ChEBI] is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:24271 ! glucosamines [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:21656 name: N-acyl-hexosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acyl-hexosamine" EXACT [ChEBI] synonym: "N-acyl-hexosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [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: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 "Beilstein" xref: CAS:70-25-7 "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: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:22152 name: 2-cis-abscisic acid namespace: chebi_ontology def: "A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry." [] subset: 3_STAR synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "abscisic acid" RELATED [ChEBI] synonym: "Abscisinsaeure" RELATED [ChEBI] synonym: "Abszisinsaeure" RELATED [ChEBI] synonym: "acide abscissique" RELATED [ChEBI] synonym: "acido abscisico" RELATED [ChEBI] xref: Beilstein:2698956 "Beilstein" is_a: CHEBI:62431 ! abscisic acids relationship: has_role CHEBI:73191 ! abscisic acid receptor agonist relationship: is_conjugate_acid_of CHEBI:62071 ! 2-cis-abscisate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H20O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLIDBLDQVAYHNE-LXGGSRJLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.31690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.13616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=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:22180 name: EC 2.2.1.6 (acetolactate synthase) inhibitor namespace: chebi_ontology def: "An EC 2.2.1.* (transketolase/transaldolase) inhibitor that interferes with the action of acetolactate synthase (EC 2.2.1.6)." [] subset: 3_STAR synonym: "acetohydroxy acid synthetase inhibitor" RELATED [ChEBI] synonym: "acetohydroxy acid synthetase inhibitors" RELATED [ChEBI] synonym: "acetohydroxyacid synthase inhibitor" RELATED [ChEBI] synonym: "acetohydroxyacid synthase inhibitors" RELATED [ChEBI] synonym: "acetolactate pyruvate-lyase (carboxylating) inhibitor" RELATED [ChEBI] synonym: "acetolactate pyruvate-lyase (carboxylating) inhibitors" RELATED [ChEBI] synonym: "acetolactate synthase (EC 2.2.1.6) inhibitor" RELATED [ChEBI] synonym: "acetolactate synthase (EC 2.2.1.6) inhibitors" RELATED [ChEBI] synonym: "acetolactate synthase inhibitor" RELATED [ChEBI] synonym: "acetolactate synthase inhibitors" RELATED [ChEBI] synonym: "acetolactic synthetase inhibitor" RELATED [ChEBI] synonym: "acetolactic synthetase inhibitors" RELATED [ChEBI] synonym: "alpha-acetohydroxy acid synthetase inhibitor" RELATED [ChEBI] synonym: "alpha-acetohydroxy acid synthetase inhibitors" RELATED [ChEBI] synonym: "alpha-acetohydroxyacid synthase inhibitor" RELATED [ChEBI] synonym: "alpha-acetohydroxyacid synthase inhibitors" RELATED [ChEBI] synonym: "alpha-acetolactate synthase inhibitor" RELATED [ChEBI] synonym: "alpha-acetolactate synthase inhibitors" RELATED [ChEBI] synonym: "alpha-acetolactate synthetase inhibitor" RELATED [ChEBI] synonym: "alpha-acetolactate synthetase inhibitors" RELATED [ChEBI] synonym: "EC 2.2.1.6 (acetolactate synthase) inhibitors" RELATED [ChEBI] synonym: "EC 2.2.1.6 inhibitor" RELATED [ChEBI] synonym: "EC 2.2.1.6 inhibitors" RELATED [ChEBI] synonym: "pyruvate:pyruvate acetaldehydetransferase (decarboxylating) inhibitor" RELATED [ChEBI] synonym: "pyruvate:pyruvate acetaldehydetransferase (decarboxylating) inhibitors" RELATED [ChEBI] xref: Wikipedia:Acetolactate_synthase is_a: CHEBI:24527 ! herbicide is_a: CHEBI:76876 ! EC 2.2.1.* (transketolase/transaldolase) inhibitor [Term] id: CHEBI:22187 name: acetophenones namespace: chebi_ontology def: "A class or aromatic ketone consisting of acetophenone, PhC(=O)CH3, and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:51867 ! methyl ketone is_a: CHEBI:76224 ! aromatic ketone [Term] id: CHEBI:22216 name: acrylamides namespace: chebi_ontology def: "An enamide which is acrylamide or a derivative of acrylamide obtained by replacement of one or more of its hydrogens." [] subset: 3_STAR xref: PMID:20111795 "Europe PMC" xref: PMID:22214428 "Europe PMC" is_a: CHEBI:51751 ! enamide [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: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 subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:22271 name: aflatoxin namespace: chebi_ontology def: "Any of a group of related and highly toxic secondary metabolites (mycotoxins) whose main structural feature is a fused coumarin-bis(dihydrofuran) ring system and which are produced by strains of the moulds Aspergillus flavus or A. parasiticus, together with further metabolites of these mycotoxins" [] subset: 3_STAR synonym: "aflatoxins" RELATED [ChEBI] xref: PMID:11104412 "Europe PMC" xref: PMID:18757582 "Europe PMC" xref: PMID:20507532 "Europe PMC" xref: PMID:25042713 "Europe PMC" xref: PMID:25112578 "Europe PMC" xref: PMID:25274127 "Europe PMC" xref: PMID:25339440 "Europe PMC" xref: PMID:25466118 "Europe PMC" xref: Wikipedia:Aflatoxin is_a: CHEBI:48210 ! cyclopentafurofurochromene relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:22278 name: alanine 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 alanine by a heteroatom. The definition normally excludes peptides containing alanine residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:22297 name: alditol phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alditol phosphate" EXACT [ChEBI] synonym: "alditol phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63423 ! alditol derivative [Term] id: CHEBI:22307 name: aldoxime namespace: chebi_ontology def: "Oximes of aldehydes RCH=NOH." [] subset: 3_STAR synonym: "aldoxime" EXACT [ChEBI] synonym: "aldoximes" EXACT IUPAC_NAME [IUPAC] synonym: "aldoximes" RELATED [ChEBI] xref: KEGG:C02658 is_a: CHEBI:25750 ! oxime 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 "44.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([*])=NO" xsd:string [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:22324 name: alkyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alkyl phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:22327 name: aliphatic sulfide namespace: chebi_ontology subset: 3_STAR synonym: "aliphatic thioether" RELATED [ChEBI] synonym: "aliphatic thioethers" RELATED [ChEBI] is_a: CHEBI:16385 ! organic sulfide [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:22339 name: alkyne namespace: chebi_ontology def: "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR." [] subset: 3_STAR synonym: "alkyne" EXACT IUPAC_NAME [IUPAC] synonym: "alkynes" EXACT IUPAC_NAME [IUPAC] synonym: "alkynes" RELATED [ChEBI] is_a: CHEBI:33650 ! acyclic acetylene [Term] id: CHEBI:22455 name: alpha-hydroxynitrile namespace: chebi_ontology def: "A hydroxynitrile in which the hydroxy group is located on the carbon alpha to the carbonitrile group." [] subset: 3_STAR synonym: "alpha-hydroxynitriles" RELATED [ChEBI] is_a: CHEBI:24730 ! hydroxynitrile [Term] id: CHEBI:22470 name: alpha-tocopherol namespace: chebi_ontology def: "A tocopherol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a 4,8,12-trimethyltridecyl group at position 2." [] subset: 3_STAR synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus] synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus] synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus] synonym: "E 307" RELATED [ChEBI] synonym: "E-307" RELATED [ChEBI] synonym: "E307" RELATED [ChEBI] synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8176170 "Beilstein" xref: CAS:10191-41-0 "ChemIDplus" xref: PMID:23949732 "Europe PMC" xref: PMID:24683365 "Europe PMC" xref: Wikipedia:Alpha-Tocopherol is_a: CHEBI:27013 ! tocopherol relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77962 ! food antioxidant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H50O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "430.707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "430.38108" xsd:string [Term] id: CHEBI:22472 name: ametryn namespace: chebi_ontology def: "A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively." [] subset: 3_STAR synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" RELATED [ChemIDplus] synonym: "2-methylthio-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus] synonym: "Ametrex" RELATED [ChemIDplus] synonym: "ametryn" EXACT [UM-BBD] synonym: "ametryne" RELATED [ChemIDplus] synonym: "Evik" RELATED [ChemIDplus] synonym: "Gesapax" RELATED [ChemIDplus] synonym: "N(2)-ethyl-6-(methylsulfanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "N(2)-ethyl-N(4)-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" RELATED [UM-BBD] synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI] xref: Beilstein:613099 "Beilstein" xref: CAS:834-12-8 "NIST Chemistry WebBook" xref: KEGG:C18700 xref: MetaCyc:CPD-9343 xref: PDBeChem:RYN xref: Pesticides:ametryn "Alan Wood's Pesticides" xref: PMID:21626650 "Europe PMC" xref: PMID:23566464 "Europe PMC" xref: PMID:24413480 "Europe PMC" xref: PMID:24579518 "Europe PMC" xref: PMID:24757962 "Europe PMC" xref: PPDB:27 xref: Reaxys:613099 "Reaxys" xref: UM-BBD_compID:c0260 "UM-BBD" is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38174 ! methylthio-1,3,5-triazine relationship: has_role CHEBI:24527 ! herbicide 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 "C9H17N5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RQVYBGPQFYCBGX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.33098" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.12047" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(NC(C)C)nc(SC)n1" xsd:string [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:22492 name: amino aldehyde namespace: chebi_ontology def: "Any aldehyde which contains an amino group." [] subset: 3_STAR xref: PMID:17105264 "Europe PMC" is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22493 name: aminobenzenesulfonate namespace: chebi_ontology subset: 3_STAR synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "aminobenzenesulfonates" RELATED [ChEBI] is_a: CHEBI:22713 ! arenesulfonate oxoanion is_a: CHEBI:48975 ! substituted aniline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.00684" xsd:string [Term] id: CHEBI:22494 name: aminobenzoate namespace: chebi_ontology subset: 3_STAR synonym: "aminobenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:22495 name: aminobenzoic acid namespace: chebi_ontology subset: 3_STAR synonym: "Aminobenzoesaeure" RELATED [ChEBI] synonym: "aminobenzoic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33856 ! aromatic amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.04768" xsd:string [Term] id: CHEBI:22496 name: aminobiphenyl namespace: chebi_ontology def: "Any member of the class of biphenyls in which the biphenyl skeleton is substituted by at least one amino group." [] subset: 3_STAR is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:50471 ! primary arylamine [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:22531 name: aminotoluene namespace: chebi_ontology def: "Any member of the class of toluenes carrying one or more amino groups." [] subset: 3_STAR is_a: CHEBI:27024 ! toluenes is_a: CHEBI:48975 ! substituted aniline [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:22580 name: anthraquinone namespace: chebi_ontology subset: 3_STAR synonym: "anthracenequinones" RELATED [ChEBI] synonym: "anthraquinones" RELATED [ChEBI] is_a: CHEBI:46955 ! anthracenes is_a: CHEBI:51285 ! acenoquinone [Term] id: CHEBI:22583 name: antifeedant namespace: chebi_ontology def: "A substance that prevents pests from feeding." [] subset: 3_STAR synonym: "antifeedants" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22584 name: antimycin A namespace: chebi_ontology def: "A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison." [] subset: 3_STAR synonym: "(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "Antimycin A1" RELATED [KEGG_COMPOUND] synonym: "antimycin A1b" RELATED [ChEBI] synonym: "Antipiricullin" RELATED [ChemIDplus] synonym: "Fintrol" RELATED [ChemIDplus] synonym: "Virosin" RELATED [ChemIDplus] xref: Beilstein:72665 "Beilstein" xref: CAS:1397-94-0 "ChemIDplus" xref: CAS:642-15-9 "ChemIDplus" xref: KEGG:C11339 is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24079 ! formamides is_a: CHEBI:25000 ! lactone is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:35718 ! antifungal agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H40N2O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UIFFUZWRFRDZJC-SBOOETFBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "548.62520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "548.27338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)Nc1cccc(C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](CCCCCC)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O" xsd:string [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:22601 name: arabinoside namespace: chebi_ontology subset: 3_STAR synonym: "arabinoside" EXACT [ChEBI] synonym: "arabinosides" RELATED [ChEBI] is_a: CHEBI:35312 ! pentoside [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:22637 name: arsine namespace: chebi_ontology def: "Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane." [] subset: 3_STAR synonym: "arsine" EXACT IUPAC_NAME [IUPAC] synonym: "arsines" EXACT IUPAC_NAME [IUPAC] synonym: "arsines" RELATED [ChEBI] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:22638 name: organoarsonic acid namespace: chebi_ontology def: "Any organoarsenic compound that is the As-organyl derivative of arsonic acid." [] subset: 3_STAR synonym: "organoarsonic acids" RELATED [ChEBI] is_a: CHEBI:33406 ! organoarsenic compound relationship: has_functional_parent CHEBI:29850 ! arsonic acid [Term] id: CHEBI:22644 name: arylalkylamine namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22331 ! alkylamines [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:22651 name: ascorbate namespace: chebi_ontology def: "A ketoaldonate that is the conjugate base of ascorbic acid." [] subset: 3_STAR is_a: CHEBI:24961 ! ketoaldonate relationship: has_role CHEBI:22586 ! antioxidant relationship: is_conjugate_base_of CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:22652 name: ascorbic acid namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24963 ! ketoaldonic acid relationship: is_conjugate_acid_of CHEBI:22651 ! ascorbate [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 "Europe PMC" xref: PMID:4394351 "Europe PMC" xref: PMID:4721772 "Europe PMC" xref: PMID:5016260 "Europe PMC" xref: PMID:5074276 "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 "Beilstein" xref: CAS:617-45-8 "ChemIDplus" xref: Gmelin:185140 "Gmelin" xref: KEGG:C16433 xref: PMID:22264337 "Europe PMC" xref: Reaxys:774618 "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:22676 name: auxin namespace: chebi_ontology def: "Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek alphaupsilonxialphanuomega, \"to grow\")." [] subset: 3_STAR synonym: "auxins" RELATED [ChEBI] xref: Wikipedia:Auxin is_a: CHEBI:37848 ! plant hormone [Term] id: CHEBI:22681 name: aziridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22682 name: azobenzenes namespace: chebi_ontology def: "Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings." [] subset: 3_STAR synonym: "azobenzenes" EXACT [ChEBI] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:22693 name: barbiturates namespace: chebi_ontology def: "Members of the class of pyrimidones consisting of pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and its derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure." [] subset: 3_STAR synonym: "barbiturates" EXACT IUPAC_NAME [IUPAC] synonym: "barbituric acids" RELATED [ChEBI] is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:50268 ! GABA modulator [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:22707 name: benzenetriol namespace: chebi_ontology def: "A triol in which three hydroxy groups are substituted onto a benzene ring." [] subset: 3_STAR synonym: "benzenetriols" RELATED [ChEBI] synonym: "trihydroxybenzenes" RELATED [ChEBI] is_a: CHEBI:27136 ! triol is_a: CHEBI:33853 ! phenols [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:22720 name: benzodiazepine namespace: chebi_ontology def: "A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring." [] subset: 3_STAR synonym: "benzodiazepines" RELATED [ChEBI] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound relationship: has_role CHEBI:50268 ! GABA modulator [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:22726 name: benzophenones namespace: chebi_ontology def: "Any aromatic ketone in which the carbonyl group is bonded to 2 phenyl groups." [] subset: 3_STAR is_a: CHEBI:76224 ! aromatic ketone [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: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 [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: "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 [Term] id: CHEBI:22888 name: biphenyls namespace: chebi_ontology def: "Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:64459 ! biaryl [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: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:22921 name: brassinosteroid namespace: chebi_ontology subset: 3_STAR synonym: "brassinosteroids" RELATED [ChEBI] xref: Wikipedia:Brassinosteroid is_a: CHEBI:26124 ! phytosteroid [Term] id: CHEBI:22923 name: bromate salt namespace: chebi_ontology def: "Any salt that has chlorate, [BrO3](-), as the anionic component." [] subset: 3_STAR synonym: "bromate salts" RELATED [ChEBI] synonym: "bromates" RELATED [ChEBI] synonym: "Bromatsalz" RELATED [ChEBI] synonym: "Bromatsalze" RELATED [ChEBI] is_a: CHEBI:24866 ! salt relationship: has_part CHEBI:29223 ! bromate [Term] id: CHEBI:22926 name: bromohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom." [] subset: 3_STAR synonym: "brominated hydrocarbons" RELATED [ChEBI] synonym: "bromohydrocarbons" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:37141 ! organobromine compound [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:22929 name: bromoalkane namespace: chebi_ontology def: "Any haloalkane that consists of an alkane substituted by at least one bromine atom." [] subset: 3_STAR synonym: "alkyl bromide" RELATED [ChEBI] synonym: "alkyl bromides" RELATED [ChEBI] synonym: "bromoalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:22931 name: bromobisphenol namespace: chebi_ontology def: "A bisphenol substituted by at least one bromo group and its derivatives." [] subset: 3_STAR synonym: "bromobisphenols" RELATED [ChEBI] is_a: CHEBI:22901 ! bisphenol is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:22939 name: butanals namespace: chebi_ontology def: "An aldehyde based on a butanal skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:17478 ! aldehyde [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:22951 name: butanone namespace: chebi_ontology def: "Any ketone that is butane substituted by an oxo group at unspecified position." [] subset: 3_STAR synonym: "butanones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone [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 "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:22959 name: butenoic acid namespace: chebi_ontology def: "Any C4, straight-chain fatty acid containing one double bond." [] subset: 3_STAR synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB02074 is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:59202 ! straight-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.089" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" 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 "ChemIDplus" 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: "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 "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:23000 name: caprolactams namespace: chebi_ontology def: "A lactam in which the amide bond is contained within a seven-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] subset: 3_STAR is_a: CHEBI:24995 ! lactam [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 "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 [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:23012 name: carbon disulfide namespace: chebi_ontology subset: 3_STAR synonym: "Carbon disulfide" EXACT [NIST_Chemistry_WebBook] synonym: "carbon disulfide" EXACT [UniProt] synonym: "carbon disulfide" EXACT IUPAC_NAME [IUPAC] synonym: "carbon disulfide" EXACT [ChEBI] synonym: "carbon disulphide" RELATED [ChEBI] synonym: "CS2" RELATED [IUPAC] synonym: "disulfidocarbon" EXACT IUPAC_NAME [IUPAC] xref: CAS:75-15-0 "KEGG COMPOUND" xref: KEGG:C19033 xref: PPDB:2724 xref: UM-BBD_compID:c0561 "UM-BBD" is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:64708 ! one-carbon compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CS2/c2-1-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGJOPFRUJISHPQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.14270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.94414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S=C=S" xsd:string [Term] id: CHEBI:23014 name: carbon oxide namespace: chebi_ontology subset: 3_STAR synonym: "carbon oxides" RELATED [ChEBI] synonym: "oxides of carbon" RELATED [ChEBI] is_a: CHEBI:25701 ! organic oxide is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:23016 name: carbonates namespace: chebi_ontology def: "Organooxygen compounds that are salts or esters of carbonic acid, H2CO3." [] subset: 3_STAR is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid [Term] id: CHEBI:23018 name: EC 4.2.1.1 (carbonic anhydrase) inhibitor namespace: chebi_ontology def: "An EC 4.2.1.* (hydro-lyases) inhibitor that interferes with the action of carbonic anhydrase (EC 4.2.1.1). Such compounds reduce the secretion of H(+) ions by the proximal kidney tubule." [] subset: 3_STAR synonym: "anhydrase inhibitor" RELATED [ChEBI] synonym: "anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonate anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonate anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonate dehydratase inhibitor" RELATED [ChEBI] synonym: "carbonate dehydratase inhibitors" RELATED [ChEBI] synonym: "carbonate hydro-lyase (carbon-dioxide-forming) inhibitor" RELATED [ChEBI] synonym: "carbonate hydro-lyase (carbon-dioxide-forming) inhibitors" RELATED [ChEBI] synonym: "carbonate hydro-lyase inhibitor" RELATED [ChEBI] synonym: "carbonate hydro-lyase inhibitors" RELATED [ChEBI] synonym: "carbonic acid anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonic acid anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase (EC 4.2.1.1) inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase (EC 4.2.1.1) inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase A inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase A inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase inhibitors" RELATED [ChEBI] synonym: "carboxyanhydrase inhibitor" RELATED [ChEBI] synonym: "carboxyanhydrase inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.1 (carbonic anhydrase) inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.1 inhibitor" RELATED [ChEBI] synonym: "EC 4.2.1.1 inhibitors" RELATED [ChEBI] xref: Wikipedia:Carbonic_anhydrase_inhibitor is_a: CHEBI:76907 ! EC 4.2.1.* (hydro-lyases) inhibitor [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 [UniProt] synonym: "carbonyl group" EXACT [ChEBI] 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 [Term] id: CHEBI:23042 name: carotene namespace: chebi_ontology def: "Hydrocarbon carotenoids." [] subset: 3_STAR synonym: "carotene" EXACT [ChEBI] synonym: "carotenes" EXACT IUPAC_NAME [IUPAC] synonym: "carotenes" RELATED [ChEBI] is_a: CHEBI:35193 ! tetraterpene is_a: FOODON:03412972 ! food additive [Term] id: CHEBI:23044 name: carotenoid namespace: chebi_ontology def: "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." [] subset: 3_STAR synonym: "carotenes and carotenoids" RELATED [ChemIDplus] synonym: "carotenoid" EXACT IUPAC_NAME [IUPAC] synonym: "carotenoids" RELATED [ChEBI] xref: CAS:36-88-4 "ChemIDplus" is_a: CHEBI:26935 ! tetraterpenoid relationship: has_parent_hydride CHEBI:23042 ! carotene [Term] id: CHEBI:23053 name: catechin namespace: chebi_ontology def: "Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "(+/-)-Catechin" RELATED [KEGG_COMPOUND] synonym: "catechin" EXACT [ChEBI] synonym: "catechins" RELATED [ChEBI] xref: KEGG:C17590 xref: LINCS:LSM-1682 is_a: CHEBI:72010 ! hydroxyflavan property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PFTAWBLQPZVEMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.269" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O" xsd:string [Term] id: CHEBI:23066 name: cephalosporin namespace: chebi_ontology alt_id: CHEBI:3538 def: "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring. Although cephalosporins are among the most commonly used antibiotics in the treatment of routine infections, and their use is increasing over time, they can cause a range of hypersensitivity reactions, from mild, delayed-onset cutaneous reactions to life-threatening anaphylaxis in patients with immunoglobulin E (IgE)-mediated allergy." [] subset: 3_STAR synonym: "cephalosphorin" RELATED [ChEBI] synonym: "cephalosphorins" RELATED [ChEBI] synonym: "Cephalosporin" EXACT [KEGG_COMPOUND] synonym: "cephalosporins" RELATED [ChEBI] xref: KEGG:C00875 xref: PMID:10069359 "Europe PMC" xref: PMID:11936371 "Europe PMC" xref: PMID:12833570 "Europe PMC" xref: PMID:24269048 "Europe PMC" xref: PMID:3320614 "Europe PMC" xref: PMID:6762896 "Europe PMC" xref: PMID:8426246 "Europe PMC" xref: Wikipedia:Cephalosporin is_a: CHEBI:38311 ! cephem relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5NO3SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.18500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.99901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O" xsd:string [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:23092 name: chemosterilant namespace: chebi_ontology def: "A substance intended to sterilize any organism." [] subset: 3_STAR synonym: "chemosterilants" RELATED [ChEBI] xref: Wikipedia:Chemosterilant is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:23100 name: chitin synthesis inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator [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:23115 name: chlorohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing at least one hydrogen atom with a chlorine atom." [] subset: 3_STAR synonym: "chlorinated hydrocarbons" RELATED [ChEBI] synonym: "chlorohydrocarbons" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:36683 ! organochlorine compound [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:23123 name: chloroacetate namespace: chebi_ontology def: "A haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid." [] subset: 3_STAR synonym: "chloroacetate" EXACT [UniProt] synonym: "chloroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "chloroacetate anion" RELATED [ChEBI] synonym: "chloroacetate(1-)" RELATED [ChEBI] synonym: "Chloroacetic acid ion(1-)" RELATED [ChEBI] synonym: "mono-chloroacetate" RELATED [ChEBI] synonym: "monochloroacetate anion" RELATED [ChEBI] synonym: "monochloroacetic acid anion" RELATED [ChEBI] xref: CAS:14526-03-5 "ChemIDplus" xref: MetaCyc:CHLOROACETIC-ACID xref: Reaxys:1903575 "Reaxys" xref: UM-BBD_compID:c0007 "UM-BBD" is_a: CHEBI:85638 ! haloacetate(1-) relationship: is_conjugate_base_of CHEBI:27869 ! chloroacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2ClO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FOCAUTSVDIKZOP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "93.48900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.97488" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCl" xsd:string [Term] id: CHEBI:23128 name: chloroalkane namespace: chebi_ontology def: "Any haloalkane that consists of an alkane substituted by at least one chloro group." [] subset: 3_STAR synonym: "alkyl chloride" RELATED [ChEBI] synonym: "alkyl chlorides" RELATED [ChEBI] synonym: "chloroalkane" EXACT [ChEBI] synonym: "chloroalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23130 name: chloroaniline namespace: chebi_ontology def: "Any substituted aniline carrying at least one chloro group." [] subset: 3_STAR is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:48975 ! substituted aniline [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:23134 name: chlorobenzoic acid namespace: chebi_ontology subset: 3_STAR synonym: "chlorobenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:36685 ! chlorocarboxylic acid [Term] id: CHEBI:23135 name: chlorobenzophenone namespace: chebi_ontology def: "A member of the class of benzophenones that is any substituted benzophenone in which at least one of the substituents is a chlorine." [] subset: 3_STAR synonym: "chlorobenzophenones" RELATED [ChEBI] is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:23141 name: chloroethanol namespace: chebi_ontology def: "An organochlorine compound that is ethanol substituted by at least one chloro group." [] subset: 3_STAR synonym: "chloroethanols" RELATED [ChEBI] is_a: CHEBI:23982 ! ethanols is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23142 name: chloroethenes namespace: chebi_ontology def: "A chloroalkene that is ethene in which one or more of the hydrogens has been replaced by chlorine." [] subset: 3_STAR synonym: "chloroethylenes" RELATED [ChEBI] is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:36387 ! chloroalkene is_a: CHEBI:51316 ! haloethene [Term] id: CHEBI:23148 name: chloromethanes namespace: chebi_ontology def: "A halomethane that is methane in which one or more hydrogens has been replaced by chlorine." [] subset: 3_STAR is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23128 ! chloroalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:23150 name: chlorophenol namespace: chebi_ontology def: "A halophenol that is any phenol containing one or more covalently bonded chlorine atoms." [] subset: 3_STAR synonym: "chlorophenols" RELATED [ChEBI] xref: Wikipedia:Chlorophenol is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:23151 name: chlorophenoxyacetate anion namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any chlorophenoxyacetic acid." [] subset: 3_STAR is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:38846 ! phenoxyacetate [Term] id: CHEBI:23152 name: chlorophenoxyacetic acid namespace: chebi_ontology def: "A monocarboxylic acid that is phenoxyacetic acid in which at least one of the phenyl hydrogens is replaced by chlorine." [] subset: 3_STAR synonym: "chlorophenoxyacetic acids" RELATED [ChEBI] is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:8075 ! phenoxyacetic acid [Term] id: CHEBI:23154 name: chlorophenylethane namespace: chebi_ontology def: "Any chlorohydrocarbon that is phenylethane substituted by at least one chloro group at unspecified position." [] subset: 3_STAR synonym: "chlorophenylethanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23155 name: chlorophenylethylene namespace: chebi_ontology def: "A chlorohydrocarbon that is consists of ethylene in which one or more hydrogens are replaced by chlorophenyl groups." [] subset: 3_STAR is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23156 name: chlorophenylmethane namespace: chebi_ontology def: "A chlorohydrocarbon that is phenylmethane substituted by a chloro group at unspecified position." [] subset: 3_STAR synonym: "chlorophenylmethanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23162 name: chloropropene namespace: chebi_ontology def: "Any chloroalkene that is propene substituted by at least one chloro group at unspecified position." [] subset: 3_STAR synonym: "chloropropenes" RELATED [ChEBI] is_a: CHEBI:36387 ! chloroalkene [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:23229 name: chromanol namespace: chebi_ontology def: "Any member of the class of chromanes that is chromane substituted by one or more hydroxy groups." [] subset: 3_STAR is_a: CHEBI:23230 ! chromanes is_a: CHEBI:33822 ! organic hydroxy compound [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:23240 name: chromophore namespace: chebi_ontology def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." [] subset: 3_STAR synonym: "chromophore" EXACT IUPAC_NAME [IUPAC] synonym: "chromophores" RELATED [ChEBI] xref: Wikipedia:Chromophore is_a: CHEBI:52215 ! photochemical role [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:23334 name: cobalamins namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23341 ! cobamides [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:23341 name: cobamides namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide [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." [] 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:233869 name: 4-(phenylazo)aniline namespace: chebi_ontology def: "Azobenzene substituted at one of the 4-positions by an amino group." [] subset: 3_STAR synonym: "4-(Phenylazo)benzenamine" RELATED [ChemIDplus] synonym: "4-(phenyldiazenyl)aniline" RELATED [ChEBI] synonym: "4-[(E)-phenyldiazenyl]aniline" EXACT IUPAC_NAME [IUPAC] synonym: "4-AAB" RELATED [ChEBI] synonym: "4-Amino-1,1'-azobenzene" RELATED [ChemIDplus] synonym: "4-Aminoazobenzene" RELATED [KEGG_COMPOUND] synonym: "4-Aminoazobenzene" RELATED [ChemIDplus] synonym: "4-Phenylazo-phenylamine" RELATED [ChEMBL] synonym: "4-Phenylazophenylamine" RELATED [ChEBI] synonym: "AAB" RELATED [ChEBI] synonym: "Aniline Yellow" RELATED [ChemIDplus] synonym: "Aniline yellow" RELATED [KEGG_COMPOUND] synonym: "p-AAZB" RELATED [ChEBI] synonym: "p-aminoazobenzene" RELATED [ChemIDplus] xref: CAS:60-09-3 "KEGG COMPOUND" xref: KEGG:C19187 xref: PMID:11084593 "Europe PMC" xref: PMID:13233869 "Europe PMC" xref: PMID:13243097 "Europe PMC" xref: PMID:14906551 "Europe PMC" xref: PMID:17899332 "Europe PMC" xref: PMID:18321769 "Europe PMC" xref: PMID:18844695 "Europe PMC" xref: PMID:23760354 "Europe PMC" xref: PMID:3607307 "Europe PMC" xref: PMID:6010711 "Europe PMC" xref: PMID:7265110 "ChEMBL" xref: PMID:8365123 "Europe PMC" xref: Reaxys:513850 "Reaxys" xref: Wikipedia:Aniline_Yellow is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:50471 ! primary arylamine relationship: has_functional_parent CHEBI:190358 ! azobenzene relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:50904 ! allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H11N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPQKUYVSJWQSDY-CCEZHUSRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.23580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.09530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)\\N=N\\c1ccccc1" xsd:string [Term] id: CHEBI:23390 name: cobalt-corrinoid hexaamide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33906 ! cobalt corrinoid [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:23423 name: pseudohalogen oxoacid namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24833 ! oxoacid [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:23437 name: cyanohydrin namespace: chebi_ontology alt_id: CHEBI:3981 def: "An alpha-hydroxynitrile resulting from the formal addition of hydrogen cyanide to the C=O bond of an aldehyde or ketone." [] subset: 3_STAR synonym: "Cyanohydrin" EXACT [KEGG_COMPOUND] synonym: "cyanohydrins" RELATED [ChEBI] xref: KEGG:C05712 is_a: CHEBI:22455 ! alpha-hydroxynitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.03540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])([*])C#N" xsd:string [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: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:23453 name: cycloalkane namespace: chebi_ontology def: "Saturated monocyclic hydrocarbons (with or without side chains)." [] subset: 3_STAR synonym: "cyclane" RELATED [ChEBI] synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC] synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC] synonym: "cycloalkanes" RELATED [ChEBI] synonym: "cycloparaffin" RELATED [ChEBI] synonym: "Zyklan" RELATED [ChEBI] synonym: "Zykloalkan" RELATED [ChEBI] synonym: "Zykloparaffin" RELATED [ChEBI] is_a: CHEBI:33654 ! alicyclic compound is_a: CHEBI:33664 ! monocyclic hydrocarbon [Term] id: CHEBI:23457 name: cyclodiene organochlorine insecticide namespace: chebi_ontology def: "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated." [] subset: 3_STAR synonym: "cyclodiene organochlorine insecticide" EXACT [ChEBI] is_a: CHEBI:25705 ! organochlorine insecticide [Term] id: CHEBI:23480 name: cyclohexanols namespace: chebi_ontology def: "An alcohol in which one or more hydroxy groups are attached to a cyclohexane skeleton." [] subset: 3_STAR is_a: CHEBI:30879 ! alcohol [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:23483 name: cyclohexenecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "cyclohexenecarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:23492 name: cyclopentane namespace: chebi_ontology def: "A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes." [] subset: 3_STAR synonym: "ciclopentano" RELATED [ChEBI] synonym: "Cyclopentan" RELATED [ChEBI] synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC] synonym: "pentamethylene" RELATED [NIST_Chemistry_WebBook] synonym: "Zyklopentan" RELATED [ChEBI] xref: Beilstein:1900195 "Beilstein" xref: CAS:287-92-3 "NIST Chemistry WebBook" xref: Gmelin:1313 "Gmelin" xref: PMID:21598927 "Europe PMC" xref: Reaxys:1900195 "Reaxys" xref: Wikipedia:Cyclopentane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23453 ! cycloalkane is_a: CHEBI:23493 ! cyclopentanes relationship: has_role CHEBI:48355 ! non-polar solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGSFGYAAUTVSQA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "70.13290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "70.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC1" xsd:string [Term] id: CHEBI:23493 name: cyclopentanes namespace: chebi_ontology def: "Cyclopentane and its derivatives formed by substitution." [] subset: 3_STAR is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:23500 name: cyclopropanecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "carboxycyclopropane" RELATED [ChemIDplus] synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "cyclopropylcarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:969839 "Beilstein" xref: CAS:1759-53-1 "NIST Chemistry WebBook" xref: Gmelin:2246 "Gmelin" xref: KEGG:C16267 is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51454 ! cyclopropanes relationship: is_conjugate_acid_of CHEBI:36128 ! cyclopropanecarboxylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YMGUBTXCNDTFJI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CC1" xsd:string [Term] id: CHEBI:23509 name: cysteine derivative namespace: chebi_ontology 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] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:15356 ! cysteine [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: "Phomin" RELATED [ChEBI] xref: CAS:14930-96-2 "ChemIDplus" xref: KEGG:C19954 xref: LIPID_MAPS_instance:LMPK11000002 "LIPID MAPS" xref: PMID:22882828 "Europe PMC" xref: Reaxys:1096210 "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 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:23529 name: cytochrome-b6f complex inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:23530 name: cytokinin namespace: chebi_ontology def: "A phytohormone that promote cell division, or cytokinesis, in plant roots and shoots." [] subset: 3_STAR xref: Wikipedia:Cytokinin is_a: CHEBI:37848 ! plant hormone [Term] id: CHEBI:23582 name: defoliant namespace: chebi_ontology def: "A herbicide which when sprayed or dusted on plants causes its leaves to fall off." [] subset: 3_STAR synonym: "defoliants" RELATED [ChEBI] synonym: "Defoliationsmittel" RELATED [ChEBI] synonym: "Entlaubungsmittel" RELATED [ChEBI] is_a: CHEBI:24527 ! herbicide [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: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: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:23702 name: dichlorophenol namespace: chebi_ontology def: "Any chlorophenol carrying chloro substituents." [] subset: 3_STAR xref: Wikipedia:Dichlorophenol is_a: CHEBI:23150 ! chlorophenol is_a: CHEBI:23697 ! dichlorobenzene [Term] id: CHEBI:23704 name: diepoxybutane namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-bi[ethylene oxide]" RELATED [NIST_Chemistry_WebBook] synonym: "1,2:3,4-butadiene diepoxide" RELATED [ChemIDplus] synonym: "1,2:3,4-dianhydrothreitol" RELATED [NIST_Chemistry_WebBook] synonym: "1,2:3,4-diepoxybutane" RELATED [ChemIDplus] synonym: "1,3-butadiene diepoxide" RELATED [NIST_Chemistry_WebBook] synonym: "2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC] synonym: "bioxirane" RELATED [NIST_Chemistry_WebBook] synonym: "Butadiendioxyd" RELATED [ChemIDplus] synonym: "butadiene diepoxide" RELATED [NIST_Chemistry_WebBook] synonym: "butadiene dioxide" RELATED [NIST_Chemistry_WebBook] synonym: "butane diepoxide" RELATED [NIST_Chemistry_WebBook] synonym: "DEB" RELATED [NIST_Chemistry_WebBook] synonym: "dioxybutadiene" RELATED [ChemIDplus] xref: Beilstein:79831 "Beilstein" xref: CAS:1464-53-5 "ChemIDplus" is_a: CHEBI:32955 ! epoxide relationship: has_role CHEBI:25435 ! mutagen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFIVKAOQEXOYFY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1OC1C1CO1" xsd:string [Term] id: CHEBI:23765 name: quinolone namespace: chebi_ontology subset: 3_STAR synonym: "quinolones" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines [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:237958 name: (\{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate namespace: chebi_ontology subset: 2_STAR is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:50733 ! nutraceutical relationship: is_conjugate_acid_of CHEBI:57299 ! ATP(3-) [Term] id: CHEBI:23806 name: dimethylaniline namespace: chebi_ontology def: "A methylaniline carrying at least two methyl groups." [] subset: 3_STAR synonym: "dimethylanilines" RELATED [ChEBI] is_a: CHEBI:25275 ! methylaniline [Term] id: CHEBI:23822 name: dinitrotoluene namespace: chebi_ontology def: "Any nitrotoluene carrying two nitro substituents." [] subset: 3_STAR synonym: "dinitrotoluenes" RELATED [ChEBI] is_a: CHEBI:25566 ! nitrotoluene [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:23825 name: dibenzodioxine namespace: chebi_ontology def: "Oxanthrene (formerly dibenzo[b,e][1,4]dioxine) and its derivatives." [] subset: 3_STAR synonym: "dibenzodioxines" RELATED [ChEBI] synonym: "dibenzodioxins" RELATED [ChEBI] synonym: "dioxins" RELATED [ChEBI] synonym: "oxanthrenes" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:27171 ! organic heterobicyclic compound relationship: has_role CHEBI:35703 ! xenobiotic [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:23849 name: diterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "C20 isoprenoids" RELATED [LIPID_MAPS] synonym: "diterpenoides" RELATED [ChEBI] synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC] xref: LIPID_MAPS_class:LMPR0104 "LIPID MAPS" is_a: CHEBI:26873 ! terpenoid relationship: has_parent_hydride CHEBI:35190 ! diterpene [Term] id: CHEBI:23853 name: dithiol namespace: chebi_ontology subset: 3_STAR synonym: "dithiols" RELATED [ChEBI] is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:23870 name: dodecyl group namespace: chebi_ontology subset: 3_STAR synonym: "CH3-[CH2]11-" RELATED [IUPAC] synonym: "Dod" RELATED [CBN] synonym: "dodecan-1-yl" RELATED [ChEBI] synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC] synonym: "lauryl" RELATED [ChEBI] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:28817 ! dodecane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H25" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.32690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.19563" xsd:string [Term] id: CHEBI:23872 name: dodecyl sulfate namespace: chebi_ontology subset: 3_STAR synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1820003 "Beilstein" xref: DrugBank:DB03967 xref: Gmelin:336103 "Gmelin" xref: UM-BBD_compID:c0563 "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:23891 name: ecdysone antagonists namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:23897 name: ecdysteroid namespace: chebi_ontology alt_id: CHEBI:23896 def: "A class of steroids that include insect moulting and sex hormones." [] subset: 3_STAR synonym: "ecdysteroid hormones" RELATED [ChEBI] synonym: "ecdysteroids" RELATED [ChEBI] xref: Wikipedia:Ecdysteroid is_a: CHEBI:35341 ! steroid relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:23899 name: icosanoid namespace: chebi_ontology def: "Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) icosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA)." [] subset: 3_STAR synonym: "eicosanoid" RELATED [ChEBI] synonym: "eicosanoids" RELATED [ChEBI] synonym: "icosanoid" EXACT [LIPID_MAPS] synonym: "icosanoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMFA03 "LIPID MAPS" xref: PMID:12697726 "Europe PMC" xref: PMID:16107763 "Europe PMC" xref: PMID:19160658 "Europe PMC" xref: PMID:2657063 "Europe PMC" xref: Wikipedia:Eicosanoid is_a: CHEBI:61697 ! fatty acid derivative relationship: is_conjugate_acid_of CHEBI:62937 ! icosanoid anion [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:2394 name: acetochlor namespace: chebi_ontology def: "A monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively." [] subset: 3_STAR synonym: "2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide" RELATED [ChemIDplus] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide" RELATED [ChemIDplus] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide" RELATED [ChemIDplus] synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Acetochlor" EXACT [KEGG_COMPOUND] synonym: "acetochlor" EXACT [UniProt] synonym: "Acetochlore" RELATED [ChemIDplus] xref: Beilstein:2859702 "Beilstein" xref: CAS:34256-82-1 "KEGG COMPOUND" xref: KEGG:C10925 xref: Pesticides:acetochlor "Alan Wood's Pesticides" xref: PMID:16646021 "Europe PMC" xref: PMID:17534384 "Europe PMC" xref: PPDB:12 xref: Reaxys:2859702 "Reaxys" xref: Wikipedia:Acetochlor is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:62733 ! aromatic amide relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide relationship: has_role CHEBI:24527 ! herbicide 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 "C14H20ClNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTNQPKFIQCLBDU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.76684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.11826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOCN(C(=O)CCl)c1c(C)cccc1CC" xsd:string [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:23965 name: estradiol namespace: chebi_ontology alt_id: CHEBI:42364 def: "A 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17." [] subset: 3_STAR synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC] synonym: "oestradiol" RELATED [ChEBI] xref: PMID:10696569 "Europe PMC" xref: PMID:24084694 "Europe PMC" xref: Wikipedia:Estradiol is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:36838 ! 17-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:50114 ! estrogen 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 "C18H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VOXZDWNPVJITMN-WKUFJEKOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.38196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" xsd:string [Term] id: CHEBI:23966 name: estrane namespace: chebi_ontology subset: 3_STAR synonym: "estrane" EXACT IUPAC_NAME [IUPAC] synonym: "Oestran" RELATED [ChEBI] synonym: "oestrane" RELATED [JCBN] xref: Beilstein:3125721 "Beilstein" xref: LIPID_MAPS_instance:LMST02010000 "LIPID MAPS" is_a: CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRXPVLPQNMUNNX-MHJRRCNVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "246.43080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.23475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" xsd:string [Term] id: CHEBI:23976 name: ethanediol namespace: chebi_ontology def: "Any diol that is ethane or substituted ethane carrying two hydroxy groups." [] subset: 3_STAR synonym: "ethanediols" RELATED [ChEBI] is_a: CHEBI:23824 ! diol [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:23995 name: N-ethyl-N-nitrosourea namespace: chebi_ontology def: "A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups." [] subset: 3_STAR synonym: "1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine" RELATED [NIST_Chemistry_WebBook] synonym: "1-Ethyl-1-nitrosourea" RELATED [ChemIDplus] synonym: "1-ethyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC] synonym: "Aethylnitroso-harnstoff" RELATED [ChemIDplus] synonym: "ENU" RELATED [ChemIDplus] synonym: "Ethyl nitrosourea" RELATED [ChemIDplus] synonym: "N-Ethyl-N-nitroso carbamide" RELATED [ChemIDplus] synonym: "N-Ethyl-N-nitroso-urea" RELATED [ChemIDplus] synonym: "N-Ethylnitrosourea" RELATED [ChemIDplus] synonym: "NEU" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1761174 "Beilstein" xref: CAS:759-73-9 "KEGG COMPOUND" xref: KEGG:C19178 xref: PMID:11732210 "Europe PMC" xref: PMID:11853764 "Europe PMC" xref: PMID:11880538 "Europe PMC" xref: PMID:16423555 "Europe PMC" xref: PMID:21861612 "Europe PMC" xref: PMID:22012195 "Europe PMC" xref: PMID:22238669 "Europe PMC" xref: PMID:23551873 "Europe PMC" xref: PMID:24175309 "Europe PMC" xref: PMID:8603364 "Europe PMC" xref: Reaxys:1761174 "Reaxys" xref: Wikipedia:ENU is_a: CHEBI:76551 ! N-nitrosoureas relationship: has_role CHEBI:22333 ! alkylating agent 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 "C3H7N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUSGACRLAFQQRL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.10660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05383" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(N=O)C(N)=O" xsd:string [Term] id: CHEBI:23996 name: ethyl sulfide namespace: chebi_ontology def: "An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group." [] subset: 3_STAR synonym: "ethyl sulfides" RELATED [ChEBI] is_a: CHEBI:22327 ! aliphatic sulfide [Term] id: CHEBI:24002 name: ethylene releasers namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:24020 name: fat-soluble vitamin namespace: chebi_ontology def: "Vitamins like A, D, E and K that dissolve in fats and are stored in body tissues. Unlike the water-soluble vitamins, these 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 vitamins" RELATED [ChEBI] synonym: "fettloesliche Vitamine" RELATED [ChEBI] is_a: CHEBI:33229 ! vitamin [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:24043 name: flavones namespace: chebi_ontology def: "A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "2-aryl-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-aryl-1-benzopyran-4-ones" RELATED [ChEBI] synonym: "2-arylchromen-4-one" RELATED [ChEBI] synonym: "2-arylchromen-4-ones" RELATED [ChEBI] synonym: "a flavone" RELATED [UniProt] xref: MetaCyc:Flavones xref: Wikipedia:Flavone is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C2=C(C(C(=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*" xsd:string [Term] id: CHEBI:24059 name: fluorenes namespace: chebi_ontology def: "An ortho-fused polycyclic arene in which the skeleton is composed of two benzene rings ortho-fused to cyclopentane." [] subset: 3_STAR is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_parent_hydride CHEBI:28266 ! fluorene relationship: has_role CHEBI:35703 ! xenobiotic [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 "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:24067 name: fluoroalkane namespace: chebi_ontology def: "A haloalkane that is an alkane in which at least one hydrogen atom has been replaced by a fluorine atom." [] subset: 3_STAR synonym: "fluoroalkane" EXACT [ChEBI] synonym: "fluoroalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:37143 ! organofluorine compound [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:24156 name: galactosamine namespace: chebi_ontology subset: 3_STAR synonym: "galactosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24250 name: gibberellin namespace: chebi_ontology subset: 3_STAR synonym: "gibberellins" RELATED [ChEBI] is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:33575 ! carboxylic acid relationship: has_parent_hydride CHEBI:36766 ! ent-gibberellane relationship: has_role CHEBI:37848 ! plant hormone relationship: is_conjugate_acid_of CHEBI:59139 ! gibberellin carboxylic acid anion [Term] id: CHEBI:24261 name: glucocorticoid namespace: chebi_ontology def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." [] subset: 3_STAR synonym: "glucocorticoids" RELATED [ChEBI] is_a: CHEBI:36699 ! corticosteroid hormone [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:24271 name: glucosamines namespace: chebi_ontology def: "Any hexosamine that is glucose in which at least one of the hydroxy groups has been replaced by an amino group." [] subset: 3_STAR is_a: CHEBI:24586 ! hexosamine [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: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 "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:24373 name: glycine derivative namespace: chebi_ontology def: "A proteinogenic amino acid derivative resulting from reaction of glycine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom." [] subset: 3_STAR is_a: CHEBI:83811 ! proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:24384 name: glycogens namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:37163 ! glucan [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: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: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:0000040 ! material entity [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: CHEBI:50906 ! role property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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:24455 name: guanosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "guanosine phosphates" RELATED [ChEBI] is_a: CHEBI:24458 ! guanosines is_a: CHEBI:61295 ! guanyl ribonucleotide [Term] id: CHEBI:24458 name: guanosines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:24469 name: haloalkane namespace: chebi_ontology def: "An organohalogen compound that is an alkane in which at least one hydrogen atom has been replaced by with a halogen atom." [] subset: 3_STAR synonym: "alkyl halide" RELATED [ChEBI] synonym: "alkyl halides" RELATED [ChEBI] synonym: "haloalkanes" RELATED [ChEBI] is_a: CHEBI:36684 ! organohalogen compound [Term] id: CHEBI:24470 name: haloamino acid namespace: chebi_ontology def: "Any non-proteinogenic amino acid carrying at least one halo group." [] subset: 3_STAR synonym: "haloamino acids" RELATED [ChEBI] is_a: CHEBI:83820 ! non-proteinogenic amino acid [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:24472 name: halohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom." [] subset: 3_STAR synonym: "halogenated hydrocarbons" RELATED [ChEBI] synonym: "halohydrocarbons" RELATED [ChEBI] is_a: CHEBI:36684 ! organohalogen compound relationship: has_parent_hydride CHEBI:24632 ! hydrocarbon [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:24505 name: heparins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:35722 ! sulfated glycosaminoglycan is_a: CHEBI:37395 ! mucopolysaccharide [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:24536 name: hexachlorocyclohexane namespace: chebi_ontology subset: 3_STAR synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG_COMPOUND] synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "benzene hexachloride" RELATED [ChemIDplus] synonym: "BHC" RELATED [ChemIDplus] synonym: "HCH" RELATED [ChemIDplus] synonym: "Hexachlorcyclohexan" RELATED [ChEBI] synonym: "hexachlorocyclohexane" EXACT [ChemIDplus] synonym: "hexachlorocyclohexanes" RELATED [ChemIDplus] synonym: "Hexachlorzyklohexan" RELATED [ChEBI] xref: Beilstein:1907331 "ChemIDplus" xref: CAS:608-73-1 "KEGG COMPOUND" xref: Gmelin:261134 "Gmelin" xref: KEGG:C18738 is_a: CHEBI:39154 ! chlorocyclohexane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLYXXMFPNIAWKQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.82804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.86007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" xsd:string [Term] id: CHEBI:24548 name: hexadecenoic acid namespace: chebi_ontology def: "A C16 straight-chain monounsaturated fatty acid having one C=C double bond." [] subset: 3_STAR synonym: "16:1" RELATED [ChEBI] synonym: "acide hexadecenoique" RELATED [ChEBI] synonym: "acides hexadecenoiques" RELATED [ChEBI] synonym: "acido hexadecenoico" RELATED [ChEBI] synonym: "acidos hexadecenoicos" RELATED [ChEBI] synonym: "C16:1" RELATED [ChEBI] synonym: "FA 16:1" RELATED [ChEBI] synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexadecenoic acid 16:1" RELATED [ChEBI] synonym: "Hexadecensaeure" RELATED [ChEBI] synonym: "Hexadecensaeuren" RELATED [ChEBI] xref: PMID:17439666 "Europe PMC" is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:53339 ! olefinic fatty acid is_a: CHEBI:59202 ! straight-chain fatty acid relationship: is_conjugate_acid_of CHEBI:78095 ! hexadecenoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.409" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string [Term] id: CHEBI:24556 name: 1,3,5-trinitro-1,3,5-triazinane namespace: chebi_ontology def: "An N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives." [] subset: 3_STAR synonym: "1,3,5-trinitro-1,3,5-triazacyclohexane" RELATED [ChemIDplus] synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,5-trinitrohexahydro-1,3,5-triazine" RELATED [ChemIDplus] synonym: "1,3,5-trinitrohexahydro-s-triazine" RELATED [ChemIDplus] synonym: "Cyclonite" RELATED [ChemIDplus] synonym: "cyclotrimethylenetrinitramine" RELATED [ChemIDplus] synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" RELATED [UM-BBD] synonym: "Hexogen" RELATED [NIST_Chemistry_WebBook] synonym: "RDX" RELATED [ChemIDplus] synonym: "sym-trimethylene trinitramine" RELATED [ChemIDplus] synonym: "trimethyleentrinitramine" RELATED [ChemIDplus] synonym: "trinitrotrimethylenetriamine" RELATED [ChemIDplus] xref: CAS:121-82-4 "ChemIDplus" xref: Gmelin:985564 "Gmelin" xref: PMID:25142696 "Europe PMC" xref: PMID:26247847 "Europe PMC" xref: PMID:26552520 "Europe PMC" xref: PMID:27010164 "Europe PMC" xref: PMID:27285383 "Europe PMC" xref: PMID:27301804 "Europe PMC" xref: PMID:27387802 "Europe PMC" xref: UM-BBD_compID:c0639 "UM-BBD" xref: Wikipedia:RDX is_a: CHEBI:38779 ! 1,3,5-triazinanes is_a: CHEBI:38780 ! N-nitro compound relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6N6O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XTFIVUDBNACUBN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.11658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.03488" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:24565 name: hexamethylphosphoric triamide namespace: chebi_ontology subset: 3_STAR synonym: "HEMPA" RELATED [NIST_Chemistry_WebBook] synonym: "hexamethylorthophosphoric triamide" RELATED [NIST_Chemistry_WebBook] synonym: "Hexamethylphosphoramid" RELATED [ChEBI] synonym: "hexamethylphosphoramide" RELATED [ChEBI] synonym: "hexamethylphosphoric acid triamide" RELATED [ChemIDplus] synonym: "hexamethylphosphoric triamide" EXACT [ChemIDplus] synonym: "Hexamethylphosphorsaeuretriamid" RELATED [ChEBI] synonym: "HMPA" RELATED [ChemIDplus] synonym: "HMPA" RELATED [KEGG_COMPOUND] synonym: "HMPT" RELATED [ChemIDplus] synonym: "HMPTA" RELATED [ChemIDplus] synonym: "N,N,N',N',N'',N''-hexamethylphosphoric triamide" EXACT IUPAC_NAME [IUPAC] synonym: "phosphoric acid hexamethyltriamide" RELATED [NIST_Chemistry_WebBook] synonym: "phosphoric hexamethyltriamide" RELATED [NIST_Chemistry_WebBook] synonym: "phosphoric tris(dimethylamide)" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1099903 "Beilstein" xref: CAS:680-31-9 "KEGG COMPOUND" xref: Gmelin:3259 "Gmelin" xref: KEGG:C19250 is_a: CHEBI:17102 ! phosphoramide relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:67105 ! insect sterilant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H18N3OP" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GNOIPBMMFNIUFM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.20050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.11875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)P(=O)(N(C)C)N(C)C" xsd:string [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:24586 name: hexosamine namespace: chebi_ontology def: "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group." [] subset: 3_STAR synonym: "hexosamine" EXACT [ChEBI] synonym: "hexosamines" RELATED [ChEBI] is_a: CHEBI:60926 ! amino monosaccharide [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:24628 name: imidazolidine-2,4-dione namespace: chebi_ontology def: "An imidazolidinone with oxo groups at position 2 and 4." [] subset: 3_STAR is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:24631 name: hydrazines namespace: chebi_ontology def: "Hydrazine (diazane) and its substituted derivatives." [] subset: 3_STAR synonym: "hydrazines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51143 ! nitrogen molecular entity [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:24646 name: hydroquinones namespace: chebi_ontology alt_id: CHEBI:134188 def: "Benzenediols that have the hydroxy substituents in the 1- and 4-positions." [] subset: 3_STAR synonym: "1,4-benzoquinols" RELATED [ChEBI] synonym: "a 1,4-benzoquinol" RELATED [ChEBI] synonym: "a quinol" RELATED [UniProt] synonym: "benzene-1,4-diols" RELATED [ChEBI] is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H2O2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=C(*)C(*)=C(O)C(*)=C1*" xsd:string [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 substitu