format-version: 1.2 data-version: releases/2022-05-12 subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" subsetdef: abnormal_slim "" subsetdef: absent_slim "" subsetdef: added_for_HCA "" subsetdef: attribute_slim "" subsetdef: cell_quality "" subsetdef: cumbo "" subsetdef: developmental_classification "" subsetdef: disposition_slim "" subsetdef: early_development "" subsetdef: efo_slim "" subsetdef: emapa_ehdaa2 "" subsetdef: EnvO-Lite-GSC "" subsetdef: functional_classification "" subsetdef: gocheck_do_not_annotate "" subsetdef: gocheck_do_not_manually_annotate "" subsetdef: goslim_agr "" subsetdef: goslim_aspergillus "" subsetdef: goslim_candida "" subsetdef: goslim_chembl "" subsetdef: goslim_drosophila "" subsetdef: goslim_flybase_ribbon "" subsetdef: goslim_generic "" subsetdef: goslim_metagenomics "" subsetdef: goslim_mouse "" subsetdef: goslim_pir "" subsetdef: goslim_plant "" subsetdef: goslim_pombe "" subsetdef: goslim_synapse "" subsetdef: goslim_yeast "" subsetdef: grouping_class "" subsetdef: homology_grouping "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_gp2term "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_ontology "" subsetdef: http://purl.obolibrary.org/obo/valid_for_gocam "" subsetdef: human_reference_atlas "" subsetdef: inconsistent_with_fma "" subsetdef: location_grouping "" subsetdef: major_organ "" subsetdef: mpath_slim "" subsetdef: mrex "medically relevant exposure" subsetdef: NCIT:C101858 "" subsetdef: NCIT:C101859 "" subsetdef: NCIT:C102587 "" subsetdef: NCIT:C102905 "" subsetdef: NCIT:C103097 "" subsetdef: NCIT:C103330 "" subsetdef: NCIT:C105551 "" subsetdef: NCIT:C105763 "" subsetdef: NCIT:C111108 "" subsetdef: NCIT:C116977 "" subsetdef: NCIT:C118168 "" subsetdef: NCIT:C118169 "" subsetdef: NCIT:C118464 "" subsetdef: NCIT:C119016 "" subsetdef: NCIT:C128453 "" subsetdef: NCIT:C132298 "" subsetdef: NCIT:C132310 "" subsetdef: NCIT:C138188 "" subsetdef: NCIT:C138189 "" subsetdef: NCIT:C156952 "" subsetdef: NCIT:C156953 "" subsetdef: NCIT:C156954 "" subsetdef: NCIT:C157528 "" subsetdef: NCIT:C157529 "" subsetdef: NCIT:C157711 "" subsetdef: NCIT:C158035 "" subsetdef: NCIT:C158520 "" subsetdef: NCIT:C159501 "" subsetdef: NCIT:C159502 "" subsetdef: NCIT:C159503 "" subsetdef: NCIT:C165451 "" subsetdef: NCIT:C166373 "" subsetdef: NCIT:C167409 "" subsetdef: NCIT:C173072 "" subsetdef: NCIT:C173231 "" subsetdef: NCIT:C173232 "" subsetdef: NCIT:C174019 "" subsetdef: NCIT:C174237 "" subsetdef: NCIT:C174261 "" subsetdef: NCIT:C175324 "" subsetdef: NCIT:C175517 "" subsetdef: NCIT:C177383 "" subsetdef: NCIT:C177393 "" subsetdef: NCIT:C177394 "" subsetdef: NCIT:C177407 "" subsetdef: NCIT:C177536 "" subsetdef: NCIT:C177537 "" subsetdef: NCIT:C178115 "" subsetdef: NCIT:C178121 "" subsetdef: NCIT:C178127 "" subsetdef: NCIT:C178718 "" subsetdef: NCIT:C179026 "" subsetdef: NCIT:C183102 "" subsetdef: NCIT:C186316 "" subsetdef: NCIT:C186317 "" subsetdef: NCIT:C186320 "" subsetdef: NCIT:C186325 "" subsetdef: NCIT:C186333 "" subsetdef: NCIT:C186341 "" subsetdef: NCIT:C186342 "" subsetdef: NCIT:C19752 "" subsetdef: NCIT:C54447 "" subsetdef: NCIT:C54450 "" subsetdef: NCIT:C54585 "" subsetdef: NCIT:C61410 "" subsetdef: NCIT:C62596 "" subsetdef: NCIT:C66830 "" subsetdef: NCIT:C67497 "" subsetdef: NCIT:C70989 "" subsetdef: NCIT:C74559 "" subsetdef: NCIT:C77526 "" subsetdef: NCIT:C85492 "" subsetdef: NCIT:C89506 "" subsetdef: NCIT:C90017 "" subsetdef: NCIT:C90259 "" subsetdef: NCIT:C96388 "" subsetdef: NCIT:C99147 "" subsetdef: non_informative "" subsetdef: organ_slim "" subsetdef: pheno_slim "" subsetdef: phenotype_rcn "" subsetdef: reference "" subsetdef: relational_slim "" subsetdef: ro-eco "" subsetdef: RO:0002259 "" subsetdef: scalar_slim "" subsetdef: TraitNet "" subsetdef: uberon_slim "" subsetdef: ubprop:upper_level "" subsetdef: unverified_taxonomic_grouping "" subsetdef: upper_level "" subsetdef: value_slim "" subsetdef: vertebrate_core "" synonymtypedef: ABBREVIATION "" synonymtypedef: blast_name "" synonymtypedef: BRAND_NAME "" synonymtypedef: common_name "" synonymtypedef: DEPRECATED "" synonymtypedef: DUBIOUS "" synonymtypedef: equivalent_name "" synonymtypedef: genbank_common_name "" synonymtypedef: genbank_synonym "" synonymtypedef: Gene-based "" synonymtypedef: HUMAN_PREFERRED "" synonymtypedef: in_part "" synonymtypedef: INCONSISTENT "" synonymtypedef: INN "" synonymtypedef: IUPAC_NAME "" synonymtypedef: Japanese "" synonymtypedef: LATIN "" synonymtypedef: PENDING_REVIEW "" synonymtypedef: PLURAL "" synonymtypedef: Plural "" synonymtypedef: PRO-common-name "" synonymtypedef: PRO-short-label "" synonymtypedef: scientific_name "" synonymtypedef: SENSU "" synonymtypedef: Spanish "" synonymtypedef: syngo_official_label "" synonymtypedef: synonym "" synonymtypedef: systematic_synonym "" ontology: ecto property_value: dc-description "ECTO describes exposures to experimental treatments of plants and model organisms (e.g. exposures to modification of diet, lighting levels, temperature); exposures of humans or any other organisms to stressors through a variety of routes, for purposes of public health, environmental monitoring etc, stimuli, natural and experimental, any kind of environmental condition or change in condition that can be experienced by an organism or population of organisms on earth. The scope is very general and can include for example plant treatment regimens, as well as human clinical exposures (although these may better be handled by a more specialized ontology)." xsd:string property_value: dc-title "Environment Exposure Ontology" xsd:string property_value: dcterms-license https://creativecommons.org/publicdomain/zero/1.0/ property_value: has_ontology_root_term http://purl.obolibrary.org/obo/ExO_0000002 xsd:string property_value: owl:versionInfo "2022-05-12" xsd:string [Term] id: APOLLO_SV:00000008 name: software development def: "A planned process that has specified output a software product and that involves the creation of source code." [] is_a: OBI:0000011 ! planned process property_value: IAO:0000117 "Mathias Brochhausen" xsd:string property_value: IAO:0000117 "William R. Hogan" xsd:string property_value: IAO:0000119 http://en.wikipedia.org/wiki/Software_development xsd:string property_value: IAO:0000600 "A planned process resulting in a software product involving the creation of source code." xsd:string [Term] id: APOLLO_SV:00000796 name: dataset creating def: "A planned process that has a data set as its specified output." [] is_a: OBI:0000011 ! planned process intersection_of: OBI:0000011 ! planned process intersection_of: OBI:0000299 IAO:0000100 ! has_specified_output data set relationship: OBI:0000299 IAO:0000100 ! has_specified_output data set property_value: IAO:0000111 "creating a data set" xsd:string property_value: IAO:0000117 "William R. Hogan" xsd:string property_value: IAO:0000118 "data set creation" xsd:string property_value: IAO:0000118 "dataset creation" xsd:string [Term] id: BFO:0000001 name: entity property_value: BFO:0000179 "entity" xsd:string property_value: BFO:0000180 "Entity" xsd:string property_value: editor_note "BFO 2 Reference: In all areas of empirical inquiry we encounter general terms of two sorts. First are general terms which refer to universals or types:animaltuberculosissurgical procedurediseaseSecond, are general terms used to refer to groups of entities which instantiate a given universal but do not correspond to the extension of any subuniversal of that universal because there is nothing intrinsic to the entities in question by virtue of which they – and only they – are counted as belonging to the given group. Examples are: animal purchased by the Emperortuberculosis diagnosed on a Wednesdaysurgical procedure performed on a patient from Stockholmperson identified as candidate for clinical trial #2056-555person who is signatory of Form 656-PPVpainting by Leonardo da VinciSuch terms, which represent what are called ‘specializations’ in [81" xsd:string property_value: editor_note "Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000004", comment="per discussion with Barry Smith", http://www.w3.org/2000/01/rdf-schema#seeAlso="http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf"} property_value: IAO:0000111 "entity" xsd:string property_value: IAO:0000112 "Julius Caesar" xsd:string property_value: IAO:0000112 "the Second World War" xsd:string property_value: IAO:0000112 "Verdi’s Requiem" xsd:string property_value: IAO:0000112 "your body mass index" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/dron.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ecocore.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/foodon.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/hp.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/iao.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ons.owl 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 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:0000111 "continuant" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/dron.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/foodon.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/iao.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ons.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/pato.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/po.owl 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:0000111 "occurrent" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ecocore.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.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"} 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])" [] is_a: BFO:0000002 ! continuant relationship: part_of BFO:0000004 ! independent continuant property_value: BFO:0000179 "ic" xsd:string property_value: BFO:0000180 "IndependentContinuant" xsd:string property_value: IAO:0000111 "independent continuant" xsd:string property_value: IAO:0000112 "a chair" xsd:string property_value: IAO:0000112 "a heart" xsd:string property_value: IAO:0000112 "a leg" xsd:string property_value: IAO:0000112 "a molecule" xsd:string property_value: IAO:0000112 "a spatial region" xsd:string property_value: IAO:0000112 "an atom" xsd:string property_value: IAO:0000112 "an orchestra." xsd:string property_value: IAO:0000112 "an organism" xsd:string property_value: IAO:0000112 "the bottom right portion of a human torso" xsd:string property_value: IAO:0000112 "the interior of your mouth" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/dron.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/foodon.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/po.owl 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 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:0000008 name: temporal region is_a: BFO:0000003 ! occurrent property_value: BFO:0000179 "t-region" xsd:string property_value: BFO:0000180 "TemporalRegion" xsd:string property_value: editor_note "Temporal region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the mereological sum of a temporal instant and a temporal interval that doesn't overlap the instant. In this case the resultant temporal region is neither 0-dimensional nor 1-dimensional" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000003", comment="per discussion with Barry Smith"} property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000600 "A temporal region is an occurrent entity that is part of time as defined relative to some reference frame. (axiom label in BFO2 Reference: [100-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/100-001"} property_value: IAO:0000601 "All parts of temporal regions are temporal regions. (axiom label in BFO2 Reference: [101-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/101-001"} property_value: IAO:0000601 "Every temporal region t is such that t occupies_temporal_region t. (axiom label in BFO2 Reference: [119-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/119-002"} property_value: IAO:0000602 "(forall (r) (if (TemporalRegion r) (occupiesTemporalRegion r r))) // axiom label in BFO2 CLIF: [119-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/119-002"} property_value: IAO:0000602 "(forall (x y) (if (and (TemporalRegion x) (occurrentPartOf y x)) (TemporalRegion y))) // axiom label in BFO2 CLIF: [101-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/101-001"} property_value: IAO:0000602 "(forall (x) (if (TemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [100-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/100-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000015 name: process namespace: source 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])" [] 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: IAO:0000111 "process" xsd:string property_value: IAO:0000112 "a process of cell-division, \\ a beating of the heart" xsd:string property_value: IAO:0000112 "a process of meiosis" xsd:string property_value: IAO:0000112 "a process of sleeping" xsd:string property_value: IAO:0000112 "the course of a disease" xsd:string property_value: IAO:0000112 "the flight of a bird" xsd:string property_value: IAO:0000112 "the life of an organism" xsd:string property_value: IAO:0000112 "your process of aging." xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/cob.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ecocore.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.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:0000016 name: disposition is_a: BFO:0000017 ! realizable entity property_value: BFO:0000179 "disposition" xsd:string property_value: BFO:0000180 "Disposition" xsd:string property_value: editor_note "BFO 2 Reference: Dispositions exist along a strength continuum. Weaker forms of disposition are realized in only a fraction of triggering cases. These forms occur in a significant number of cases of a similar type." xsd:string property_value: IAO:0000112 "an atom of element X has the disposition to decay to an atom of element Y" xsd:string property_value: IAO:0000112 "certain people have a predisposition to colon cancer" xsd:string property_value: IAO:0000112 "children are innately disposed to categorize objects in certain ways." xsd:string property_value: IAO:0000112 "the cell wall is disposed to filter chemicals in endocytosis and exocytosis" xsd:string property_value: IAO:0000600 "b is a disposition means: b is a realizable entity & b’s bearer is some material entity & b is such that if it ceases to exist, then its bearer is physically changed, & b’s realization occurs when and because this bearer is in some special physical circumstances, & this realization occurs in virtue of the bearer’s physical make-up. (axiom label in BFO2 Reference: [062-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/062-002"} property_value: IAO:0000601 "If b is a realizable entity then for all t at which b exists, b s-depends_on some material entity at t. (axiom label in BFO2 Reference: [063-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/063-002"} property_value: IAO:0000602 "(forall (x t) (if (and (RealizableEntity x) (existsAt x t)) (exists (y) (and (MaterialEntity y) (specificallyDepends x y t))))) // axiom label in BFO2 CLIF: [063-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/063-002"} property_value: IAO:0000602 "(forall (x) (if (Disposition x) (and (RealizableEntity x) (exists (y) (and (MaterialEntity y) (bearerOfAt x y t)))))) // axiom label in BFO2 CLIF: [062-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/062-002"} 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 relationship: part_of BFO:0000017 ! realizable entity property_value: BFO:0000179 "realizable" xsd:string property_value: BFO:0000180 "RealizableEntity" xsd:string property_value: IAO:0000111 "realizable entity" xsd:string property_value: IAO:0000112 "the disposition of this piece of metal to conduct electricity." xsd:string property_value: IAO:0000112 "the disposition of your blood to coagulate" xsd:string property_value: IAO:0000112 "the function of your reproductive organs" xsd:string property_value: IAO:0000112 "the role of being a doctor" xsd:string property_value: IAO:0000112 "the role of this boundary to delineate where Utah and Colorado meet" xsd:string 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 namespace: bfo is_a: BFO:0000020 ! specifically dependent continuant relationship: part_of BFO:0000019 ! quality property_value: BFO:0000179 "quality" xsd:string property_value: BFO:0000180 "Quality" xsd:string property_value: IAO:0000111 "quality" xsd:string property_value: IAO:0000112 "the ambient temperature of this portion of air" xsd:string property_value: IAO:0000112 "the color of a tomato" xsd:string property_value: IAO:0000112 "the length of the circumference of your waist" xsd:string property_value: IAO:0000112 "the mass of this piece of gold." xsd:string property_value: IAO:0000112 "the shape of your nose" xsd:string property_value: IAO:0000112 "the shape of your nostril" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/pato.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])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/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 relationship: part_of BFO:0000020 ! specifically dependent continuant property_value: BFO:0000179 "sdc" xsd:string property_value: BFO:0000180 "SpecificallyDependentContinuant" xsd:string property_value: editor_note "Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000005", comment="per discussion with Barry Smith"} property_value: IAO:0000111 "specifically dependent continuant" xsd:string property_value: IAO:0000112 "of one-sided specifically dependent continuants: the mass of this tomato" xsd:string property_value: IAO:0000112 "of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates." xsd:string property_value: IAO:0000112 "Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key" xsd:string property_value: IAO:0000112 "the disposition of this fish to decay" xsd:string property_value: IAO:0000112 "the function of this heart: to pump blood" xsd:string property_value: IAO:0000112 "the mutual dependence of proton donors and acceptors in chemical reactions [79" xsd:string property_value: IAO:0000112 "the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction" xsd:string property_value: IAO:0000112 "the pink color of a medium rare piece of grilled filet mignon at its center" xsd:string property_value: IAO:0000112 "the role of being a doctor" xsd:string property_value: IAO:0000112 "the shape of this hole." xsd:string property_value: IAO:0000112 "the smell of this portion of mozzarella" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/pato.owl property_value: IAO:0000602 "(iff (RelationalSpecificallyDependentContinuant a) (and (SpecificallyDependentContinuant a) (forall (t) (exists (b c) (and (not (SpatialRegion b)) (not (SpatialRegion c)) (not (= b c)) (not (exists (d) (and (continuantPartOfAt d b t) (continuantPartOfAt d c t)))) (specificallyDependsOnAt a b t) (specificallyDependsOnAt a c t)))))) // axiom label in BFO2 CLIF: [131-004] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/131-004"} property_value: IAO:0000602 "(iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000023 name: role def: "A realizable entity the manifestation of which brings about some result or end that is not essential to a continuant in virtue of the kind of thing that it is but that can be served or participated in by that kind of continuant in some kinds of natural, social or institutional contexts." [] is_a: CHEBI:50906 ! role equivalent_to: CHEBI:50906 ! role 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: IAO:0000111 "role" xsd:string property_value: IAO:0000112 "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: IAO:0000112 "the priest role" xsd:string property_value: IAO:0000112 "the role of a boundary to demarcate two neighboring administrative territories" xsd:string property_value: IAO:0000112 "the role of a building in serving as a military target" xsd:string property_value: IAO:0000112 "the role of a stone in marking a property boundary" xsd:string property_value: IAO:0000112 "the role of subject in a clinical trial" xsd:string property_value: IAO:0000112 "the student role" xsd:string 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 namespace: bfo 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: IAO:0000112 "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: IAO:0000112 "the division of the brain into regions" xsd:string property_value: IAO:0000112 "the division of the planet into hemispheres" xsd:string property_value: IAO:0000112 "the dorsal and ventral surfaces of the body" xsd:string property_value: IAO:0000112 "the FMA:regional parts of an intact human body." xsd:string property_value: IAO:0000112 "the upper and lower lobes of the left lung" xsd:string property_value: IAO:0000112 "the Western hemisphere of the Earth" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl 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 namespace: bfo is_a: BFO:0000040 ! material entity [Term] id: BFO:0000031 name: generically dependent continuant def: "A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time." [] def: "b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} is_a: BFO:0000002 ! continuant property_value: BFO:0000179 "gdc" xsd:string property_value: BFO:0000180 "GenericallyDependentContinuant" xsd:string property_value: IAO:0000111 "generically dependent continuant" xsd:string property_value: IAO:0000112 "The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity." xsd:string property_value: IAO:0000112 "the pdf file on your laptop, the pdf file that is a copy thereof on my laptop" xsd:string property_value: IAO:0000112 "the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule." xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/iao.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.owl property_value: IAO:0000602 "(iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000034 name: function is_a: BFO:0000016 ! disposition property_value: BFO:0000179 "function" xsd:string property_value: BFO:0000180 "Function" xsd:string property_value: editor_note "BFO 2 Reference: In the past, we have distinguished two varieties of function, artifactual function and biological function. These are not asserted subtypes of BFO:function however, since the same function – for example: to pump, to transport – can exist both in artifacts and in biological entities. The asserted subtypes of function that would be needed in order to yield a separate monoheirarchy are not artifactual function, biological function, etc., but rather transporting function, pumping function, etc." xsd:string property_value: IAO:0000112 "the function of a hammer to drive in nails" xsd:string property_value: IAO:0000112 "the function of a heart pacemaker to regulate the beating of a heart through electricity" xsd:string property_value: IAO:0000112 "the function of amylase in saliva to break down starch into sugar" xsd:string property_value: IAO:0000600 "A function is a disposition that exists in virtue of the bearer’s physical make-up and this physical make-up is something the bearer possesses because it came into being, either through evolution (in the case of natural biological entities) or through intentional design (in the case of artifacts), in order to realize processes of a certain sort. (axiom label in BFO2 Reference: [064-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/064-001"} property_value: IAO:0000602 "(forall (x) (if (Function x) (Disposition x))) // axiom label in BFO2 CLIF: [064-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/064-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000038 name: one-dimensional temporal region is_a: BFO:0000008 ! temporal region property_value: BFO:0000179 "1d-t-region" xsd:string property_value: BFO:0000180 "OneDimensionalTemporalRegion" xsd:string property_value: editor_note "BFO 2 Reference: A temporal interval is a special kind of one-dimensional temporal region, namely one that is self-connected (is without gaps or breaks)." xsd:string property_value: IAO:0000112 "the temporal region during which a process occurs." xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000600 "A one-dimensional temporal region is a temporal region that is extended. (axiom label in BFO2 Reference: [103-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/103-001"} property_value: IAO:0000602 "(forall (x) (if (OneDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [103-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/103-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000040 name: material entity namespace: bfo def: "An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." [] is_a: BFO:0000004 ! independent continuant 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: IAO:0000111 "material entity" xsd:string property_value: IAO:0000112 "a flame" xsd:string property_value: IAO:0000112 "a forest fire" xsd:string property_value: IAO:0000112 "a human being" xsd:string property_value: IAO:0000112 "a hurricane" xsd:string property_value: IAO:0000112 "a photon" xsd:string property_value: IAO:0000112 "a puff of smoke" xsd:string property_value: IAO:0000112 "a sea wave" xsd:string property_value: IAO:0000112 "a tornado" xsd:string property_value: IAO:0000112 "an aggregate of human beings." xsd:string property_value: IAO:0000112 "an energy wave" xsd:string property_value: IAO:0000112 "an epidemic" xsd:string property_value: IAO:0000112 "the undetached arm of a human being" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/dron.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/foodon.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ido.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi.owl 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:0000141 name: immaterial entity is_a: BFO:0000004 ! independent continuant property_value: BFO:0000179 "immaterial" xsd:string property_value: BFO:0000180 "ImmaterialEntity" xsd:string property_value: editor_note "BFO 2 Reference: Immaterial entities are divided into two subgroups:boundaries and sites, which bound, or are demarcated in relation, to material entities, and which can thus change location, shape and size and as their material hosts move or change shape or size (for example: your nasal passage; the hold of a ship; the boundary of Wales (which moves with the rotation of the Earth) [38, 7, 10" xsd:string property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: CARO:0000000 name: anatomical entity is_a: CARO:0030000 ! biological entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000003 name: connected anatomical structure is_a: CARO:0000006 ! material anatomical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000006 name: material anatomical entity is_a: BFO:0000040 ! material entity is_a: CARO:0000000 ! anatomical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0030000 name: biological entity is_a: BFO:0000004 ! independent continuant [Term] id: CDNO:0000001 name: dietary nutritional component def: "A material entity that is ingested and contributes to survival, growth and development" [] is_a: FOODON:03411041 ! chemical food component property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000003 name: available carbohydrate def: "Carbohydrates that are absorbed in the small intestine and provide carbohydrate for metabolism in monogastric animals." [] synonym: "digestible carbohydrate" EXACT [] is_a: CHEBI:16646 ! carbohydrate property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000004 name: free sugar def: "Available carbohydrate in monosaccharide and disaccharide form" [] is_a: CDNO:0000003 ! available carbohydrate property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000005 name: dietary fibre def: "A carbohydrate that resists enzymatic digestion in the digestive systems of humans and other monogastric species." [] is_a: CHEBI:16646 ! carbohydrate property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000006 name: soluble dietary fibre def: "Dietary fibre which dissolves in water and is primarily fermented in the colon of monogastric animals by gut bacteria" [] is_a: CDNO:0000005 ! dietary fibre property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000008 name: insoluble dietary fibre def: "Dietary fibre which does not dissolve in water and is inert to digestive enzymes in the upper gastrointestinal tract of monogastric animals." [] is_a: CDNO:0000005 ! dietary fibre property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000011 name: macro element def: "A mineral nutrient that represents a major proportion of the minerals required in the diet" [] synonym: "macromineral" EXACT [] is_a: CHEBI:167164 ! mineral nutrient property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000012 name: trace element def: "A mineral nutrient that is present in a very low concentration within the diet" [] synonym: "micromineral" EXACT [] is_a: CHEBI:167164 ! mineral nutrient property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000013 name: plant secondary metabolite def: "A plant metabolite that is not essential for growth or division of plant cells." [] synonym: "secondary metabolite" EXACT [] is_a: CDNO:0000001 ! dietary nutritional component property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000014 name: vitamin (molecular entity) def: "An organic molecule that has a vitamin(role)" [] comment: This term can be assigned to CHEBI or any other ontology that claims it is_a: CDNO:0000001 ! dietary nutritional component property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100016 name: glucose derived from sucrose def: "Glucose which is derived from sucrose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CHEBI:17992 ! derives from sucrose relationship: RO:0001000 CHEBI:17992 ! derives from sucrose property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100017 name: fructose derived from sucrose def: "Fructose which is derived from sucrose." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CHEBI:17992 ! derives from sucrose relationship: RO:0001000 CHEBI:17992 ! derives from sucrose property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100018 name: glucose derived from maltose def: "Glucose which is derived from maltose." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CHEBI:17306 ! derives from maltose relationship: RO:0001000 CHEBI:17306 ! derives from maltose property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100027 name: raffinose derived from raffinose family oligosaccharide def: "Raffinose which is derived from raffinose family oligosaccharide." [] is_a: CHEBI:16634 ! raffinose intersection_of: CHEBI:16634 ! raffinose intersection_of: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide relationship: RO:0001000 CHEBI:74961 ! derives from raffinose family oligosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100029 name: glucose derived from raffinose derived from raffinose family oligosaccharide def: "Glucose which is derived from raffinose derived from raffinose family oligosaccharide." [] is_a: CHEBI:17234 ! glucose intersection_of: CHEBI:17234 ! glucose intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100030 name: fructose derived from raffinose derived from raffinose family oligosaccharide def: "Fructose which is derived from raffinose derived from raffinose family oligosaccharide." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide relationship: RO:0001000 CDNO:0100027 ! derives from raffinose derived from raffinose family oligosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100049 name: inulin derived from fructan def: "Inulin which is derived from fructan." [] is_a: CHEBI:15443 ! inulin intersection_of: CHEBI:15443 ! inulin intersection_of: RO:0001000 CHEBI:28796 ! derives from fructan relationship: RO:0001000 CHEBI:28796 ! derives from fructan property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100050 name: fructose derived from inulin derived from fructan def: "Fructose which is derived from inulin derived from fructan." [] is_a: CHEBI:28757 ! fructose intersection_of: CHEBI:28757 ! fructose intersection_of: RO:0001000 CDNO:0100049 ! derives from inulin derived from fructan relationship: RO:0001000 CDNO:0100049 ! derives from inulin derived from fructan property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0100051 name: amino acid derived from protein def: "Amino acid which is derived from protein." [] is_a: CHEBI:33709 ! amino acid intersection_of: CHEBI:33709 ! amino acid intersection_of: RO:0001000 CHEBI:36080 ! derives from protein relationship: RO:0001000 CHEBI:36080 ! derives from protein property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200001 name: concentration of dietary nutritional component in material entity def: "The concentration of dietary nutritional component when measured in some material entity." [] synonym: "material entity dietary nutritional component concentration" EXACT [] is_a: PATO:0000033 ! concentration of property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200002 name: concentration of water in material entity def: "The concentration of water when measured in some material entity." [] synonym: "material entity water concentration" EXACT [] xref: INFOODs: WATER xref: USDA_NDB: 1051 is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200005 name: concentration of carbohydrate in material entity def: "The concentration of carbohydrate when measured in some material entity." [] synonym: "material entity carbohydrate concentration" EXACT [] xref: USDA_NDB: 1005 xref: USDA_NDB: 1050 xref: USDA_NDB: 1072 is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200006 name: concentration of polysaccharide in material entity def: "The concentration of polysaccharide when measured in some material entity." [] synonym: "material entity polysaccharide concentration" EXACT [] xref: INFOODs: POLYSAC is_a: CDNO:0200005 ! concentration of carbohydrate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200011 name: concentration of inulin in material entity def: "The concentration of inulin when measured in some material entity." [] synonym: "material entity inulin concentration" EXACT [] xref: INFOODs: INULN xref: USDA_NDB: 1403 is_a: CDNO:0200039 ! concentration of fructan in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200012 name: concentration of monosaccharide in material entity def: "The concentration of monosaccharide when measured in some material entity." [] synonym: "material entity monosaccharide concentration" EXACT [] xref: INFOODs: MNSAC is_a: CDNO:0200005 ! concentration of carbohydrate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200013 name: concentration of glucose in material entity def: "The concentration of glucose when measured in some material entity." [] synonym: "material entity glucose concentration" EXACT [] xref: INFOODs: GLUFB xref: INFOODs: GLUS xref: USDA_NDB: 1011 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200014 name: concentration of fructose in material entity def: "The concentration of fructose when measured in some material entity." [] synonym: "material entity fructose concentration" EXACT [] xref: INFOODs: FRUFB xref: INFOODs: FRUS xref: USDA_NDB: 1012 is_a: CDNO:0200012 ! concentration of monosaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200015 name: concentration of rhamnose in material entity def: "The concentration of rhamnose when measured in some material entity." [] synonym: "material entity rhamnose concentration" EXACT [] xref: INFOODs: RHAFB xref: INFOODs: RHAS is_a: CDNO:0200012 ! concentration of monosaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200024 name: concentration of disaccharide in material entity def: "The concentration of disaccharide when measured in some material entity." [] synonym: "material entity disaccharide concentration" EXACT [] xref: INFOODs: DISAC is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200025 name: concentration of sucrose in material entity def: "The concentration of sucrose when measured in some material entity." [] synonym: "material entity sucrose concentration" EXACT [] xref: INFOODs: SUCS xref: USDA_NDB: 1010 is_a: CDNO:0200024 ! concentration of disaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200026 name: concentration of trehalose in material entity def: "The concentration of trehalose when measured in some material entity." [] synonym: "material entity trehalose concentration" EXACT [] xref: INFOODs: TRES is_a: CDNO:0200024 ! concentration of disaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200027 name: concentration of maltose in material entity def: "The concentration of maltose when measured in some material entity." [] synonym: "material entity maltose concentration" EXACT [] xref: INFOODs: MALS xref: USDA_NDB: 1014 is_a: CDNO:0200024 ! concentration of disaccharide in material entity is_a: CDNO:0200034 ! concentration of free sugar in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200028 name: concentration of oligosaccharide in material entity def: "The concentration of oligosaccharide when measured in some material entity." [] synonym: "material entity oligosaccharide concentration" EXACT [] xref: INFOODs: OLSAC xref: INFOODs: OLSACM is_a: CDNO:0200005 ! concentration of carbohydrate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200029 name: concentration of raffinose family oligosaccharide in material entity def: "The concentration of raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs: RAFS is_a: CDNO:0200028 ! concentration of oligosaccharide in material entity is_a: CDNO:0200036 ! concentration of soluble dietary fibre in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200030 name: concentration of raffinose in material entity def: "The concentration of raffinose when measured in some material entity." [] synonym: "material entity raffinose concentration" EXACT [] xref: INFOODs: RAFS is_a: CDNO:0200029 ! concentration of raffinose family oligosaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200033 name: concentration of available carbohydrate in material entity def: "The concentration of available carbohydrate when measured in some material entity." [] synonym: "material entity available carbohydrate concentration" EXACT [] xref: INFOODs: CHOAVL xref: INFOODs: CHOAVL- xref: INFOODs: CHOAVLDF xref: INFOODs: CHOAVLM xref: INFOODs: CHOAVLO xref: USDA_NDB: 1005 is_a: CDNO:0200005 ! concentration of carbohydrate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200034 name: concentration of free sugar in material entity def: "The concentration of free sugar when measured in some material entity." [] synonym: "material entity free sugar concentration" EXACT [] xref: INFOODs: SUGAR xref: INFOODs: SUGAR- xref: INFOODs: SUGARM xref: USDA_NDB: 1063 xref: USDA_NDB: 1235 xref: USDA_NDB: 2000 is_a: CDNO:0200033 ! concentration of available carbohydrate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200035 name: concentration of dietary fibre in material entity def: "The concentration of dietary fibre when measured in some material entity." [] synonym: "material entity dietary fibre concentration" EXACT [] xref: INFOODs: FIB- xref: INFOODs: FIBC xref: INFOODs: FIBDF xref: INFOODs: FIBTGLC xref: USDA_NDB: 2033 is_a: CDNO:0200005 ! concentration of carbohydrate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200036 name: concentration of soluble dietary fibre in material entity def: "The concentration of soluble dietary fibre when measured in some material entity." [] synonym: "material entity soluble dietary fibre concentration" EXACT [] xref: INFOODs: FIBGLCSSOL xref: INFOODs: PSACNSS xref: USDA_NDB: 1082 is_a: CDNO:0200035 ! concentration of dietary fibre in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200038 name: concentration of insoluble dietary fibre in material entity def: "The concentration of insoluble dietary fibre when measured in some material entity." [] synonym: "material entity insoluble dietary fibre concentration" EXACT [] xref: INFOODs: FIBGLCSINS xref: INFOODs: FIBGLCSINSOL xref: INFOODs: FIBINS xref: INFOODs: FIBTGLCS xref: INFOODs:FIBC xref: USDA_NDB: 1084 is_a: CDNO:0200035 ! concentration of dietary fibre in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200039 name: concentration of fructan in material entity def: "The concentration of fructan when measured in some material entity." [] synonym: "material entity fructan concentration" EXACT [] xref: INFOODs: FRUTN xref: INFOODs: FRUTNM is_a: CDNO:0200006 ! concentration of polysaccharide in material entity is_a: CDNO:0200038 ! concentration of insoluble dietary fibre in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200040 name: concentration of protein in material entity def: "The concentration of protein when measured in some material entity." [] synonym: "material entity protein concentration" EXACT [] xref: INFOODs: PROT- xref: USDA_NDB: 1003 is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200051 name: concentration of cysteine in material entity def: "The concentration of cysteine when measured in some material entity." [] synonym: "material entity cysteine concentration" EXACT [] xref: INFOODs: CYSTE xref: USDA_NDB: 1232 is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200055 name: concentration of histidine in material entity def: "The concentration of histidine when measured in some material entity." [] synonym: "material entity histidine concentration" EXACT [] xref: INFOODs: HIS xref: USDA_NDB: 1221 is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200058 name: concentration of leucine in material entity def: "The concentration of leucine when measured in some material entity." [] synonym: "material entity leucine concentration" EXACT [] xref: INFOODs: LEU xref: USDA_NDB: 1213 is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200060 name: concentration of methionine in material entity def: "The concentration of methionine when measured in some material entity." [] synonym: "material entity methionine concentration" EXACT [] xref: INFOODs: MET xref: USDA_NDB: 1215 is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200061 name: concentration of phenylalanine in material entity def: "The concentration of phenylalanine when measured in some material entity." [] synonym: "material entity phenylalanine concentration" EXACT [] xref: INFOODs: PHE xref: USDA_NDB: 1217 is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200062 name: concentration of proline in material entity def: "The concentration of proline when measured in some material entity." [] synonym: "material entity proline concentration" EXACT [] xref: INFOODs: PRO xref: USDA_NDB: 1226 is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200068 name: concentration of lipid in material entity def: "The concentration of lipid when measured in some material entity." [] synonym: "material entity lipid concentration" EXACT [] xref: INFOODs: FATPL xref: USDA_NDB: 1004 is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200082 name: concentration of propionic acid in material entity def: "The concentration of propionic acid when measured in some material entity." [] synonym: "material entity propionic acid concentration" EXACT [] xref: INFOODs: PROPAC is_a: CDNO:0200458 ! concentration of saturated fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200084 name: concentration of palmitoleic acid in material entity def: "The concentration of palmitoleic acid when measured in some material entity." [] synonym: "material entity palmitoleic acid concentration" EXACT [] is_a: CDNO:0200456 ! concentration of monounsaturated fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200092 name: concentration of ω−3 fatty acid in material entity def: "The concentration of ω−3 fatty acid when measured in some material entity." [] synonym: "material entity ω−3 fatty acid concentration" EXACT [] is_a: CDNO:0200449 ! concentration of polyunsaturated fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200103 name: concentration of ω−6 fatty acid in material entity def: "The concentration of ω−6 fatty acid when measured in some material entity." [] synonym: "material entity ω−6 fatty acid concentration" EXACT [] is_a: CDNO:0200449 ! concentration of polyunsaturated fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200108 name: concentration of arachidonic acid in material entity def: "The concentration of arachidonic acid when measured in some material entity." [] synonym: "material entity arachidonic acid concentration" EXACT [] is_a: CDNO:0200103 ! concentration of ω−6 fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200121 name: concentration of sterol in material entity def: "The concentration of sterol when measured in some material entity." [] synonym: "material entity sterol concentration" EXACT [] xref: INFOODs: STEOTH xref: INFOODs: STERFRE xref: INFOODs: STERT is_a: CDNO:0200068 ! concentration of lipid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200123 name: concentration of cholesterol in material entity def: "The concentration of cholesterol when measured in some material entity." [] synonym: "material entity cholesterol concentration" EXACT [] xref: INFOODs: CHOLEST xref: USDA_NDB: 1253 is_a: CDNO:0200121 ! concentration of sterol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200136 name: concentration of mineral nutrient in material entity def: "The concentration of mineral nutrient when measured in some material entity." [] synonym: "material entity mineral nutrient concentration" EXACT [] is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200137 name: concentration of macro element in material entity def: "The concentration of macro element when measured in some material entity." [] synonym: "material entity macro element concentration" EXACT [] is_a: CDNO:0200136 ! concentration of mineral nutrient in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200138 name: concentration of calcium atom in material entity def: "The concentration of calcium atom when measured in some material entity." [] synonym: "material entity calcium atom concentration" EXACT [] xref: INFOODs: CA xref: USDA_NDB: 1087 is_a: CDNO:0200137 ! concentration of macro element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200140 name: concentration of magnesium atom in material entity def: "The concentration of magnesium atom when measured in some material entity." [] synonym: "material entity magnesium atom concentration" EXACT [] xref: INFOODs: MG xref: USDA_NDB: 1090 is_a: CDNO:0200137 ! concentration of macro element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200143 name: concentration of potassium atom in material entity def: "The concentration of potassium atom when measured in some material entity." [] synonym: "material entity potassium atom concentration" EXACT [] xref: INFOODs: K xref: USDA_NDB: 1092 is_a: CDNO:0200137 ! concentration of macro element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200146 name: concentration of trace element in material entity def: "The concentration of trace element when measured in some material entity." [] synonym: "material entity trace element concentration" EXACT [] is_a: CDNO:0200136 ! concentration of mineral nutrient in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200149 name: concentration of arsenic atom in material entity def: "The concentration of arsenic atom when measured in some material entity." [] synonym: "material entity arsenic atom concentration" EXACT [] xref: INFOODs: AS is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200152 name: concentration of chromium atom in material entity def: "The concentration of chromium atom when measured in some material entity." [] synonym: "material entity chromium atom concentration" EXACT [] xref: INFOODs: CR xref: USDA_NDB: 1096 is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200155 name: concentration of fluoride in material entity def: "The concentration of fluoride when measured in some material entity." [] synonym: "material entity fluoride concentration" EXACT [] xref: INFOODs: FD xref: USDA_NDB: 1099 is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200157 name: concentration of iron atom in material entity def: "The concentration of iron atom when measured in some material entity." [] synonym: "material entity iron atom concentration" EXACT [] xref: INFOODs: FE xref: USDA_NDB: 1089 is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200165 name: concentration of selenium atom in material entity def: "The concentration of selenium atom when measured in some material entity." [] synonym: "material entity selenium atom concentration" EXACT [] xref: INFOODs: SE xref: USDA_NDB: 1103 is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200170 name: concentration of zinc atom in material entity def: "The concentration of zinc atom when measured in some material entity." [] synonym: "material entity zinc atom concentration" EXACT [] xref: INFOODs: ZN xref: USDA_NDB: 1095 is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200175 name: concentration of salt in material entity def: "The concentration of salt when measured in some material entity." [] synonym: "material entity salt concentration" EXACT [] xref: INFOODs: NACL is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200176 name: concentration of sodium chloride in material entity def: "The concentration of sodium chloride when measured in some material entity." [] synonym: "material entity sodium chloride concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200179 name: concentration of vitamin (molecular entity) in material entity def: "The concentration of vitamin (molecular entity) when measured in some material entity." [] synonym: "material entity vitamin (molecular entity) concentration" EXACT [] is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200182 name: concentration of B vitamin in material entity def: "The concentration of B vitamin when measured in some material entity." [] synonym: "material entity B vitamin concentration" EXACT [] is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200184 name: concentration of vitamin B1 in material entity def: "The concentration of vitamin B1 when measured in some material entity." [] synonym: "material entity vitamin B1 concentration" EXACT [] xref: INFOODs: THIA- xref: USDA_NDB: 1165 is_a: CDNO:0200182 ! concentration of B vitamin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200185 name: concentration of riboflavin in material entity def: "The concentration of riboflavin when measured in some material entity." [] synonym: "material entity riboflavin concentration" EXACT [] xref: INFOODs: RIBF xref: USDA_NDB: 1166 is_a: CDNO:0200527 ! concentration of vitamin B2 in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200186 name: concentration of nicotinic acid in material entity def: "The concentration of nicotinic acid when measured in some material entity." [] synonym: "material entity nicotinic acid concentration" EXACT [] xref: INFOODs: NIA- xref: USDA_NDB: 1167 is_a: CDNO:0200216 ! concentration of alkaloid in material entity is_a: CDNO:0200422 ! concentration of organic acid in material entity is_a: CDNO:0200528 ! concentration of vitamin B3 in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200189 name: concentration of biotin in material entity def: "The concentration of biotin when measured in some material entity." [] synonym: "material entity biotin concentration" EXACT [] xref: INFOODs: BIOT xref: USDA_NDB: 1176 is_a: CDNO:0200422 ! concentration of organic acid in material entity is_a: CDNO:0200531 ! concentration of vitamin B7 in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200190 name: concentration of folic acid in material entity def: "The concentration of folic acid when measured in some material entity." [] synonym: "material entity folic acid concentration" EXACT [] xref: INFOODs: FOLAC xref: USDA_NDB: 1186 is_a: CDNO:0200422 ! concentration of organic acid in material entity is_a: CDNO:0200532 ! concentration of vitamin B9 in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200192 name: concentration of vitamin C in material entity def: "The concentration of vitamin C when measured in some material entity." [] synonym: "material entity vitamin C concentration" EXACT [] xref: INFOODs: VITC xref: INFOODs: VITC- xref: USDA_NDB: 1162 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200193 name: concentration of L-ascorbic acid in material entity def: "The concentration of L-ascorbic acid when measured in some material entity." [] synonym: "material entity L-ascorbic acid concentration" EXACT [] xref: INFOODs: ASCL is_a: CDNO:0200192 ! concentration of vitamin C in material entity is_a: CDNO:0200430 ! concentration of ascorbic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200195 name: concentration of vitamin A in material entity def: "The concentration of vitamin A when measured in some material entity." [] synonym: "material entity vitamin A concentration" EXACT [] xref: INFOODs: VITA xref: INFOODs: VITA- xref: INFOODs: VITAA xref: USDA_NDB: 1104 xref: USDA_NDB: 1106 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity is_a: CDNO:0200409 ! concentration of diterpenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200196 name: concentration of carotenoid in material entity def: "The concentration of carotenoid when measured in some material entity." [] synonym: "material entity carotenoid concentration" EXACT [] xref: INFOODs: CARTOID is_a: CDNO:0200524 ! concentration of tetraterpenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200198 name: concentration of β-carotene in material entity def: "The concentration of β-carotene when measured in some material entity." [] synonym: "material entity β-carotene concentration" EXACT [] xref: INFOODs: CARTB xref: USDA_NDB: 1107 is_a: CDNO:0200195 ! concentration of vitamin A in material entity is_a: CDNO:0200196 ! concentration of carotenoid in material entity is_a: CDNO:0200523 ! concentration of carotene in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200201 name: concentration of vitamin D in material entity def: "The concentration of vitamin D when measured in some material entity." [] synonym: "material entity vitamin D concentration" EXACT [] xref: INFOODs: VITD xref: INFOODs: VITD- xref: USDA_NDB: 1110 is_a: CDNO:0200068 ! concentration of lipid in material entity is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200203 name: concentration of vitamin E in material entity def: "The concentration of vitamin E when measured in some material entity." [] synonym: "material entity vitamin E concentration" EXACT [] xref: INFOODs: VITE xref: INFOODs: VITE- xref: INFOODs: VITEA xref: USDA_NDB: 1124 xref: USDA_NDB: 1158 xref: USDA_NDB: 1242 is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200204 name: concentration of tocopherol in material entity def: "The concentration of tocopherol when measured in some material entity." [] synonym: "material entity tocopherol concentration" EXACT [] xref: INFOODs: TOCPHT is_a: CDNO:0200203 ! concentration of vitamin E in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200205 name: concentration of α-tocopherol in material entity def: "The concentration of α-tocopherol when measured in some material entity." [] synonym: "material entity α-tocopherol concentration" EXACT [] xref: INFOODs: TOCPHA xref: USDA_NDB: 1109 is_a: CDNO:0200204 ! concentration of tocopherol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200214 name: concentration of vitamin K in material entity def: "The concentration of vitamin K when measured in some material entity." [] synonym: "material entity vitamin K concentration" EXACT [] xref: INFOODs: VITK is_a: CDNO:0200179 ! concentration of vitamin (molecular entity) in material entity is_a: CDNO:0200256 ! concentration of 1,4-napthoquinone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200215 name: concentration of plant secondary metabolite in material entity def: "The concentration of plant secondary metabolite when measured in some material entity." [] synonym: "material entity plant secondary metabolite concentration" EXACT [] is_a: CDNO:0200001 ! concentration of dietary nutritional component in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200216 name: concentration of alkaloid in material entity def: "The concentration of alkaloid when measured in some material entity." [] synonym: "material entity alkaloid concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200217 name: concentration of caffeine in material entity def: "The concentration of caffeine when measured in some material entity." [] synonym: "material entity caffeine concentration" EXACT [] xref: INFOODs: CAFFN xref: USDA_NDB: 1057 is_a: CDNO:0200216 ! concentration of alkaloid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200220 name: concentration of phenols in material entity def: "The concentration of phenols when measured in some material entity." [] synonym: "material entity phenols concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200221 name: concentration of polyphenol in material entity def: "The concentration of polyphenol when measured in some material entity." [] synonym: "material entity polyphenol concentration" EXACT [] xref: INFOODs: POLYPHENT is_a: CDNO:0200220 ! concentration of phenols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200222 name: concentration of tannin in material entity def: "The concentration of tannin when measured in some material entity." [] synonym: "material entity tannin concentration" EXACT [] xref: INFOODs: TAN is_a: CDNO:0200221 ! concentration of polyphenol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200229 name: concentration of catechol in material entity def: "The concentration of catechol when measured in some material entity." [] synonym: "material entity catechol concentration" EXACT [] is_a: CDNO:0200222 ! concentration of tannin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200232 name: concentration of phenolic acid in material entity def: "The concentration of phenolic acid when measured in some material entity." [] synonym: "material entity phenolic acid concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200234 name: concentration of hydroxybenzoic acid in material entity def: "The concentration of hydroxybenzoic acid when measured in some material entity." [] synonym: "material entity hydroxybenzoic acid concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity is_a: CDNO:0200232 ! concentration of phenolic acid in material entity is_a: CDNO:0200422 ! concentration of organic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200235 name: concentration of salicylic acid in material entity def: "The concentration of salicylic acid when measured in some material entity." [] synonym: "material entity salicylic acid concentration" EXACT [] xref: INFOODs: SALAC is_a: CDNO:0200234 ! concentration of hydroxybenzoic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200239 name: concentration of methyl ketone in material entity def: "The concentration of methyl ketone when measured in some material entity." [] synonym: "material entity methyl ketone concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200240 name: concentration of acetophenone in material entity def: "The concentration of acetophenone when measured in some material entity." [] synonym: "material entity acetophenone concentration" EXACT [] is_a: CDNO:0200239 ! concentration of methyl ketone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200254 name: concentration of napthoquinone in material entity def: "The concentration of napthoquinone when measured in some material entity." [] synonym: "material entity napthoquinone concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200256 name: concentration of 1,4-napthoquinone in material entity def: "The concentration of 1,4-napthoquinone when measured in some material entity." [] synonym: "material entity 1,4-napthoquinone concentration" EXACT [] is_a: CDNO:0200254 ! concentration of napthoquinone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200258 name: concentration of stilbenoid in material entity def: "The concentration of stilbenoid when measured in some material entity." [] synonym: "material entity stilbenoid concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200268 name: concentration of flavonoids in material entity def: "The concentration of flavonoids when measured in some material entity." [] synonym: "material entity flavonoids concentration" EXACT [] xref: INFOODs: FLAVD is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200269 name: concentration of flavonoid in material entity def: "The concentration of flavonoid when measured in some material entity." [] synonym: "material entity flavonoid concentration" EXACT [] xref: INFOODs: FLAVD is_a: CDNO:0200268 ! concentration of flavonoids in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200273 name: concentration of flavanone in material entity def: "The concentration of flavanone when measured in some material entity." [] synonym: "material entity flavanone concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200282 name: concentration of naringenin in material entity def: "The concentration of naringenin when measured in some material entity." [] synonym: "material entity naringenin concentration" EXACT [] xref: INFOODs: NARING is_a: CDNO:0200273 ! concentration of flavanone in material entity is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200290 name: concentration of flavone in material entity def: "The concentration of flavone when measured in some material entity." [] synonym: "material entity flavone concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200296 name: concentration of chrysin in material entity def: "The concentration of chrysin when measured in some material entity." [] synonym: "material entity chrysin concentration" EXACT [] is_a: CDNO:0200290 ! concentration of flavone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200311 name: concentration of quercetin in material entity def: "The concentration of quercetin when measured in some material entity." [] synonym: "material entity quercetin concentration" EXACT [] xref: INFOODs: QUERCE is_a: CDNO:0200290 ! concentration of flavone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200318 name: concentration of hydroxyflavan in material entity def: "The concentration of hydroxyflavan when measured in some material entity." [] synonym: "material entity hydroxyflavan concentration" EXACT [] is_a: CDNO:0200269 ! concentration of flavonoid in material entity is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200319 name: concentration of catechin in material entity def: "The concentration of catechin when measured in some material entity." [] synonym: "material entity catechin concentration" EXACT [] xref: INFOODs: CATEC xref: INFOODs: CATECT is_a: CDNO:0200318 ! concentration of hydroxyflavan in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200370 name: concentration of isoflavonoid in material entity def: "The concentration of isoflavonoid when measured in some material entity." [] synonym: "material entity isoflavonoid concentration" EXACT [] xref: INFOODs: ISOFLVND is_a: CDNO:0200268 ! concentration of flavonoids in material entity is_a: CDNO:0200398 ! concentration of phenylpropanoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200374 name: concentration of hydroxyisoflavone in material entity def: "The concentration of hydroxyisoflavone when measured in some material entity." [] synonym: "material entity hydroxyisoflavone concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200375 name: concentration of daidzein in material entity def: "The concentration of daidzein when measured in some material entity." [] synonym: "material entity daidzein concentration" EXACT [] xref: INFOODs:DDZEIN is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200376 name: concentration of genistein in material entity def: "The concentration of genistein when measured in some material entity." [] synonym: "material entity genistein concentration" EXACT [] xref: INFOODs: GNSTEIN is_a: CDNO:0200374 ! concentration of hydroxyisoflavone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200378 name: concentration of glucoside in material entity def: "The concentration of glucoside when measured in some material entity." [] synonym: "material entity glucoside concentration" EXACT [] is_a: CDNO:0200370 ! concentration of isoflavonoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200398 name: concentration of phenylpropanoid in material entity def: "The concentration of phenylpropanoid when measured in some material entity." [] synonym: "material entity phenylpropanoid concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200406 name: concentration of terpenoid in material entity def: "The concentration of terpenoid when measured in some material entity." [] synonym: "material entity terpenoid concentration" EXACT [] is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity is_a: CDNO:0200520 ! concentration of isoprenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200409 name: concentration of diterpenoid in material entity def: "The concentration of diterpenoid when measured in some material entity." [] synonym: "material entity diterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200418 name: concentration of lycopene in material entity def: "The concentration of lycopene when measured in some material entity." [] synonym: "material entity lycopene concentration" EXACT [] xref: INFOODs: LYCPN xref: USDA_NDB: 1122 is_a: CDNO:0200196 ! concentration of carotenoid in material entity is_a: CDNO:0200523 ! concentration of carotene in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200422 name: concentration of organic acid in material entity def: "The concentration of organic acid when measured in some material entity." [] synonym: "material entity organic acid concentration" EXACT [] xref: INFOODs: OA is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200423 name: concentration of acetic acid in material entity def: "The concentration of acetic acid when measured in some material entity." [] synonym: "material entity acetic acid concentration" EXACT [] xref: INFOODs: ACEAC xref: USDA_NDB: 1026 is_a: CDNO:0200422 ! concentration of organic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200430 name: concentration of ascorbic acid in material entity def: "The concentration of ascorbic acid when measured in some material entity." [] synonym: "material entity ascorbic acid concentration" EXACT [] is_a: CDNO:0200012 ! concentration of monosaccharide in material entity is_a: CDNO:0200422 ! concentration of organic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200432 name: concentration of oxalic acid in material entity def: "The concentration of oxalic acid when measured in some material entity." [] synonym: "material entity oxalic acid concentration" EXACT [] xref: INFOODs: OXALAC is_a: CDNO:0200422 ! concentration of organic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200441 name: concentration of inositol in material entity def: "The concentration of inositol when measured in some material entity." [] synonym: "material entity inositol concentration" EXACT [] xref: INFOODs: INOTL xref: USDA_NDB: 1181 is_a: CDNO:0200444 ! concentration of polyol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200444 name: concentration of polyol in material entity def: "The concentration of polyol when measured in some material entity." [] synonym: "material entity polyol concentration" EXACT [] xref: INFOODs: POLYL is_a: CDNO:0200215 ! concentration of plant secondary metabolite in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200445 name: concentration of mannitol in material entity def: "The concentration of mannitol when measured in some material entity." [] synonym: "material entity mannitol concentration" EXACT [] xref: INFOODs: MANTL is_a: CDNO:0200005 ! concentration of carbohydrate in material entity is_a: CDNO:0200444 ! concentration of polyol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200447 name: concentration of glucitol in material entity def: "The concentration of glucitol when measured in some material entity." [] synonym: "material entity glucitol concentration" EXACT [] is_a: CDNO:0200013 ! concentration of glucose in material entity is_a: CDNO:0200444 ! concentration of polyol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200449 name: concentration of polyunsaturated fatty acid in material entity def: "The concentration of polyunsaturated fatty acid when measured in some material entity." [] synonym: "material entity polyunsaturated fatty acid concentration" EXACT [] xref: INFOODs: FAPU xref: INFOODs: FAPULC xref: USDA_NDB: 1293 is_a: CDNO:0200465 ! concentration of fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200451 name: concentration of glycerol in material entity def: "The concentration of glycerol when measured in some material entity." [] synonym: "material entity glycerol concentration" EXACT [] xref: INFOODs: GLYRL is_a: CDNO:0200005 ! concentration of carbohydrate in material entity is_a: CDNO:0200444 ! concentration of polyol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200452 name: concentration of triglyceride in material entity def: "The concentration of triglyceride when measured in some material entity." [] synonym: "material entity triglyceride concentration" EXACT [] is_a: CDNO:0200068 ! concentration of lipid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200456 name: concentration of monounsaturated fatty acid in material entity def: "The concentration of monounsaturated fatty acid when measured in some material entity." [] synonym: "material entity monounsaturated fatty acid concentration" EXACT [] xref: USDA_NDB: 1292 is_a: CDNO:0200465 ! concentration of fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200458 name: concentration of saturated fatty acid in material entity def: "The concentration of saturated fatty acid when measured in some material entity." [] synonym: "material entity saturated fatty acid concentration" EXACT [] xref: INFOODs: FASAT xref: USDA_NDB: 1258 is_a: CDNO:0200465 ! concentration of fatty acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200460 name: concentration of amylopectin in material entity def: "The concentration of amylopectin when measured in some material entity." [] synonym: "material entity amylopectin concentration" EXACT [] xref: INFOODs: AMYP is_a: CDNO:0200006 ! concentration of polysaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200464 name: concentration of amino acid in material entity def: "The concentration of amino acid when measured in some material entity." [] synonym: "material entity amino acid concentration" EXACT [] is_a: CDNO:0200422 ! concentration of organic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200465 name: concentration of fatty acid in material entity def: "The concentration of fatty acid when measured in some material entity." [] synonym: "material entity fatty acid concentration" EXACT [] is_a: CDNO:0200068 ! concentration of lipid in material entity is_a: CDNO:0200422 ! concentration of organic acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200468 name: concentration of glucan in material entity def: "The concentration of glucan when measured in some material entity." [] synonym: "material entity glucan concentration" EXACT [] is_a: CDNO:0200006 ! concentration of polysaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200484 name: concentration of glucose derived from sucrose in material entity def: "The concentration of glucose derived from sucrose when measured in some material entity." [] synonym: "material entity glucose derived from sucrose concentration" EXACT [] xref: INFOODs: GLUS xref: USDA_NDB: 1011 is_a: CDNO:0200013 ! concentration of glucose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200485 name: concentration of fructose derived from sucrose in material entity def: "The concentration of fructose derived from sucrose when measured in some material entity." [] synonym: "material entity fructose derived from sucrose concentration" EXACT [] xref: INFOODs: FRUS xref: USDA_NDB: 1012 is_a: CDNO:0200014 ! concentration of fructose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200486 name: concentration of glucose derived from maltose in material entity def: "The concentration of glucose derived from maltose when measured in some material entity." [] synonym: "material entity glucose derived from maltose concentration" EXACT [] xref: INFOODs: GLUS xref: USDA_NDB: 1011 is_a: CDNO:0200013 ! concentration of glucose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200495 name: concentration of raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs: RAFS is_a: CDNO:0200030 ! concentration of raffinose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200497 name: concentration of glucose derived from raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of glucose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity glucose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs: GLUS xref: USDA_NDB: 1011 is_a: CDNO:0200013 ! concentration of glucose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200498 name: concentration of fructose derived from raffinose derived from raffinose family oligosaccharide in material entity def: "The concentration of fructose derived from raffinose derived from raffinose family oligosaccharide when measured in some material entity." [] synonym: "material entity fructose derived from raffinose derived from raffinose family oligosaccharide concentration" EXACT [] xref: INFOODs: FRUS xref: USDA_NDB: 1012 is_a: CDNO:0200014 ! concentration of fructose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200517 name: concentration of inulin derived from fructan in material entity def: "The concentration of inulin derived from fructan when measured in some material entity." [] synonym: "material entity inulin derived from fructan concentration" EXACT [] xref: INFOODs: INULN xref: USDA_NDB: 1403 is_a: CDNO:0200011 ! concentration of inulin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200518 name: concentration of fructose derived from inulin derived from fructan in material entity def: "The concentration of fructose derived from inulin derived from fructan when measured in some material entity." [] synonym: "material entity fructose derived from inulin derived from fructan concentration" EXACT [] xref: INFOODs: FRUS xref: USDA_NDB: 1012 is_a: CDNO:0200014 ! concentration of fructose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200519 name: concentration of amino acid derived from protein in material entity def: "The concentration of amino acid derived from protein when measured in some material entity." [] synonym: "material entity amino acid derived from protein concentration" EXACT [] is_a: CDNO:0200464 ! concentration of amino acid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200520 name: concentration of isoprenoid in material entity def: "The concentration of isoprenoid when measured in some material entity." [] synonym: "material entity isoprenoid concentration" EXACT [] is_a: CDNO:0200068 ! concentration of lipid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200521 name: concentration of terpene in material entity def: "The concentration of terpene when measured in some material entity." [] synonym: "material entity terpene concentration" EXACT [] is_a: CDNO:0200520 ! concentration of isoprenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200522 name: concentration of tetraterpene in material entity def: "The concentration of tetraterpene when measured in some material entity." [] synonym: "material entity tetraterpene concentration" EXACT [] is_a: CDNO:0200521 ! concentration of terpene in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200523 name: concentration of carotene in material entity def: "The concentration of carotene when measured in some material entity." [] synonym: "material entity carotene concentration" EXACT [] is_a: CDNO:0200522 ! concentration of tetraterpene in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200524 name: concentration of tetraterpenoid in material entity def: "The concentration of tetraterpenoid when measured in some material entity." [] synonym: "material entity tetraterpenoid concentration" EXACT [] is_a: CDNO:0200406 ! concentration of terpenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200525 name: concentration of methylmercury compound in material entity def: "The concentration of methylmercury compound when measured in some material entity." [] synonym: "material entity methylmercury compound concentration" EXACT [] is_a: CDNO:0200146 ! concentration of trace element in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200526 name: concentration of thiamine hydrochloride in material entity def: "The concentration of thiamine hydrochloride when measured in some material entity." [] synonym: "material entity thiamine hydrochloride concentration" EXACT [] xref: INFOODs: THIAHCL is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200184 ! concentration of vitamin B1 in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200527 name: concentration of vitamin B2 in material entity def: "The concentration of vitamin B2 when measured in some material entity." [] synonym: "material entity vitamin B2 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200528 name: concentration of vitamin B3 in material entity def: "The concentration of vitamin B3 when measured in some material entity." [] synonym: "material entity vitamin B3 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200530 name: concentration of vitamin B6 in material entity def: "The concentration of vitamin B6 when measured in some material entity." [] synonym: "material entity vitamin B6 concentration" EXACT [] xref: INFOODs: VITB6- xref: USDA_NDB: 1175 is_a: CDNO:0200182 ! concentration of B vitamin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200531 name: concentration of vitamin B7 in material entity def: "The concentration of vitamin B7 when measured in some material entity." [] synonym: "material entity vitamin B7 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200532 name: concentration of vitamin B9 in material entity def: "The concentration of vitamin B9 when measured in some material entity." [] synonym: "material entity vitamin B9 concentration" EXACT [] is_a: CDNO:0200182 ! concentration of B vitamin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200533 name: concentration of tetrahydrofolate in material entity def: "The concentration of tetrahydrofolate when measured in some material entity." [] synonym: "material entity tetrahydrofolate concentration" EXACT [] xref: INFOODs: FOLH4 is_a: CDNO:0200532 ! concentration of vitamin B9 in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200535 name: concentration of all-trans-retinol in material entity def: "The concentration of all-trans-retinol when measured in some material entity." [] synonym: "material entity all-trans-retinol concentration" EXACT [] is_a: CDNO:0200195 ! concentration of vitamin A in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200536 name: concentration of D3 vitamins in material entity def: "The concentration of D3 vitamins when measured in some material entity." [] synonym: "material entity D3 vitamins concentration" EXACT [] xref: USDA_NDB: 1112 is_a: CDNO:0200201 ! concentration of vitamin D in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200538 name: concentration of vitamin D2 in material entity def: "The concentration of vitamin D2 when measured in some material entity." [] synonym: "material entity vitamin D2 concentration" EXACT [] is_a: CDNO:0200201 ! concentration of vitamin D in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200541 name: concentration of menadione in material entity def: "The concentration of menadione when measured in some material entity." [] synonym: "material entity menadione concentration" EXACT [] is_a: CDNO:0200214 ! concentration of vitamin K in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200542 name: concentration of menaquinone in material entity def: "The concentration of menaquinone when measured in some material entity." [] synonym: "material entity menaquinone concentration" EXACT [] xref: INFOODs: MK4 xref: INFOODs: MK5 xref: INFOODs: MK6 xref: INFOODs: MK7 xref: INFOODs: MK8 xref: INFOODs: MK9 xref: USDA_NDB: 1183 is_a: CDNO:0200214 ! concentration of vitamin K in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200543 name: concentration of phylloquinone in material entity def: "The concentration of phylloquinone when measured in some material entity." [] synonym: "material entity phylloquinone concentration" EXACT [] xref: USDA_NDB: 1185 is_a: CDNO:0200214 ! concentration of vitamin K in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:10022 name: deoxynivalenol namespace: chebi_ontology def: "A trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination." [] subset: 3_STAR synonym: "3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one" EXACT IUPAC_NAME [IUPAC] synonym: "3alpha,7alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one" RELATED [ChemIDplus] synonym: "4-Deoxynivalenol" RELATED [ChemIDplus] synonym: "4-Desoxynivalenol" RELATED [ChemIDplus] synonym: "Dehydronivalenol" RELATED [ChemIDplus] synonym: "Desoxynivalenol" RELATED [ChemIDplus] synonym: "DON" RELATED [KEGG_COMPOUND] synonym: "Vomitoxin" RELATED [KEGG_COMPOUND] xref: CAS:51481-10-8 {source="ChemIDplus"} xref: CAS:51481-10-8 {source="KEGG COMPOUND"} xref: Chemspider:36584 xref: KEGG:C09747 xref: KNApSAcK:C00003201 xref: LIPID_MAPS_instance:LMPR0103180002 {source="LIPID MAPS"} xref: PMID:28780485 {source="Europe PMC"} xref: PMID:30284112 {source="Europe PMC"} xref: PMID:30714884 {source="Europe PMC"} xref: PMID:30760085 {source="Europe PMC"} xref: PMID:30802751 {source="Europe PMC"} xref: PMID:30806951 {source="Europe PMC"} xref: PMID:30841652 {source="Europe PMC"} xref: PMID:31394401 {source="Europe PMC"} xref: PMID:31817218 {source="Europe PMC"} xref: PMID:31867960 {source="Europe PMC"} xref: PMID:31960350 {source="Europe PMC"} xref: PMID:32218143 {source="Europe PMC"} xref: PMID:32260237 {source="Europe PMC"} xref: PMID:32560237 {source="Europe PMC"} xref: PMID:32745571 {source="Europe PMC"} xref: PMID:32805342 {source="Europe PMC"} xref: PMID:32851525 {source="Europe PMC"} xref: PMID:32880717 {source="Europe PMC"} xref: PMID:32930227 {source="Europe PMC"} xref: Wikipedia:Vomitoxin is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:2468 ! secondary alpha-hydroxy ketone is_a: CHEBI:27136 ! triol is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:51689 ! enone is_a: CHEBI:55517 ! trichothecene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H20O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LINOMUASTDIRTM-QGRHZQQGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.319" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.12599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1" xsd:string [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 {source="Beilstein"} xref: CAS:85721-33-1 {source="ChemIDplus"} xref: CAS:85721-33-1 {source="KEGG COMPOUND"} xref: Drug_Central:659 {source="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 {source="ChEMBL"} xref: PMID:10737746 {source="ChEMBL"} xref: Reaxys:3568352 {source="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 {source="Beilstein"} xref: CAS:70458-96-7 {source="ChemIDplus"} xref: CAS:70458-96-7 {source="KEGG COMPOUND"} xref: Drug_Central:1967 {source="DrugCentral"} xref: DrugBank:DB01059 xref: Gmelin:1576626 {source="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 {source="Europe PMC"} xref: PMID:3908074 {source="Europe PMC"} xref: PMID:6211142 {source="Europe PMC"} xref: PMID:6224685 {source="Europe PMC"} xref: PMID:6234465 {source="Europe PMC"} xref: PMID:6454381 {source="Europe PMC"} xref: PMID:6461606 {source="Europe PMC"} xref: Reaxys:567897 {source="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:10033 name: warfarin namespace: chebi_ontology def: "A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice." [] subset: 3_STAR synonym: "(+/-)-Warfarin" RELATED [NIST_Chemistry_WebBook] synonym: "(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine" RELATED [ChemIDplus] synonym: "(RS)-Warfarin" RELATED [NIST_Chemistry_WebBook] synonym: "1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone" RELATED [ChemIDplus] synonym: "2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-" RELATED [ChemIDplus] synonym: "3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus] synonym: "3-(Acetonylbenzyl)-4-hydroxycoumarin" RELATED [NIST_Chemistry_WebBook] synonym: "3-(Alpha-acetonylbenzyl)-4-hydroxycoumarin" RELATED [NIST_Chemistry_WebBook] synonym: "3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin" RELATED [ChemIDplus] synonym: "3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin" RELATED [ChemIDplus] synonym: "4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin" RELATED [ChemIDplus] synonym: "4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin" RELATED [ChEBI] synonym: "Coumafene" RELATED [ChemIDplus] synonym: "DL-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin" RELATED [NIST_Chemistry_WebBook] synonym: "DL-warfarin" RELATED [ChEBI] synonym: "rac-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "rac-warfarin" RELATED [ChEBI] synonym: "racemic warfarin" RELATED [ChEBI] synonym: "Warf 10" RELATED BRAND_NAME [DrugBank] synonym: "warfarin" RELATED INN [ChemIDplus] synonym: "warfarina" RELATED INN [ChemIDplus] synonym: "warfarine" RELATED INN [ChemIDplus] synonym: "warfarinum" RELATED INN [ChemIDplus] synonym: "Zoocoumarin" RELATED [ChemIDplus] xref: Beilstein:1293536 {source="Beilstein"} xref: CAS:81-81-2 {source="KEGG COMPOUND"} xref: CAS:81-81-2 {source="ChemIDplus"} xref: CAS:81-81-2 {source="NIST Chemistry WebBook"} xref: DrugBank:DB00682 xref: HMDB:HMDB0001935 xref: KEGG:C01541 xref: KEGG:D08682 xref: Patent:US2427578 xref: Patent:US2765321 xref: Patent:US2777859 xref: Patent:US3239529 xref: PMID:13358873 {source="Europe PMC"} xref: PMID:15578879 {source="Europe PMC"} xref: PMID:18294321 {source="Europe PMC"} xref: PMID:19294412 {source="Europe PMC"} xref: PMID:24478171 {source="Europe PMC"} xref: PMID:24973057 {source="Europe PMC"} xref: PMID:25022924 {source="Europe PMC"} xref: PMID:25023204 {source="Europe PMC"} xref: PMID:25393417 {source="Europe PMC"} xref: PMID:25466603 {source="Europe PMC"} xref: PMID:25534862 {source="Europe PMC"} xref: PMID:25537751 {source="Europe PMC"} xref: PMID:25555316 {source="Europe PMC"} xref: PMID:25683623 {source="Europe PMC"} xref: PMID:25757926 {source="Europe PMC"} xref: PMID:25823787 {source="Europe PMC"} xref: PMID:25828628 {source="Europe PMC"} xref: PMID:25830869 {source="Europe PMC"} xref: PMID:25842804 {source="Europe PMC"} xref: PMID:25845131 {source="Europe PMC"} xref: PMID:25986145 {source="Europe PMC"} xref: PMID:26114209 {source="Europe PMC"} xref: PMID:26142522 {source="Europe PMC"} xref: PMID:26142525 {source="Europe PMC"} xref: PMID:26203765 {source="Europe PMC"} xref: PMID:26238769 {source="Europe PMC"} xref: Reaxys:1293536 {source="Reaxys"} xref: Wikipedia:Warfarin is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:87737 ! (R)-warfarin relationship: has_part CHEBI:87738 ! (S)-warfarin relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50390 ! EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor relationship: has_role CHEBI:55347 ! vitamin K antagonist relationship: is_conjugate_acid_of CHEBI:50393 ! warfarin(1-) [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 {source="Beilstein"} xref: CAS:146939-27-7 {source="ChemIDplus"} xref: CAS:146939-27-7 {source="DrugBank"} xref: CAS:146939-27-7 {source="KEGG DRUG"} xref: Drug_Central:2865 {source="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 {source="Beilstein"} xref: CAS:42399-41-7 {source="ChemIDplus"} xref: CAS:42399-41-7 {source="NIST Chemistry WebBook"} xref: CAS:42399-41-7 {source="KEGG COMPOUND"} xref: Drug_Central:897 {source="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 {source="Europe PMC"} xref: PMID:16651034 {source="Europe PMC"} xref: PMID:19167257 {source="Europe PMC"} xref: PMID:23687551 {source="Europe PMC"} xref: PMID:24261918 {source="Europe PMC"} xref: PMID:25122162 {source="Europe PMC"} xref: PMID:8369596 {source="Europe PMC"} xref: Reaxys:3573079 {source="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 {source="Beilstein"} xref: CAS:76-75-5 {source="ChemIDplus"} xref: CAS:76-75-5 {source="KEGG COMPOUND"} xref: Drug_Central:2633 {source="DrugCentral"} xref: DrugBank:DB00599 xref: KEGG:C07521 xref: PMID:10666006 {source="Europe PMC"} xref: PMID:10841799 {source="ChEMBL"} xref: PMID:15857133 {source="ChEMBL"} xref: PMID:16166909 {source="Europe PMC"} xref: PMID:16897573 {source="Europe PMC"} xref: PMID:18484074 {source="Europe PMC"} xref: PMID:20488867 {source="Europe PMC"} xref: PMID:2215478 {source="Europe PMC"} xref: PMID:23305916 {source="Europe PMC"} xref: PMID:23422796 {source="Europe PMC"} xref: PMID:23490495 {source="Europe PMC"} xref: PMID:23542731 {source="Europe PMC"} xref: PMID:23644730 {source="Europe PMC"} xref: PMID:23879844 {source="Europe PMC"} xref: PMID:3654008 {source="Europe PMC"} xref: PMID:6864729 {source="ChEMBL"} xref: PMID:9171876 {source="ChEMBL"} xref: PMID:9699097 {source="Europe PMC"} xref: Reaxys:209361 {source="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 {source="Beilstein"} xref: CAS:57-68-1 {source="ChemIDplus"} xref: CAS:57-68-1 {source="NIST Chemistry WebBook"} xref: CAS:57-68-1 {source="KEGG COMPOUND"} xref: Drug_Central:2502 {source="DrugCentral"} xref: DrugBank:DB01582 xref: Gmelin:1009759 {source="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 {source="Europe PMC"} xref: PMID:14552772 {source="ChEMBL"} xref: PMID:15603963 {source="ChEMBL"} xref: PMID:17311370 {source="ChEMBL"} xref: PMID:17596632 {source="Europe PMC"} xref: PMID:20028131 {source="Europe PMC"} xref: PMID:22903812 {source="Europe PMC"} xref: PMID:23218311 {source="Europe PMC"} xref: PMID:23384282 {source="Europe PMC"} xref: PMID:23434485 {source="Europe PMC"} xref: PMID:23454458 {source="Europe PMC"} xref: PMID:23562141 {source="Europe PMC"} xref: PMID:23636590 {source="Europe PMC"} xref: PMID:23673752 {source="Europe PMC"} xref: PMID:23673946 {source="Europe PMC"} xref: PMID:23704574 {source="Europe PMC"} xref: PMID:6864729 {source="ChEMBL"} xref: PMID:7021831 {source="ChEMBL"} xref: PMID:7328159 {source="Europe PMC"} xref: PMID:8199304 {source="Europe PMC"} xref: PMID:9886437 {source="Europe PMC"} xref: Reaxys:261304 {source="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: "1-naphthol" EXACT [UniProt] 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 {source="Beilstein"} xref: CAS:90-15-3 {source="KEGG COMPOUND"} xref: CAS:90-15-3 {source="ChemIDplus"} xref: CAS:90-15-3 {source="NIST Chemistry WebBook"} xref: Gmelin:69192 {source="Gmelin"} xref: HMDB:HMDB0012138 xref: KEGG:C11714 xref: MetaCyc:NAPHTHOL xref: PDBeChem:1NP xref: PMID:16721410 {source="Europe PMC"} xref: PMID:18966375 {source="Europe PMC"} xref: PMID:22740618 {source="Europe PMC"} xref: Reaxys:1817321 {source="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-Naftol" RELATED [ChemIDplus] synonym: "2-naftolo" RELATED [ChemIDplus] synonym: "2-naphthalenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Naphthol" EXACT [KEGG_COMPOUND] synonym: "2-naphthol" EXACT [UniProt] synonym: "2-naphtol" RELATED [ChemIDplus] synonym: "Antioxygene BN" RELATED BRAND_NAME [HMDB] synonym: "Azogen Developer A" RELATED BRAND_NAME [HMDB] synonym: "beta-hydroxynaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "beta-hydroxynaphthalene" RELATED [ChemIDplus] synonym: "beta-Naftol" RELATED [ChemIDplus] synonym: "beta-naftolo" RELATED [ChemIDplus] synonym: "beta-Naphthol" RELATED [KEGG_COMPOUND] synonym: "beta-naphthol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-naphthyl alcohol" RELATED [ChemIDplus] synonym: "beta-naphthyl hydroxide" RELATED [ChemIDplus] synonym: "beta-Naphtol" RELATED [ChemIDplus] synonym: "C.I. Azoic Coupling Component 1" RELATED BRAND_NAME [ChemIDplus] synonym: "C.I. Developer 5" RELATED BRAND_NAME [ChemIDplus] synonym: "Developer A" RELATED BRAND_NAME [ChemIDplus] synonym: "Developer AMS" RELATED BRAND_NAME [ChemIDplus] synonym: "Developer BN" RELATED BRAND_NAME [ChemIDplus] synonym: "Isonaphthol" RELATED [ChemIDplus] synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:742134 {source="Beilstein"} xref: CAS:135-19-3 {source="NIST Chemistry WebBook"} xref: CAS:135-19-3 {source="ChemIDplus"} xref: CAS:135-19-3 {source="KEGG COMPOUND"} xref: Drug_Central:3370 {source="DrugCentral"} xref: FooDB:FDB000877 xref: Gmelin:27395 {source="Gmelin"} xref: HMDB:HMDB0012322 xref: KEGG:C11713 xref: MetaCyc:CPD-8131 xref: PDBeChem:03V xref: PMID:13386410 {source="Europe PMC"} xref: PMID:14751800 {source="Europe PMC"} xref: PMID:18515997 {source="Europe PMC"} xref: PMID:18856458 {source="Europe PMC"} xref: PMID:20260560 {source="Europe PMC"} xref: PMID:22069470 {source="Europe PMC"} xref: PMID:22740618 {source="Europe PMC"} xref: PMID:23344974 {source="Europe PMC"} xref: PMID:29987264 {source="Europe PMC"} xref: PMID:30572877 {source="Europe PMC"} xref: PMID:30828382 {source="Europe PMC"} xref: PMID:32206945 {source="Europe PMC"} xref: PMID:33862438 {source="Europe PMC"} xref: PMID:34033865 {source="Europe PMC"} xref: Reaxys:742134 {source="Reaxys"} xref: Wikipedia:2-Naphthol is_a: CHEBI:35682 ! naphthol relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWAZRIHNYRIHIV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC2=CC=CC=C2C=C1" xsd:string [Term] id: CHEBI:10545 name: electron namespace: chebi_ontology def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] subset: 3_STAR synonym: "beta" RELATED [IUPAC] synonym: "beta(-)" RELATED [ChEBI] synonym: "beta-particle" RELATED [IUPAC] synonym: "e" RELATED [IUPAC] synonym: "e(-)" RELATED [UniProt] synonym: "e-" RELATED [KEGG_COMPOUND] synonym: "electron" EXACT [KEGG_COMPOUND] synonym: "electron" EXACT IUPAC_NAME [IUPAC] synonym: "electron" EXACT [ChEBI] synonym: "Elektron" RELATED [ChEBI] synonym: "negatron" RELATED [IUPAC] xref: KEGG:C05359 xref: PMID:21614077 "Europe PMC" xref: PMID:21614077 {source="Europe PMC"} xref: Wikipedia:Electron is_a: CHEBI:36338 ! lepton property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.000548579903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.0" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:6640-24-0 {source="ChemIDplus"} xref: CAS:6640-24-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0061008 xref: KEGG:C11738 xref: LINCS:LSM-25627 xref: PMID:11311791 {source="Europe PMC"} xref: PMID:18621591 {source="Europe PMC"} xref: PMID:23768699 {source="Europe PMC"} xref: PMID:24062697 {source="Europe PMC"} xref: PMID:6827905 {source="Europe PMC"} xref: Reaxys:8409 {source="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 {source="Beilstein"} xref: CAS:99-04-7 {source="ChemIDplus"} xref: CAS:99-04-7 {source="KEGG COMPOUND"} xref: KEGG:C07211 xref: MetaCyc:CPD-8775 xref: PMID:11339298 {source="Europe PMC"} xref: PMID:11470206 {source="Europe PMC"} xref: PMID:22251573 {source="Europe PMC"} xref: PMID:22451532 {source="Europe PMC"} xref: PMID:2489427 {source="Europe PMC"} xref: Reaxys:970526 {source="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 {source="Europe PMC"} xref: PMID:16660004 {source="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 {source="Beilstein"} xref: CAS:488-59-5 {source="ChemIDplus"} xref: CAS:488-59-5 {source="NIST Chemistry WebBook"} xref: CAS:488-59-5 {source="KEGG COMPOUND"} xref: Gmelin:561300 {source="Gmelin"} xref: KEGG:C06153 xref: PMID:24352657 {source="Europe PMC"} xref: Reaxys:2206312 {source="Reaxys"} is_a: CHEBI:24848 ! inositol relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-CDRYSYESSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:364-62-5 {source="KEGG DRUG"} xref: Drug_Central:1782 {source="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 {source="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:113451 name: sodium ascorbate namespace: chebi_ontology def: "An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): antioxidant. subset: 3_STAR synonym: "ascorbate de sodium" RELATED INN [ChemIDplus] synonym: "ascorbic acid sodium salt" RELATED [ChemIDplus] synonym: "L-ascorbic acid sodium salt" RELATED [ChemIDplus] synonym: "L-ascorbic acid, monosodium salt" RELATED [ChemIDplus] synonym: "monosodium L-ascorbate" RELATED [ChemIDplus] synonym: "natrii ascorbas" RELATED INN [ChemIDplus] synonym: "sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC] synonym: "sodium ascorbate" RELATED INN [KEGG_DRUG] synonym: "sodium L-ascorbate" RELATED [ChEBI] synonym: "vitamin C sodium" RELATED [ChemIDplus] synonym: "vitamin C, sodium salt" RELATED [ChemIDplus] xref: CAS:134-03-2 {source="KEGG DRUG"} xref: CAS:134-03-2 {source="ChemIDplus"} xref: Chemspider:16736174 xref: Codex:\:301 xref: DrugBank:DB14482 xref: Europe:\:301 xref: FooDB:FDB001226 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3244 xref: KEGG:D05853 xref: PMID:26386330 {source="Europe PMC"} xref: PMID:26755225 {source="Europe PMC"} xref: PMID:26818978 {source="Europe PMC"} xref: PMID:27011749 {source="Europe PMC"} xref: PMID:29669302 {source="Europe PMC"} xref: PMID:30352326 {source="Europe PMC"} xref: PMID:30902302 {source="Europe PMC"} xref: PMID:32172678 {source="Europe PMC"} xref: PMID:33474574 {source="Europe PMC"} xref: PMID:33573953 {source="Europe PMC"} xref: PMID:34151070 {source="Europe PMC"} xref: Reaxys:5465157 {source="Reaxys"} xref: Wikipedia:Sodium_ascorbate is_a: CHEBI:176783 ! vitamin C is_a: CHEBI:38700 ! organic sodium salt is_a: FOODON:03412972 ! food additive relationship: has_part CHEBI:38290 ! L-ascorbate relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:63247 ! reducing agent relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77962 ! food antioxidant relationship: has_role CHEBI:83056 ! Daphnia magna metabolite property_value: hasSynonym "sodium l-ascorbate" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NaO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PPASLZSBLFJQEF-RXSVEWSESA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.01403" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].O1C(=O)C(O)=C([O-])[C@]1([C@H](CO)O)[H]" xsd:string property_value: IAO:0000118 "sodium ascorbate" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:934-34-9 {source="NIST Chemistry WebBook"} xref: CAS:934-34-9 {source="ChemIDplus"} xref: PMID:15750776 {source="Europe PMC"} xref: PMID:18568896 {source="Europe PMC"} xref: PMID:23224221 {source="Europe PMC"} xref: PMID:9544213 {source="ChEMBL"} xref: Reaxys:742522 {source="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 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group." [] subset: 3_STAR synonym: "1,1-dimethyl-3-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus] synonym: "1-(3,4-dichlorophenyl)-3,3-dimethylurea" RELATED [ChemIDplus] synonym: "1-(3,4-dichlorophenyl)-3,3-dimethyluree" RELATED [ChemIDplus] synonym: "3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff" RELATED [ChemIDplus] synonym: "3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea" RELATED [ChEMBL] synonym: "3-(3,4-dichlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC] synonym: "DCMU" RELATED [ChEBI] synonym: "diuron" EXACT [UniProt] synonym: "N'-(3,4-dichlorophenyl)-N,N-dimethylurea" RELATED [ChemIDplus] synonym: "N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus] synonym: "N-(3,4-dichlorophenyl)-N',N'-dimethylurea" RELATED [ChemIDplus] xref: CAS:330-54-1 {source="NIST Chemistry WebBook"} xref: CAS:330-54-1 {source="ChemIDplus"} xref: CAS:330-54-1 {source="KEGG COMPOUND"} xref: KEGG:C18428 xref: LINCS:LSM-25609 xref: MetaCyc:CPD-16775 xref: Patent:CN103120180 xref: Patent:CN103125511 xref: Patent:US2768971 xref: Pesticides:diuron {source="Alan Wood's Pesticides"} xref: PMID:10866370 {source="ChEMBL"} xref: PMID:17142046 {source="ChEMBL"} xref: PMID:17449247 {source="ChEMBL"} xref: PMID:23081760 {source="Europe PMC"} xref: PMID:33400299 {source="Europe PMC"} xref: PPDB:260 xref: Reaxys:2215168 {source="Reaxys"} xref: Wikipedia:Diuron is_a: CHEBI:157693 ! 3-(3,4-substituted-phenyl)-1,1-dimethylurea is_a: CHEBI:23697 ! dichlorobenzene relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:26089 ! photosystem-II inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10Cl2N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMTQQYYKAHVGBJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "233.09500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.01702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1" xsd:string [Term] id: CHEBI: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 {source="KEGG DRUG"} xref: CAS:437-38-7 {source="ChemIDplus"} xref: Drug_Central:1164 {source="DrugCentral"} xref: DrugBank:DB00813 xref: KEGG:D00320 xref: Patent:FR1344366 xref: Patent:US3164600 xref: PMID:10669565 {source="ChEMBL"} xref: PMID:10987438 {source="ChEMBL"} xref: PMID:11585443 {source="ChEMBL"} xref: PMID:14698188 {source="ChEMBL"} xref: PMID:16621415 {source="Europe PMC"} xref: PMID:18462178 {source="Europe PMC"} xref: PMID:18728103 {source="Europe PMC"} xref: PMID:30176422 {source="Europe PMC"} xref: PMID:30305277 {source="Europe PMC"} xref: Reaxys:494484 {source="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 {source="Beilstein"} xref: CAS:83015-26-3 {source="ChemIDplus"} xref: CAS:83015-26-3 {source="KEGG DRUG"} xref: Drug_Central:256 {source="DrugCentral"} xref: DrugBank:DB00289 xref: HMDB:HMDB0014434 xref: KEGG:D07473 xref: LINCS:LSM-2452 xref: PMID:15338851 {source="Europe PMC"} xref: PMID:23048018 {source="Europe PMC"} xref: Reaxys:4318684 {source="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: "Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication." [] subset: 3_STAR synonym: "vitamin A vitamer" RELATED [ChEBI] synonym: "vitamin A vitamers" RELATED [ChEBI] synonym: "vitamin-A" RELATED [ChEBI] synonym: "vitamins A" RELATED [ChEBI] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3750 xref: MetaCyc:Vitamin-A xref: Wikipedia:Vitamin_A is_a: CDNO:0000014 ! vitamin (molecular entity) is_a: CHEBI:26537 ! retinoid is_a: FOODON:03413751 ! food supplements, vitamin substances (ec) relationship: has_role CHEBI:24020 ! fat-soluble vitamin (role) relationship: has_role CHEBI:25212 ! metabolite property_value: IAO:0000118 "vitamin a" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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:131860 name: octadecanoid anion namespace: chebi_ontology def: "An unsaturated fatty acid anion obtained by the deprotonation of the carboxy group of any octadecanoid." [] subset: 3_STAR synonym: "anionic octadecanoid" RELATED [ChEBI] synonym: "anionic octadecanoids" RELATED [ChEBI] synonym: "octadecanoid anions" RELATED [ChEBI] is_a: CHEBI:2580 ! unsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:36326 ! octadecanoid [Term] id: CHEBI:131862 name: HPODE(1-) namespace: chebi_ontology def: "An octadecanoid anion anion obtained by the deprotonation of the carboxy group of any hydroperoxyoctadecadienoic acid." [] subset: 3_STAR synonym: "HPODE anion" RELATED [ChEBI] synonym: "HPODE anions" RELATED [ChEBI] synonym: "hydroperoxyoctadecadienoate" RELATED [ChEBI] synonym: "hydroperoxyoctadecadienoates" RELATED [SUBMITTER] is_a: CHEBI:131860 ! octadecanoid anion is_a: CHEBI:134019 ! hydroperoxy polyunsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:36329 ! HPODE [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 {source="Europe PMC"} xref: AGR:IND21983041 {source="Europe PMC"} xref: AGR:IND21984069 {source="Europe PMC"} xref: AGR:IND23256565 {source="Europe PMC"} xref: AGR:IND44616493 {source="Europe PMC"} xref: AGR:IND88022327 {source="Europe PMC"} xref: AGR:IND89001613 {source="Europe PMC"} xref: AGR:IND91008589 {source="Europe PMC"} xref: CAS:79277-67-1 {source="Alan Wood's Pesticides"} xref: CAS:79277-67-1 {source="ChemIDplus"} xref: Pesticides:thifensulfuron {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 name: 1,4-napthoquinone 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:132153 name: hyaluronate namespace: chebi_ontology def: "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "hyaluronan" RELATED [UniProt] synonym: "hyaluronate polyanion" RELATED [ChEBI] is_a: CHEBI:61469 ! polyanionic polymer is_a: CHEBI:63551 ! carbohydrate acid derivative anion relationship: is_conjugate_base_of CHEBI:16336 ! hyaluronic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C14H20NO11)n.H2O" xsd:string [Term] id: CHEBI:132155 name: hydroxynaphthoquinone namespace: chebi_ontology def: "Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxynaphthoquinones" RELATED [ChEBI] xref: Wikipedia:Hydroxynaphthoquinone is_a: CHEBI:132130 ! hydroxyquinone is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:132157 name: hydroxy-1,4-naphthoquinone namespace: chebi_ontology def: "Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy-1,4-naphthoquinones" RELATED [ChEBI] is_a: CHEBI:132142 ! 1,4-naphthoquinones is_a: CHEBI:132155 ! hydroxynaphthoquinone [Term] id: CHEBI: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 groups 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 {source="ChemIDplus"} xref: Patent:WO2011093371 xref: PMID:16433328 {source="Europe PMC"} xref: PMID:17917760 {source="Europe PMC"} xref: PMID:19059455 {source="Europe PMC"} xref: PMID:19429410 {source="Europe PMC"} xref: PMID:20451658 {source="Europe PMC"} xref: PMID:23441933 {source="Europe PMC"} xref: PMID:24238775 {source="Europe PMC"} xref: PMID:25268321 {source="Europe PMC"} xref: PMID:26360456 {source="Europe PMC"} xref: PMID:26610298 {source="Europe PMC"} xref: PMID:26780052 {source="Europe PMC"} xref: PMID:26889942 {source="Europe PMC"} xref: Reaxys:1813588 {source="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 {source="ChemIDplus"} xref: PMID:20471065 {source="Europe PMC"} xref: PMID:21346631 {source="Europe PMC"} xref: Reaxys:1813793 {source="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 {source="Europe PMC"} xref: PMID:23968552 {source="Europe PMC"} xref: PMID:24273122 {source="Europe PMC"} xref: PMID:6205897 {source="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 {source="Beilstein"} xref: CAS:144-83-2 {source="ChemIDplus"} xref: CAS:144-83-2 {source="KEGG DRUG"} xref: CAS:144-83-2 {source="DrugBank"} xref: Drug_Central:2524 {source="DrugCentral"} xref: DrugBank:DB00891 xref: Gmelin:219135 {source="Gmelin"} xref: HMDB:HMDB0015028 xref: KEGG:D02434 xref: LINCS:LSM-5531 xref: Patent:GB512145 xref: Patent:US2275354 xref: PMID:11431418 {source="Europe PMC"} xref: PMID:17964793 {source="ChEMBL"} xref: PMID:6136612 {source="ChEMBL"} xref: PMID:6993682 {source="ChEMBL"} xref: PMID:7021831 {source="ChEMBL"} xref: Reaxys:222065 {source="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 {source="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 {source="ChemIDplus"} xref: PMID:1851447 {source="Europe PMC"} xref: PMID:22391056 {source="Europe PMC"} xref: PMID:4601956 {source="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 {source="Europe PMC"} xref: CAS:79241-46-6 {source="Alan Wood's Pesticides"} xref: CAS:79241-46-6 {source="ChemIDplus"} xref: Pesticides:fluazifop-p-butyl {source="Alan Wood's Pesticides"} xref: PMID:21487707 {source="Europe PMC"} xref: PMID:23387923 {source="Europe PMC"} xref: PMID:25149239 {source="Europe PMC"} xref: PMID:26147883 {source="Europe PMC"} xref: PMID:26628016 {source="Europe PMC"} xref: PMID:26735732 {source="Europe PMC"} xref: PMID:27157530 {source="Europe PMC"} xref: PMID:27378613 {source="Europe PMC"} xref: PPDB:324 xref: Reaxys:8346184 {source="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 {source="Europe PMC"} xref: PMID:26735732 {source="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 {source="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 {source="Europe PMC"} xref: PMID:17805609 {source="Europe PMC"} xref: PMID:4531008 {source="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:133673 name: glyphosate(1-) namespace: chebi_ontology def: "An organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.)." [] subset: 3_STAR synonym: "glyphosate" RELATED [UniProt] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_acid_of CHEBI:67052 ! glyphosate(2-) relationship: is_conjugate_base_of CHEBI:27744 ! glyphosate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO5P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDDAORKBJWWYJS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.065" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.00673" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C([O-])C[NH2+]CP(=O)(O)[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 {source="SUBMITTER"} xref: PMID:1710166 {source="Europe PMC"} xref: PMID:26506056 {source="Europe PMC"} xref: PMID:7762004 {source="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:134019 name: hydroperoxy polyunsaturated fatty acid anion namespace: chebi_ontology def: "Any polyunsaturated fatty acid anion carrying one or more hydroperoxy substituents." [] subset: 3_STAR synonym: "a hydroperoxy polyunsaturated fatty acid" RELATED [UniProt] synonym: "hydroperoxy polyunsaturated fatty acid anions" RELATED [ChEBI] synonym: "hydroperoxy-polyunsaturated fatty acid anion" RELATED [ChEBI] synonym: "hydroperoxy-polyunsaturated fatty acid anions" RELATED [ChEBI] is_a: CHEBI:64012 ! hydroperoxy fatty acid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:189832 ! hydroperoxy polyunsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.016" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.98748" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*(C([O-])=O)OO" 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 {source="NIST Chemistry WebBook"} xref: CAS:290-67-5 {source="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:17792 ! 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 {source="Europe PMC"} xref: PMID:25754105 {source="Europe PMC"} xref: PMID:27043380 {source="Europe PMC"} xref: PMID:27555483 {source="Europe PMC"} xref: PMID:27776226 {source="Europe PMC"} xref: PMID:27776233 {source="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 {source="NIST Chemistry WebBook"} xref: CAS:59080-40-9 {source="ChemIDplus"} xref: PMID:15099731 {source="Europe PMC"} xref: PMID:18255122 {source="Europe PMC"} xref: PMID:19034893 {source="Europe PMC"} xref: PMID:23721586 {source="Europe PMC"} xref: PMID:27474862 {source="Europe PMC"} xref: PMID:27521000 {source="Europe PMC"} xref: Reaxys:1991358 {source="Reaxys"} is_a: CHEBI:134049 ! polybromobiphenyl is_a: CHEBI:172368 ! brominated 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:134063 name: 1,2,5,6,9,10-hexabromocyclododecane namespace: chebi_ontology def: "A bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10." [] subset: 3_STAR synonym: "1,2,5,6,9,10-hexabromocyclododecane" EXACT IUPAC_NAME [IUPAC] synonym: "Cyclododecane, 1,2,5,6,9,10-hexabromo-" RELATED [SUBMITTER] synonym: "HBCD" RELATED [SUBMITTER] synonym: "Hexabromocyclododecane" RELATED [SUBMITTER] xref: CAS:3194-55-6 {source="ChemIDplus"} xref: PMID:26184837 {source="Europe PMC"} xref: PMID:26629593 {source="Europe PMC"} xref: PMID:26633745 {source="Europe PMC"} xref: PMID:26718265 {source="Europe PMC"} xref: PMID:26739916 {source="Europe PMC"} xref: PMID:26786581 {source="Europe PMC"} xref: PMID:26810304 {source="Europe PMC"} xref: PMID:26824278 {source="Europe PMC"} xref: PMID:26876804 {source="Europe PMC"} xref: PMID:26924755 {source="Europe PMC"} xref: PMID:26929994 {source="Europe PMC"} xref: PMID:27262547 {source="Europe PMC"} xref: PMID:27401979 {source="Europe PMC"} xref: PMID:27414104 {source="Europe PMC"} xref: PMID:27434255 {source="Europe PMC"} xref: PMID:27494656 {source="Europe PMC"} xref: PMID:27542735 {source="Europe PMC"} xref: PMID:27579339 {source="Europe PMC"} xref: PMID:27694046 {source="Europe PMC"} xref: PMID:27717803 {source="Europe PMC"} xref: PMID:27741390 {source="Europe PMC"} xref: PMID:27745666 {source="Europe PMC"} xref: PMID:27814246 {source="Europe PMC"} xref: PMID:27830419 {source="Europe PMC"} xref: PMID:27915102 {source="Europe PMC"} xref: Reaxys:1911324 {source="Reaxys"} xref: Wikipedia:Hexabromocyclododecane is_a: CHEBI:172368 ! brominated flame retardant is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:22929 ! bromoalkane relationship: has_role CHEBI:35703 ! xenobiotic 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 "C12H18Br6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DEIGXXQKDWULML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "641.693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "635.65088" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CC(C(CCC(C(CCC(C1Br)Br)Br)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 {source="Europe PMC"} xref: AGR:IND92025878 {source="Europe PMC"} xref: CAS:39895-81-3 {source="ChemIDplus"} xref: HMDB:HMDB0032683 xref: PMID:1580419 {source="Europe PMC"} xref: PMID:16746711 {source="Europe PMC"} xref: PMID:2363511 {source="Europe PMC"} xref: PMID:27277209 {source="Europe PMC"} xref: PMID:2953397 {source="Europe PMC"} xref: PMID:3288685 {source="Europe PMC"} xref: PMID:3349210 {source="Europe PMC"} xref: PMID:3435795 {source="Europe PMC"} xref: PMID:6642710 {source="Europe PMC"} xref: PMID:6719099 {source="Europe PMC"} xref: Reaxys:1736750 {source="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 {source="Europe PMC"} xref: PMID:12850095 {source="Europe PMC"} xref: PMID:15568467 {source="Europe PMC"} xref: PMID:17638602 {source="Europe PMC"} xref: PMID:17904639 {source="Europe PMC"} xref: PMID:19100622 {source="Europe PMC"} xref: PMID:19260376 {source="Europe PMC"} xref: PMID:20100501 {source="Europe PMC"} xref: PMID:20557935 {source="Europe PMC"} xref: PMID:24270005 {source="Europe PMC"} xref: Wikipedia:Polybrominated_diphenyl_ethers is_a: CHEBI:172368 ! brominated flame retardant 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 [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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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:136003 name: levomethadone namespace: chebi_ontology def: "A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine." [] subset: 3_STAR synonym: "(-)-(R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChemIDplus] synonym: "(-)-methadone" RELATED [ChemIDplus] synonym: "(6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "(6R)-methadone" RELATED [ChemIDplus] synonym: "(R)-(-)-methadone" RELATED [ChEBI] synonym: "(R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChemIDplus] synonym: "(R)-methadone" RELATED [ChEBI] synonym: "L-6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChemIDplus] synonym: "l-methadone" RELATED [ChemIDplus] synonym: "levometadona" RELATED INN [WHO_MedNet] synonym: "levomethadone" RELATED INN [WHO_MedNet] synonym: "levomethadonum" RELATED INN [WHO_MedNet] synonym: "R-methadone" RELATED [ChEBI] xref: CAS:125-58-6 {source="ChemIDplus"} xref: Chemspider:20904 xref: Drug_Central:4586 {source="DrugCentral"} xref: DrugBank:DB13515 xref: KEGG:D08121 xref: PMID:20308640 {source="Europe PMC"} xref: PMID:21371149 {source="Europe PMC"} xref: PMID:25669614 {source="Europe PMC"} xref: PMID:27974484 {source="Europe PMC"} xref: PMID:29393208 {source="Europe PMC"} xref: PMID:29902789 {source="Europe PMC"} xref: PMID:31842942 {source="Europe PMC"} xref: PMID:32302325 {source="Europe PMC"} xref: PMID:32586692 {source="Europe PMC"} xref: PMID:32903474 {source="Europe PMC"} xref: PMID:33345336 {source="Europe PMC"} xref: PMID:33423953 {source="Europe PMC"} xref: Reaxys:3213668 {source="Reaxys"} xref: Wikipedia:Levomethadone is_a: CHEBI:167309 ! 6-(dimethylamino)-4,4-diphenylheptan-3-one relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:51177 ! antitussive relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: is_enantiomer_of CHEBI:167308 ! dextromethadone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H27NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "USSIQXCVUWKGNF-QGZVFWFLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "309.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.20926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1" xsd:string [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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Europe PMC"} xref: PMID:26449612 {source="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 {source="Europe PMC"} xref: AGR:IND84086011 {source="Europe PMC"} xref: AGR:IND89021681 {source="Europe PMC"} xref: AGR:IND92003154 {source="Europe PMC"} xref: PMID:16172027 {source="Europe PMC"} xref: PMID:26449612 {source="Europe PMC"} xref: PMID:27414472 {source="Europe PMC"} xref: PMID:27976502 {source="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 {source="Europe PMC"} xref: PMID:12232216 {source="Europe PMC"} xref: PMID:26449612 {source="Europe PMC"} xref: PMID:27280658 {source="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 {source="Beilstein"} xref: CAS:32598-13-3 {source="NIST Chemistry WebBook"} xref: CAS:32598-13-3 {source="ChemIDplus"} xref: CAS:32598-13-3 {source="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 {source="Europe PMC"} xref: Reaxys:9741940 {source="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 {source="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 {source="Beilstein"} xref: HMDB:HMDB0001879 xref: MetaCyc:CPD-524 xref: Reaxys:3906821 {source="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 amino compound; major species at pH 7.3." [] subset: 3_STAR synonym: "a secondary amine" RELATED [UniProt] synonym: "secondary amine(1+)" RELATED [ChEBI] xref: MetaCyc:Secondary-Amines is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:32863 ! secondary amine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2NR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "16.023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "16.01872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[NH+](*)[H]" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:94051-08-8 {source="Alan Wood's Pesticides"} xref: Pesticides:quizalofop-p {source="Alan Wood's Pesticides"} xref: PMID:24964043 {source="Europe PMC"} xref: PMID:26971169 {source="Europe PMC"} xref: PMID:28692891 {source="Europe PMC"} xref: Reaxys:8395822 {source="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:137626 name: EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor namespace: chebi_ontology def: "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of 11beta-hydroxysteroid dehydrogenase (EC 1.1.1.146)." [] subset: 3_STAR synonym: "11beta-hydroxy steroid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxy steroid dehydrogenase inhibitors" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase inhibitors" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase type 1 inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxysteroid dehydrogenase type 1 inhibitors" RELATED [ChEBI] synonym: "11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitor" RELATED [ChEBI] synonym: "11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitors" RELATED [ChEBI] synonym: "beta-hydroxysteroid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "beta-hydroxysteroid dehydrogenase inhibitors" RELATED [ChEBI] synonym: "corticosteroid 11-reductase inhibitor" RELATED [ChEBI] synonym: "corticosteroid 11-reductase inhibitors" RELATED [ChEBI] synonym: "corticosteroid 11beta-dehydrogenase inhibitor" RELATED [ChEBI] synonym: "corticosteroid 11beta-dehydrogenase inhibitors" RELATED [ChEBI] synonym: "dehydrogenase, 11beta-hydroxy steroid inhibitor" RELATED [ChEBI] synonym: "dehydrogenase, 11beta-hydroxy steroid inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.146 inhibitor" RELATED [ChEBI] synonym: "EC 1.1.1.146 inhibitors" RELATED [ChEBI] is_a: CHEBI:76835 ! EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor [Term] id: CHEBI: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 {source="Alan Wood's Pesticides"} xref: CAS:100646-51-3 {source="NIST Chemistry WebBook"} xref: CAS:100646-51-3 {source="ChemIDplus"} xref: Pesticides:derivatives/quizalofop-p-ethyl {source="Alan Wood's Pesticides"} xref: PMID:17090107 {source="Europe PMC"} xref: PMID:17938739 {source="Europe PMC"} xref: PMID:24964043 {source="Europe PMC"} xref: PMID:26139867 {source="Europe PMC"} xref: PMID:26971169 {source="Europe PMC"} xref: PMID:27987479 {source="Europe PMC"} xref: PMID:28027504 {source="Europe PMC"} xref: PMID:28027508 {source="Europe PMC"} xref: PMID:28490371 {source="Europe PMC"} xref: PPDB:583 xref: Reaxys:13263419 {source="Reaxys"} xref: Reaxys:9648298 {source="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 {source="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: "1,3-dichloropropane" EXACT [UniProt] synonym: "CH2ClCH2CH2Cl" RELATED [ChEBI] synonym: "Cl(CH2)3Cl" RELATED [ChEBI] synonym: "ClCH2CH2CH2Cl" RELATED [ChEBI] synonym: "trimethylene dichloride" RELATED [ChemIDplus] xref: AGR:IND23328194 {source="Europe PMC"} xref: CAS:142-28-9 {source="ChemIDplus"} xref: CAS:142-28-9 {source="NIST Chemistry WebBook"} xref: Patent:EP1067105 xref: PMID:14709629 {source="Europe PMC"} xref: PMID:28416262 {source="Europe PMC"} xref: PMID:9008720 {source="Europe PMC"} xref: Reaxys:505960 {source="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 the amino group of any tertiary amino compound." [] subset: 3_STAR synonym: "a tertiary amine" RELATED [UniProt] synonym: "tertiary amine(1+)" RELATED [ChEBI] synonym: "tertiary ammonium ions" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:50996 ! tertiary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH+](*)(*)*" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: PMID:23959216 {source="Europe PMC"} xref: PMID:25463252 {source="Europe PMC"} xref: PMID:26791419 {source="Europe PMC"} xref: PMID:26809479 {source="Europe PMC"} xref: PMID:27836138 {source="Europe PMC"} xref: PMID:28013469 {source="Europe PMC"} xref: PMID:28167443 {source="Europe PMC"} xref: PMID:28293827 {source="Europe PMC"} xref: Reaxys:8410171 {source="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 {source="Europe PMC"} xref: PMID:28356401 {source="Europe PMC"} xref: PMID:28526231 {source="Europe PMC"} xref: Wikipedia:Endocrine_disruptor is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:41318-75-6 {source="NIST Chemistry WebBook"} xref: PMID:22266365 {source="Europe PMC"} xref: PMID:24191540 {source="Europe PMC"} xref: PMID:24191731 {source="Europe PMC"} xref: PMID:26743650 {source="Europe PMC"} xref: PMID:27573363 {source="Europe PMC"} xref: PMID:28293827 {source="Europe PMC"} xref: PMID:28436496 {source="Europe PMC"} xref: PMID:28557710 {source="Europe PMC"} xref: Reaxys:2530803 {source="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 {source="ChemIDplus"} xref: CAS:189084-61-5 {source="NIST Chemistry WebBook"} xref: PMID:24290225 {source="Europe PMC"} xref: PMID:26194239 {source="Europe PMC"} xref: PMID:26942685 {source="Europe PMC"} xref: PMID:28013469 {source="Europe PMC"} xref: PMID:28293827 {source="Europe PMC"} xref: Reaxys:8417297 {source="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 {source="ChemIDplus"} xref: HMDB:HMDB0037516 xref: PMID:18762292 {source="Europe PMC"} xref: PMID:21772022 {source="Europe PMC"} xref: PMID:26785211 {source="Europe PMC"} xref: PMID:26942685 {source="Europe PMC"} xref: PMID:28013469 {source="Europe PMC"} xref: Reaxys:7538430 {source="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 {source="ChemIDplus"} xref: HMDB:HMDB0037516 xref: PMID:16507514 {source="Europe PMC"} xref: PMID:21390402 {source="Europe PMC"} xref: PMID:22884212 {source="Europe PMC"} xref: PMID:23302053 {source="Europe PMC"} xref: PMID:25629761 {source="Europe PMC"} xref: PMID:26906616 {source="Europe PMC"} xref: PMID:27068391 {source="Europe PMC"} xref: PMID:27234317 {source="Europe PMC"} xref: PMID:28395225 {source="Europe PMC"} xref: PMID:28557710 {source="Europe PMC"} xref: Reaxys:8152285 {source="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 {source="ChemIDplus"} xref: PMID:16720684 {source="Europe PMC"} xref: PMID:16786681 {source="Europe PMC"} xref: PMID:17295423 {source="Europe PMC"} xref: PMID:17384769 {source="Europe PMC"} xref: PMID:18007991 {source="Europe PMC"} xref: PMID:20951402 {source="Europe PMC"} xref: PMID:25222623 {source="Europe PMC"} xref: PMID:26053759 {source="Europe PMC"} xref: PMID:27239709 {source="Europe PMC"} xref: PMID:27276029 {source="Europe PMC"} xref: PMID:28092384 {source="Europe PMC"} xref: PMID:28350446 {source="Europe PMC"} xref: Reaxys:1813858 {source="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 {source="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 {source="SUBMITTER"} xref: Pubchem:7251180 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:138880 name: autophagy inducer namespace: chebi_ontology def: "Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell)." [] subset: 3_STAR synonym: "autophagocytosis inducer" RELATED [ChEBI] synonym: "autophagocytosis inducers" RELATED [ChEBI] synonym: "autophagy inducers" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI: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:139120 name: carotenoid beta-end group namespace: chebi_ontology def: "Any carotenoid derivative with an beta-end group" [] subset: 2_STAR synonym: "a carotenoid beta-end derivative" RELATED [UniProt] xref: MetaCyc:Carotenoid-beta-end-group {source="SUBMITTER"} 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 "C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Europe PMC"} xref: PMID:1719412 {source="Europe PMC"} xref: PMID:22543734 {source="Europe PMC"} xref: PMID:7762004 {source="Europe PMC"} xref: PMID:9437534 {source="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 {source="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 {source="Europe PMC"} xref: PMID:21198543 {source="Europe PMC"} xref: PMID:21607648 {source="Europe PMC"} xref: PMID:22308955 {source="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 {source="Beilstein"} xref: CAS:302-11-4 {source="ChemIDplus"} xref: Gmelin:239604 {source="Gmelin"} is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KXDHJXZQYSOELW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.03212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.00910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC([O-])=O" xsd:string [Term] id: CHEBI: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 {source="Europe PMC"} xref: PMID:19908854 {source="Europe PMC"} xref: PMID:20382022 {source="Europe PMC"} xref: PMID:23295224 {source="Europe PMC"} is_a: CHEBI:30879 ! alcohol is_a: CHEBI:52396 ! alpha-oxyketone [Term] id: CHEBI: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 {source="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 {source="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:140503 name: kaolin is_a: CHEBI:48730 ! aluminosilicate mineral is_a: CHEBI:60004 ! mixture [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:140949 name: fatty acid 18:2 namespace: chebi_ontology subset: 2_STAR synonym: "FA 18:2" RELATED [ChEBI] synonym: "FA(18:2)" RELATED [ChEBI] is_a: CHEBI:35366 ! fatty acid 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/mass "280.452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string [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 {source="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: "A member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3" [] subset: 3_STAR synonym: "3,6-dichloro-2-methoxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "3,6-dichloro-2-methoxybenzoate" EXACT [UniProt] synonym: "dicamba(1-)" RELATED [ChEBI] xref: MetaCyc:CPD-11248 is_a: CHEBI:22718 ! benzoates 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(=CC=C(C(=C1OC)C([O-])=O)Cl)Cl" 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 {source="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 {source="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 {source="SUBMITTER"} is_a: CHEBI:65296 ! primary ammonium ion relationship: is_conjugate_acid_of CHEBI:46209 ! L-tyrosinal property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXGAIOIQACHYRK-QMMMGPOBSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.197" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O" xsd:string [Term] id: CHEBI:142163 name: 24G7 epitope namespace: chebi_ontology def: "An antigenic epitope recognized by an anti-bilirubin monoclonal antibody designated 24G7. A substructure of bilirubin IXalpha, it is the region containing the oxo group at C-1, the methyl group at C-2, C-(4, 5, 6, 9), and N-21 and -22." [] subset: 3_STAR is_a: CHEBI:24433 ! group relationship: has_role CHEBI:53000 ! epitope property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=CC(NC(=*)*)=*)(NC(C(C)=*)=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 {source="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 {source="Europe PMC"} xref: Reaxys:1718882 {source="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 {source="Europe PMC"} xref: Reaxys:1718881 {source="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 {source="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 {source="ChemIDplus"} xref: PMID:2891044 {source="Europe PMC"} xref: Reaxys:6896058 {source="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:142622 name: primary fatty alcohol namespace: chebi_ontology def: "Any fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group." [] subset: 3_STAR synonym: "a primary fatty alcohol" RELATED [UniProt] synonym: "primary fatty alcohol" EXACT [ChEBI] synonym: "primary fatty alcohols" RELATED [ChEBI] is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24026 ! fatty 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 "*CO" 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:142839 name: enolate namespace: chebi_ontology def: "An organic anion arising from deprotonation of the hydroxy group of an enol." [] subset: 3_STAR synonym: "enolate anion" RELATED [ChEBI] synonym: "enolate anions" RELATED [ChEBI] synonym: "enolates" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:33823 ! enol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2OR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=C(*)*)*" xsd:string [Term] id: CHEBI:143081 name: D-homoserine zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-azaniumyl-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-homoserine" RELATED [UniProt] xref: MetaCyc:CPD-12255 xref: PMID:24419381 {source="SUBMITTER"} is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:30654 ! D-homoserine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKAUYVFTDYCKQA-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.119" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H](C([O-])=O)[NH3+])CO" xsd:string [Term] id: CHEBI: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 {source="Europe PMC"} xref: PMID:17741021 {source="Europe PMC"} xref: PMID:8403081 {source="Europe PMC"} xref: PMID:908316 {source="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 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:29987 ! glutamate(2-) relationship: is_conjugate_base_of CHEBI:18237 ! glutamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.12136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.04588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI: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 {source="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 {source="Europe PMC"} xref: PMID:19435093 {source="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: 3_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 {source="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: 3_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] synonym: "(1R,3R)-chrysanthemal" RELATED [ChEBI] xref: PMID:29122986 {source="SUBMITTER"} is_a: CHEBI:25409 ! monoterpenoid is_a: CHEBI:51454 ! cyclopropanes is_a: CHEBI:59768 ! aliphatic aldehyde is_a: CHEBI:78840 ! olefinic compound 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 (+)-trans-chrysanthemic acid. The major species at pH 7.3." [] subset: 3_STAR synonym: "(+)-trans-chrysanthemate" RELATED [ChEBI] synonym: "(1R)-trans-chrysanthemate" RELATED [MetaCyc] 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 {source="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 {source="ChemIDplus"} xref: PDBeChem:0U9 xref: PMID:15509184 {source="Europe PMC"} xref: PMID:23288837 {source="Europe PMC"} xref: PMID:23527766 {source="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:145047 name: antispermatogenic agent namespace: chebi_ontology def: "An agent that destroy spermatozoa in the male genitalia and block spermatogenesis." [] subset: 3_STAR synonym: "antispermatogenic" RELATED [ChEBI] synonym: "antispermatogenic agents" RELATED [ChEBI] synonym: "antispermatogenics" RELATED [ChEBI] xref: PMID:16371305 {source="Europe PMC"} is_a: CHEBI:33232 ! application [Term] id: CHEBI:145403 name: (R)-diclofop namespace: chebi_ontology alt_id: CHEBI:47365 def: "A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop." [] subset: 3_STAR synonym: "(+)-diclofop" RELATED [ChEBI] synonym: "(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[R,(+)]-2-[4-(2,4-dichlorophenoxy)phenoxy]propionic acid" RELATED [ChEBI] xref: CAS:71283-28-8 {source="ChEBI"} xref: DrugBank:DB03781 xref: PDBeChem:D1L xref: PMID:23857454 {source="Europe PMC"} xref: PMID:24240105 {source="Europe PMC"} xref: PMID:28884187 {source="Europe PMC"} is_a: CHEBI:145406 ! 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: is_enantiomer_of CHEBI:145404 ! (S)-diclofop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OOLBCHYXZDXLDS-SECBINFHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "327.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.01126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C" xsd:string [Term] id: CHEBI:145404 name: (S)-diclofop namespace: chebi_ontology def: "A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (S)-enantiomer of diclofop." [] subset: 3_STAR synonym: "(-)-diclofop" RELATED [ChEBI] synonym: "(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid" RELATED [ChEBI] xref: CAS:75021-71-5 {source="ChEBI"} xref: PMID:23857454 {source="Europe PMC"} xref: PMID:26501920 {source="Europe PMC"} is_a: CHEBI:145406 ! 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid relationship: is_enantiomer_of CHEBI:145403 ! (R)-diclofop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OOLBCHYXZDXLDS-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "327.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.01126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(O)=O)C" xsd:string [Term] id: CHEBI:145406 name: 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid namespace: chebi_ontology def: "An aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group." [] subset: 3_STAR synonym: "2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:46786 ! diether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OOLBCHYXZDXLDS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "327.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.01126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(O)=O)C" xsd:string [Term] id: CHEBI:145412 name: methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate namespace: chebi_ontology def: "A methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol." [] subset: 3_STAR synonym: "methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:46786 ! diether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BACHBFVBHLGWSL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "341.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.02691" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(OC)=O)C" xsd:string [Term] id: CHEBI:145413 name: (R)-diclofop-methyl namespace: chebi_ontology def: "A methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (R)-enantiomer of diclofop-methyl." [] subset: 3_STAR synonym: "methyl (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND44326446 {source="Europe PMC"} xref: CAS:71283-65-3 {source="ChemIDplus"} xref: PMID:26501920 {source="Europe PMC"} is_a: CHEBI:145412 ! methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate relationship: is_enantiomer_of CHEBI:145414 ! (S)-diclofop-methyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BACHBFVBHLGWSL-SNVBAGLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "341.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.02691" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(OC)=O)C" xsd:string [Term] id: CHEBI:145414 name: (S)-diclofop-methyl namespace: chebi_ontology def: "A methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (S)-enantiomer of diclofop-methyl." [] subset: 3_STAR synonym: "methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND44326446 {source="Europe PMC"} xref: CAS:75021-72-6 {source="ChemIDplus"} xref: PMID:26501920 {source="Europe PMC"} is_a: CHEBI:145412 ! methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate relationship: is_enantiomer_of CHEBI:145413 ! (R)-diclofop-methyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BACHBFVBHLGWSL-JTQLQIEISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "341.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.02691" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(OC)=O)C" xsd:string [Term] id: CHEBI:145555 name: macropolylide namespace: chebi_ontology def: "Macrolides (macrocyclic lactones) in which the macrocyclic ring contains more than one ester linkage. Macropolylides include macrodiolides, macrotriolides, macrotetrolides and macropentolides, each containing di-, tri-, tetra-, and penta- ester linkages, respectively, in one macrocyclic ring. Macrocyclic lactones containing nitrogen in their skeletons (azamacrolides and macrolide lactams) and also containing oxazole or thiazole in their skeletons are known in nature." [] subset: 3_STAR synonym: "macropolylides" RELATED [ChEBI] is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:145556 name: macrodiolide namespace: chebi_ontology def: "A macropolylide which contains two ester linkages in one macrocyclic ring." [] subset: 3_STAR synonym: "macrodiolides" RELATED [ChEBI] xref: PMID:17446696 {source="Europe PMC"} xref: PMID:29624065 {source="Europe PMC"} xref: PMID:29671776 {source="Europe PMC"} xref: PMID:31247219 {source="Europe PMC"} is_a: CHEBI:145555 ! macropolylide [Term] id: CHEBI:145565 name: macrolide lactam namespace: chebi_ontology def: "A macrolide in which the macrocyclic lactone ring includes an amide group." [] subset: 3_STAR synonym: "macrolide lactams" RELATED [ChEBI] xref: PMID:11678663 {source="Europe PMC"} xref: PMID:12227772 {source="Europe PMC"} xref: PMID:15248618 {source="Europe PMC"} xref: PMID:17378533 {source="Europe PMC"} xref: PMID:31226284 {source="Europe PMC"} is_a: CHEBI:24995 ! lactam is_a: CHEBI:25106 ! macrolide [Term] id: CHEBI:145932 name: (S)-2-methylbutanoate namespace: chebi_ontology def: "A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-methylbutyrate" RELATED [ChEBI] synonym: "(2S)-2-methylbutyric acid anion" RELATED [ChEBI] synonym: "(S)-2-methylbutanoate" EXACT [UniProt] synonym: "(S)-2-methylbutyrate" RELATED [ChEBI] synonym: "(S)-alpha-methylbutyrate" RELATED [ChEBI] xref: PMID:16819884 {source="Europe PMC"} is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58956 ! branched-chain saturated fatty acid anion is_a: CHEBI:83976 ! 2-methyl fatty acid anion relationship: is_conjugate_base_of CHEBI:38655 ! (S)-2-methylbutyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLAMNBDJUVNPJU-BYPYZUCNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@H](CC)C)=O" xsd:string [Term] id: CHEBI:146176 name: levomethorphan namespace: chebi_ontology def: "A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance." [] subset: 3_STAR synonym: "(-)-3-methoxy-17-methylmorphinan" RELATED [ChEBI] synonym: "(-)-3-methoxy-N-methylmorphinan" RELATED [ChemIDplus] synonym: "(4aR,10R,10aR)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene" EXACT IUPAC_NAME [IUPAC] synonym: "3-methoxy-17-methylmorphinan" EXACT IUPAC_NAME [IUPAC] synonym: "L-3-methoxy-17-methylmorphinan" RELATED [ChEBI] synonym: "L-methorphan" RELATED [ChemIDplus] synonym: "levomethorphan" RELATED INN [WHO_MedNet] synonym: "levomethorphane" RELATED INN [WHO_MedNet] synonym: "levomethorphanum" RELATED INN [WHO_MedNet] synonym: "levometorfano" RELATED INN [WHO_MedNet] xref: CAS:125-70-2 {source="ChemIDplus"} xref: CAS:125-70-2 {source="NIST Chemistry WebBook"} xref: PMID:16870378 {source="Europe PMC"} xref: PMID:26226106 {source="Europe PMC"} xref: PMID:28867701 {source="Europe PMC"} xref: PMID:29131506 {source="Europe PMC"} xref: Wikipedia:Levomethorphan is_a: CHEBI:146178 ! 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene relationship: has_functional_parent CHEBI:6444 ! Levorphanol relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50266 ! prodrug relationship: is_enantiomer_of CHEBI:4470 ! dextromethorphan property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H25NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MKXZASYAUGDDCJ-CGTJXYLNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "271.404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.19361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]" xsd:string [Term] id: CHEBI:146178 name: 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene namespace: chebi_ontology def: "An organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11." [] subset: 3_STAR synonym: "4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3,5-triene" EXACT IUPAC_NAME [IUPAC] synonym: "6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:38163 ! organic heterotetracyclic compound is_a: CHEBI:83818 ! morphinane-like compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H25NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MKXZASYAUGDDCJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "271.404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.19361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC2(C13C4=C(CC2N(CC3)C)C=CC(=C4)OC)[H]" xsd:string [Term] id: CHEBI:146270 name: oneirogen namespace: chebi_ontology def: "Any substance that produces or enhances dream-like states of consciousness." [] subset: 3_STAR synonym: "oneirogens" RELATED [ChEBI] xref: Wikipedia:Oneirogen is_a: CHEBI:35471 ! psychotropic drug [Term] id: CHEBI:146291 name: 11-HPETE(1-) namespace: chebi_ontology subset: 2_STAR synonym: "11-hydroperoxy-(5Z,8Z,12E,14Z)-eicosatetraenoate" RELATED [UniProt] synonym: "11-hydroperoxy-(5Z,8Z,12E,14Z)-icosatetraenoate(1-)" RELATED [SUBMITTER] xref: PMID:27435673 {source="SUBMITTER"} is_a: CHEBI:59720 ! HPETE anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H31O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCGWZQXAGFGRTQ-RLZWZWKOSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "335.465" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "335.22278" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCCC)OO)(=O)[O-]" xsd:string [Term] id: CHEBI:146293 name: 9-HPODE(1-) namespace: chebi_ontology subset: 2_STAR synonym: "9-hydroperoxy-(10E,12Z)-octadecadienoate" RELATED [UniProt] synonym: "9-hydroperoxy-(10E,12Z)-octadecadienoate(1-)" RELATED [SUBMITTER] xref: PMID:27435673 {source="SUBMITTER"} is_a: CHEBI:131862 ! HPODE(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H31O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JGUNZIWGNMQSBM-ZJHFMPGASA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "311.443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "311.22278" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCC(/C=C/C=C\\CCCCC)OO)([O-])=O" xsd:string [Term] id: CHEBI:147285 name: EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor namespace: chebi_ontology def: "An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69)." [] subset: 3_STAR synonym: "3C-like protease inhibitor" RELATED [ChEBI] synonym: "3C-like protease inhibitors" RELATED [ChEBI] synonym: "3cLpro inhibitor" RELATED [ChEBI] synonym: "3cLpro inhibitors" RELATED [ChEBI] synonym: "coronavirus 3C-like protease inhibitor" RELATED [ChEBI] synonym: "coronavirus 3C-like protease inhibitors" RELATED [ChEBI] synonym: "EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.22.69 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.22.69 inhibitors" RELATED [ChEBI] synonym: "Mpro inhibitor" RELATED [ChEBI] synonym: "Mpro inhibitors" RELATED [ChEBI] synonym: "SARS 3C-like protease inhibitor" RELATED [ChEBI] synonym: "SARS 3C-like protease inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus 3CL protease inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus 3CL protease inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus main peptidase inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus main peptidase inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus main protease inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus main protease inhibitors" RELATED [ChEBI] synonym: "SARS coronavirus main proteinase inhibitor" RELATED [ChEBI] synonym: "SARS coronavirus main proteinase inhibitors" RELATED [ChEBI] synonym: "SARS-CoV 3CLpro enzyme inhibitor" RELATED [ChEBI] synonym: "SARS-CoV 3CLpro enzyme inhibitors" RELATED [ChEBI] synonym: "SARS-CoV main protease inhibitor" RELATED [ChEBI] synonym: "SARS-CoV main protease inhibitors" RELATED [ChEBI] synonym: "SARS-CoV Mpro inhibitor" RELATED [ChEBI] synonym: "SARS-CoV Mpro inhibitors" RELATED [ChEBI] synonym: "severe acute respiratory syndrome coronavirus main protease inhibitor" RELATED [ChEBI] synonym: "severe acute respiratory syndrome coronavirus main protease inhibitors" RELATED [ChEBI] xref: Wikipedia:C30_Endopeptidase is_a: CHEBI:76796 ! EC 3.4.22.* (cysteine endopeptidase) inhibitor [Term] id: CHEBI:148436 name: nitrification inhibitor namespace: chebi_ontology def: "Any inhibitor added to nitrogen fertilizers which can reduce the rate at which ammonium is converted to nitrate. Under appropriate conditions, this can help reduce nitrogen losses through denitrification and leaching." [] subset: 3_STAR synonym: "nitrification inhibitors" RELATED [ChEBI] xref: Wikipedia:Nitrification is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:149484 name: chloroquine(2+) namespace: chebi_ontology def: "A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "7-chloro-4-{[5-(diethylazaniumyl)pentan-2-yl]amino}quinolinium" EXACT IUPAC_NAME [IUPAC] synonym: "chloroquine dication" RELATED [ChEBI] synonym: "di-protonated chloroquine" RELATED [ChEBI] xref: PMID:25693996 {source="Europe PMC"} is_a: CHEBI:137982 ! tertiary ammonium ion is_a: CHEBI:52837 ! quinolinium ion relationship: is_conjugate_acid_of CHEBI:3638 ! chloroquine property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28ClN3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHTVZRBIWZFKQO-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "321.890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "321.19608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C" xsd:string [Term] id: CHEBI:149504 name: losartan(1-) namespace: chebi_ontology def: "An organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3." [] subset: 3_STAR synonym: "5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}[biphenyl]-2-yl)tetrazol-1-ide" EXACT IUPAC_NAME [IUPAC] synonym: "losartan" RELATED [UniProt] xref: PMID:18674515 {source="SUBMITTER"} is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:6541 ! losartan property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H22ClN6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MDMTUGIZSFHDIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "421.910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "421.15491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4" xsd:string [Term] id: CHEBI:149509 name: candesartan(2-) namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "2-ethoxy-1-{[2'-(tetrazol-1-id-5-yl)[biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "candesartan" RELATED [UniProt] xref: PMID:18674515 {source="SUBMITTER"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:3347 ! candesartan property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H18N6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BSLSLQSFLOCXQQ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "438.448" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "438.14514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5" xsd:string [Term] id: CHEBI:149552 name: emetic namespace: chebi_ontology def: "Any agent that induces nausea and vomiting." [] subset: 3_STAR synonym: "emetics" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:149553 name: anticoronaviral agent namespace: chebi_ontology def: "Any antiviral agent which inhibits the activity of coronaviruses." [] subset: 3_STAR synonym: "anti-coronaviral agent" RELATED [ChEBI] synonym: "anti-coronaviral agents" RELATED [ChEBI] synonym: "anti-coronavirus agent" RELATED [ChEBI] synonym: "anti-coronavirus agents" RELATED [ChEBI] synonym: "anticoronaviral agent" EXACT [ChEBI] synonym: "anticoronaviral agents" RELATED [ChEBI] synonym: "anticoronaviral drug" RELATED [ChEBI] synonym: "anticoronaviral drugs" RELATED [ChEBI] synonym: "anticoronavirus agent" RELATED [ChEBI] synonym: "anticoronavirus agents" RELATED [ChEBI] synonym: "anticoronviral agent" RELATED [ChEBI] synonym: "anticoronviral agents" RELATED [ChEBI] xref: Wikipedia:Coronavirus is_a: CHEBI:22587 ! antiviral agent [Term] id: CHEBI:149673 name: (1S,2R)-ephedrine(1+) namespace: chebi_ontology def: "An organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3." [] subset: 2_STAR synonym: "(+)-ephedrinium" RELATED [SUBMITTER] synonym: "(1S,2R)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium" EXACT IUPAC_NAME [SUBMITTER] synonym: "(1S,2R)-ephedrine" RELATED [UniProt] synonym: "(1S,2R)-ephedrinium" RELATED [SUBMITTER] xref: MetaCyc:CPD-22730 {source="SUBMITTER"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_enantiomer_of CHEBI:57295 ! (-)-ephedrinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16NO" 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/p+1/t8-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWGRBVOPPLSCSI-PSASIEDQSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.12264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1" xsd:string [Term] id: CHEBI:149689 name: D-dopa zwitterion namespace: chebi_ontology def: "An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate" RELATED [SUBMITTER] synonym: "(2R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-dopa" RELATED [UniProt] xref: PMID:17303072 {source="SUBMITTER"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_enantiomer_of CHEBI:57504 ! L-dopa zwitterion relationship: is_tautomer_of CHEBI:49169 ! D-dopa 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-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTDRDQBEARUVNC-ZCFIWIBFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.06881" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(O)C(=CC(C[C@H](C(=O)[O-])[NH3+])=C1)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 {source="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 {source="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:15040 name: retinyl palmitate namespace: chebi_ontology def: "A palmitate ester of retinol with undefined geometry about the C=C bonds." [] subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3767 is_a: CHEBI:12777 ! vitamin A is_a: CHEBI:25835 ! hexadecanoate ester relationship: has_functional_parent CHEBI:50211 ! retinol relationship: has_role CHEBI:22586 ! antioxidant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H60O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "524.862" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "524.45933" xsd:string property_value: IAO:0000118 "retinyl palmitate" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:15138 name: sulfide(2-) namespace: chebi_ontology def: "A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide." [] subset: 3_STAR synonym: "S(2-)" RELATED [IUPAC] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [ChemIDplus] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "sulphide" RELATED [ChEBI] xref: CAS:18496-25-8 {source="ChemIDplus"} xref: UM-BBD_compID:c0569 {source="UM-BBD"} is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:29919 ! hydrosulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/S/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCKMPCXJQFINFW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97317" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S--]" xsd:string [Term] id: CHEBI: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 {source="Europe PMC"} xref: PMID:24629268 {source="Europe PMC"} xref: PMID:9007687 {source="Europe PMC"} xref: YMDB:YMDB00263 is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_functional_parent CHEBI:16235 ! guanine relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.111" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.03343" xsd:string [Term] id: CHEBI:15339 name: acceptor namespace: chebi_ontology alt_id: CHEBI:13699 alt_id: CHEBI:2377 def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." [] subset: 3_STAR synonym: "A" RELATED [KEGG_COMPOUND] synonym: "accepteur" RELATED [ChEBI] synonym: "Acceptor" EXACT [KEGG_COMPOUND] synonym: "Akzeptor" RELATED [ChEBI] synonym: "Hydrogen-acceptor" RELATED [KEGG_COMPOUND] synonym: "Oxidized donor" RELATED [KEGG_COMPOUND] xref: KEGG:C00028 xref: KEGG:C16722 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:15343 name: acetaldehyde namespace: chebi_ontology alt_id: CHEBI:13703 alt_id: CHEBI:22158 alt_id: CHEBI:2383 alt_id: CHEBI:40533 def: "The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke." [] subset: 3_STAR synonym: "Acetaldehyd" RELATED [NIST_Chemistry_WebBook] synonym: "ACETALDEHYDE" EXACT [PDBeChem] synonym: "Acetaldehyde" EXACT [KEGG_COMPOUND] synonym: "acetaldehyde" EXACT [UniProt] synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "acetaldehydes" RELATED [ChEBI] synonym: "acetic aldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Azetaldehyd" RELATED [ChEBI] synonym: "Ethanal" RELATED [KEGG_COMPOUND] synonym: "ethyl aldehyde" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:505984 {source="Beilstein"} xref: CAS:75-07-0 {source="NIST Chemistry WebBook"} xref: CAS:75-07-0 {source="ChemIDplus"} xref: CAS:75-07-0 {source="KEGG COMPOUND"} xref: Gmelin:779 {source="Gmelin"} xref: HMDB:HMDB0000990 xref: KEGG:C00084 xref: KNApSAcK:C00007392 xref: LINCS:LSM-37193 xref: PDBeChem:ACE xref: PMID:11058591 {source="Europe PMC"} xref: PMID:110589 {source="Europe PMC"} xref: PMID:11087437 {source="Europe PMC"} xref: PMID:11290854 {source="Europe PMC"} xref: PMID:15239123 {source="Europe PMC"} xref: PMID:15833031 {source="Europe PMC"} xref: PMID:16404561 {source="Europe PMC"} xref: PMID:16485909 {source="Europe PMC"} xref: PMID:18001279 {source="Europe PMC"} xref: PMID:19396661 {source="Europe PMC"} xref: PMID:2233695 {source="Europe PMC"} xref: PMID:24282063 {source="Europe PMC"} xref: PMID:24326678 {source="Europe PMC"} xref: PMID:24503565 {source="Europe PMC"} xref: PMID:4239189 {source="Europe PMC"} xref: PMID:5526694 {source="Europe PMC"} xref: PMID:6036728 {source="Europe PMC"} xref: PMID:7163973 {source="Europe PMC"} xref: PMID:9171333 {source="Europe PMC"} xref: Reaxys:505984 {source="Reaxys"} xref: UM-BBD_compID:c0160 {source="UM-BBD"} xref: Wikipedia:Acetaldehyde is_a: CHEBI:17478 ! aldehyde relationship: has_role CHEBI:17654 ! electron acceptor relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O/c1-2-3/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IKHGUXGNUITLKF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.05256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.02621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:67-64-1 {source="NIST Chemistry WebBook"} xref: CAS:67-64-1 {source="ChemIDplus"} xref: CAS:67-64-1 {source="KEGG COMPOUND"} xref: Gmelin:1466 {source="Gmelin"} xref: HMDB:HMDB0001659 xref: KEGG:C00207 xref: KEGG:D02311 xref: LIPID_MAPS_instance:LMFA12000057 {source="LIPID MAPS"} xref: MetaCyc:ACETONE xref: PDBeChem:ACN xref: PMID:17190852 {source="Europe PMC"} xref: PMID:17347819 {source="Europe PMC"} xref: Reaxys:635680 {source="Reaxys"} xref: UM-BBD_compID:c0556 {source="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 {source="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 {source="Beilstein"} xref: CAS:62-49-7 {source="ChemIDplus"} xref: CAS:62-49-7 {source="KEGG COMPOUND"} xref: Drug_Central:3097 {source="DrugCentral"} xref: DrugBank:DB00122 xref: ECMDB:ECMDB00097 xref: Gmelin:324597 {source="Gmelin"} xref: HMDB:HMDB0000097 xref: KEGG:C00114 xref: KEGG:D07690 xref: KNApSAcK:C00007298 xref: MetaCyc:CHOLINE xref: PDBeChem:CHT xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12826235 {source="Europe PMC"} xref: PMID:12946691 {source="Europe PMC"} xref: PMID:14972364 {source="Europe PMC"} xref: PMID:16210714 {source="Europe PMC"} xref: PMID:17087106 {source="Europe PMC"} xref: PMID:17283071 {source="Europe PMC"} xref: PMID:17344490 {source="Europe PMC"} xref: PMID:18204095 {source="Europe PMC"} xref: PMID:18230680 {source="Europe PMC"} xref: PMID:18786517 {source="Europe PMC"} xref: PMID:18786520 {source="Europe PMC"} xref: PMID:19246089 {source="Europe PMC"} xref: PMID:20038853 {source="Europe PMC"} xref: PMID:20446114 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:22961562 {source="Europe PMC"} xref: PMID:23095202 {source="Europe PMC"} xref: PMID:23616508 {source="Europe PMC"} xref: PMID:23637565 {source="Europe PMC"} xref: PMID:23733158 {source="Europe PMC"} xref: PMID:6420466 {source="Europe PMC"} xref: PMID:7590654 {source="Europe PMC"} xref: PMID:9517478 {source="Europe PMC"} xref: Reaxys:1736748 {source="Reaxys"} xref: Wikipedia:Choline xref: YMDB:YMDB00227 is_a: CHEBI:23217 ! cholines relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:33284 ! nutrient relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H14NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OEYIOHPDSNJKLS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.17080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.10699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCO" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:51-84-3 {source="KEGG COMPOUND"} xref: CAS:51-84-3 {source="ChemIDplus"} xref: Drug_Central:65 {source="DrugCentral"} xref: DrugBank:DB03128 xref: Gmelin:326108 {source="Gmelin"} xref: KEGG:C01996 xref: LINCS:LSM-5888 xref: PDBeChem:ACH xref: PMID:14764638 {source="Europe PMC"} xref: PMID:15014918 {source="Europe PMC"} xref: PMID:15231705 {source="Europe PMC"} xref: PMID:15361288 {source="Europe PMC"} xref: PMID:18050502 {source="Europe PMC"} xref: PMID:18407448 {source="Europe PMC"} xref: PMID:19255787 {source="Europe PMC"} xref: PMID:20963497 {source="Europe PMC"} xref: PMID:21130809 {source="Europe PMC"} xref: PMID:21246223 {source="Europe PMC"} xref: PMID:21545631 {source="Europe PMC"} xref: PMID:21601579 {source="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 {source="Beilstein"} xref: CAS:3374-22-9 {source="ChemIDplus"} xref: CAS:3374-22-9 {source="NIST Chemistry WebBook"} xref: CAS:3374-22-9 {source="KEGG COMPOUND"} xref: Gmelin:2933 {source="Gmelin"} xref: KEGG:C00736 xref: KNApSAcK:C00001351 xref: KNApSAcK:C00007323 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:25181601 {source="Europe PMC"} xref: Reaxys:1721406 {source="Reaxys"} xref: Wikipedia:Cysteine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50326 ! sulfanylmethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32458 ! cysteinium relationship: is_tautomer_of CHEBI:35237 ! cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.15922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CS)C(O)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:50-78-2 {source="ChemIDplus"} xref: CAS:50-78-2 {source="NIST Chemistry WebBook"} xref: CAS:50-78-2 {source="KEGG COMPOUND"} xref: Drug_Central:74 {source="DrugCentral"} xref: DrugBank:DB00945 xref: Gmelin:218864 {source="Gmelin"} xref: HMDB:HMDB0001879 xref: KEGG:C01405 xref: KEGG:D00109 xref: LINCS:LSM-5288 xref: MetaCyc:CPD-524 xref: PDBeChem:AIN xref: PMID:11203441 {source="Europe PMC"} xref: PMID:11402787 {source="Europe PMC"} xref: PMID:11597554 {source="Europe PMC"} xref: PMID:11733186 {source="Europe PMC"} xref: PMID:12852484 {source="Europe PMC"} xref: PMID:14753751 {source="Europe PMC"} xref: PMID:15542410 {source="Europe PMC"} xref: PMID:15590729 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:18226435 {source="Europe PMC"} xref: PMID:18335236 {source="Europe PMC"} xref: PMID:18631321 {source="Europe PMC"} xref: PMID:19010312 {source="Europe PMC"} xref: PMID:19386367 {source="Europe PMC"} xref: PMID:19706045 {source="Europe PMC"} xref: PMID:21699808 {source="Europe PMC"} xref: PMID:22866967 {source="Europe PMC"} xref: PMID:445303 {source="Europe PMC"} xref: Reaxys:779271 {source="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:176497 ! geroprotector 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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, preservative. subset: 3_STAR synonym: "ACETIC ACID" EXACT [PDBeChem] synonym: "Acetic acid" EXACT [KEGG_COMPOUND] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide acetique" RELATED [ChemIDplus] synonym: "AcOH" RELATED [ChEBI] synonym: "CH3-COOH" RELATED [IUPAC] synonym: "CH3CO2H" RELATED [ChEBI] synonym: "E 260" RELATED [ChEBI] synonym: "E-260" RELATED [ChEBI] synonym: "E260" RELATED [ChEBI] synonym: "Essigsaeure" RELATED [ChEBI] synonym: "Ethanoic acid" RELATED [KEGG_COMPOUND] synonym: "ethoic acid" RELATED [ChEBI] synonym: "Ethylic acid" RELATED [ChemIDplus] synonym: "HOAc" RELATED [ChEBI] synonym: "INS No. 260" RELATED [ChEBI] synonym: "MeCO2H" RELATED [ChEBI] synonym: "MeCOOH" RELATED [ChEBI] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:506007 {source="Beilstein"} xref: CAS:64-19-7 {source="ChemIDplus"} xref: CAS:64-19-7 {source="NIST Chemistry WebBook"} xref: CAS:64-19-7 {source="KEGG COMPOUND"} xref: Codex:\:260 xref: Drug_Central:4211 {source="DrugCentral"} xref: Europe:\:260 xref: Gmelin:1380 {source="Gmelin"} xref: HMDB:HMDB0000042 xref: http://www.langual.org/langual_thesaurus.asp?termid=B2977 xref: KEGG:C00033 xref: KEGG:D00010 xref: KNApSAcK:C00001176 xref: LIPID_MAPS_instance:LMFA01010002 {source="LIPID MAPS"} xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PDBeChem:ACY xref: PMID:12005138 {source="Europe PMC"} xref: PMID:15107950 {source="Europe PMC"} xref: PMID:16630552 {source="Europe PMC"} xref: PMID:16774200 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19416101 {source="Europe PMC"} xref: PMID:19469536 {source="Europe PMC"} xref: PMID:22153255 {source="Europe PMC"} xref: PMID:22173419 {source="Europe PMC"} xref: PPDB:1333 xref: Reaxys:506007 {source="Reaxys"} xref: Wikipedia:Acetic_acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: FOODON:03412972 ! food additive 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: hasSynonym "acetic acid, glacial" xsd:string 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 property_value: IAO:0000118 "acetic acid" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" RELATED [ChEBI] 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" RELATED [KEGG_COMPOUND] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid" RELATED [ChemIDplus] synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid" RELATED [LIPID_MAPS] synonym: "Acide retinoique (French)" RELATED [KEGG_COMPOUND] synonym: "AGN 100335" RELATED [KEGG_COMPOUND] synonym: "all-(E)-retinoic acid" RELATED [KEGG_COMPOUND] synonym: "all-trans retinoic acid" RELATED [ChemIDplus] 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: "Altreno" RELATED BRAND_NAME [DrugBank] synonym: "Atralin" RELATED BRAND_NAME [ChemIDplus] synonym: "Avita" RELATED BRAND_NAME [ChemIDplus] synonym: "beta-Retinoic acid" RELATED [KEGG_COMPOUND] synonym: "Betarretin" RELATED BRAND_NAME [ChemIDplus] synonym: "Biacna" RELATED BRAND_NAME [DrugBank] synonym: "Cordes vas" RELATED BRAND_NAME [ChemIDplus] synonym: "Dermairol" RELATED BRAND_NAME [ChemIDplus] synonym: "Refissa" RELATED BRAND_NAME [ChemIDplus] synonym: "Renova" RELATED BRAND_NAME [DrugBank] synonym: "Retin-A" RELATED BRAND_NAME [DrugBank] 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 INN [WHO_MedNet] synonym: "tretinoina" RELATED INN [WHO_MedNet] synonym: "tretinoine" RELATED INN [WHO_MedNet] synonym: "tretinoinum" RELATED INN [WHO_MedNet] synonym: "Tri-luma" RELATED BRAND_NAME [DrugBank] synonym: "Veltin" RELATED BRAND_NAME [DrugBank] synonym: "Vesanoid" RELATED BRAND_NAME [DrugBank] synonym: "vitamin A acid" RELATED [KEGG_COMPOUND] xref: Beilstein:2057223 {source="Beilstein"} xref: CAS:302-79-4 {source="ChemIDplus"} xref: CAS:302-79-4 {source="KEGG COMPOUND"} xref: Drug_Central:2722 {source="DrugCentral"} xref: DrugBank:DB00755 xref: FooDB:FDB022710 xref: HMDB:HMDB0001852 xref: KEGG:C00777 xref: KEGG:D00094 xref: LIPID_MAPS_instance:LMPR01090019 {source="LIPID MAPS"} xref: PDBeChem:REA xref: PMID:10022884 {source="Europe PMC"} xref: PMID:10970886 {source="Europe PMC"} xref: PMID:11073974 {source="Europe PMC"} xref: PMID:11214352 {source="Europe PMC"} xref: PMID:11332619 {source="Europe PMC"} xref: PMID:11343416 {source="Europe PMC"} xref: PMID:11437362 {source="Europe PMC"} xref: PMID:11556813 {source="Europe PMC"} xref: PMID:11722649 {source="Europe PMC"} xref: PMID:11896294 {source="Europe PMC"} xref: PMID:11904404 {source="Europe PMC"} xref: PMID:12958591 {source="Europe PMC"} xref: PMID:14581379 {source="Europe PMC"} xref: PMID:14605492 {source="Europe PMC"} xref: PMID:14627725 {source="Europe PMC"} xref: PMID:14704332 {source="Europe PMC"} xref: PMID:14705145 {source="Europe PMC"} xref: PMID:14978018 {source="Europe PMC"} xref: PMID:15194426 {source="Europe PMC"} xref: PMID:15318809 {source="Europe PMC"} xref: PMID:15327395 {source="Europe PMC"} xref: PMID:15359008 {source="Europe PMC"} xref: PMID:15376324 {source="Europe PMC"} xref: PMID:15476854 {source="Europe PMC"} xref: PMID:15537748 {source="Europe PMC"} xref: PMID:15539337 {source="Europe PMC"} xref: PMID:15675886 {source="Europe PMC"} xref: PMID:15839997 {source="Europe PMC"} xref: PMID:16569247 {source="Europe PMC"} xref: PMID:16685080 {source="Europe PMC"} xref: PMID:16688769 {source="Europe PMC"} xref: PMID:16720557 {source="Europe PMC"} xref: PMID:16819260 {source="Europe PMC"} xref: PMID:16847436 {source="Europe PMC"} xref: PMID:16920920 {source="Europe PMC"} xref: PMID:17073551 {source="Europe PMC"} xref: PMID:17166212 {source="Europe PMC"} xref: PMID:17204142 {source="Europe PMC"} xref: PMID:17447762 {source="Europe PMC"} xref: PMID:18052213 {source="Europe PMC"} xref: PMID:18085670 {source="Europe PMC"} xref: PMID:18162363 {source="Europe PMC"} xref: PMID:18183617 {source="Europe PMC"} xref: PMID:18318655 {source="Europe PMC"} xref: PMID:18322276 {source="Europe PMC"} xref: PMID:18400206 {source="Europe PMC"} xref: PMID:18404486 {source="Europe PMC"} xref: PMID:18440196 {source="Europe PMC"} xref: PMID:18678272 {source="Europe PMC"} xref: PMID:18800767 {source="Europe PMC"} xref: PMID:18819820 {source="Europe PMC"} xref: PMID:18977311 {source="Europe PMC"} xref: PMID:19018099 {source="Europe PMC"} xref: PMID:19112091 {source="Europe PMC"} xref: PMID:19144697 {source="Europe PMC"} xref: PMID:19427305 {source="Europe PMC"} xref: PMID:19587328 {source="Europe PMC"} xref: PMID:19597529 {source="Europe PMC"} xref: PMID:19814868 {source="Europe PMC"} xref: PMID:19841174 {source="Europe PMC"} xref: PMID:21898109 {source="Europe PMC"} xref: PMID:21924320 {source="Europe PMC"} xref: PMID:21993673 {source="Europe PMC"} xref: PMID:22134377 {source="Europe PMC"} xref: PMID:22177959 {source="Europe PMC"} xref: PMID:22180426 {source="Europe PMC"} xref: PMID:22244299 {source="Europe PMC"} xref: PMID:22261335 {source="Europe PMC"} xref: PMID:22428994 {source="Europe PMC"} xref: PMID:22514600 {source="Europe PMC"} xref: PMID:22532966 {source="Europe PMC"} xref: PMID:22534100 {source="Europe PMC"} xref: PMID:22538278 {source="Europe PMC"} xref: PMID:22741806 {source="Europe PMC"} xref: PMID:27759097 {source="Europe PMC"} xref: PMID:29492455 {source="Europe PMC"} xref: PMID:33662750 {source="Europe PMC"} xref: PMID:33820492 {source="Europe PMC"} xref: PMID:34050114 {source="Europe PMC"} xref: PMID:34050360 {source="Europe PMC"} xref: PMID:34091189 {source="Europe PMC"} xref: PMID:7501014 {source="Europe PMC"} xref: PMID:7704533 {source="Europe PMC"} xref: PMID:7961949 {source="Europe PMC"} xref: Reaxys:2057223 {source="Reaxys"} xref: Wikipedia:Retinoic_acid xref: Wikipedia:Tretinoin is_a: CHEBI:12777 ! vitamin A 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 {source="KEGG COMPOUND"} xref: HMDB:HMDB0041822 xref: KEGG:C01471 xref: MetaCyc:ACROLEIN xref: PMID:11888018 {source="Europe PMC"} xref: PMID:16725382 {source="Europe PMC"} xref: PMID:18023956 {source="Europe PMC"} xref: PMID:18234483 {source="Europe PMC"} xref: PMID:18686065 {source="Europe PMC"} xref: PMID:18823586 {source="Europe PMC"} xref: PPDB:1016 xref: Reaxys:741856 {source="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 {source="KEGG COMPOUND"} xref: CAS:1402-38-6 {source="ChemIDplus"} xref: KEGG:C01775 is_a: CHEBI:23239 ! chromopeptide [Term] id: CHEBI:15377 name: water namespace: chebi_ontology alt_id: CHEBI:10743 alt_id: CHEBI:13352 alt_id: CHEBI:27313 alt_id: CHEBI:42043 alt_id: CHEBI:42857 alt_id: CHEBI:43228 alt_id: CHEBI:44292 alt_id: CHEBI:44701 alt_id: CHEBI:44819 alt_id: CHEBI:5585 def: "An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms." [] subset: 3_STAR synonym: "[OH2]" RELATED [IUPAC] synonym: "acqua" RELATED [ChEBI] synonym: "agua" RELATED [ChEBI] synonym: "aqua" RELATED [ChEBI] synonym: "BOUND WATER" RELATED [PDBeChem] synonym: "dihydridooxygen" RELATED [IUPAC] synonym: "dihydrogen oxide" RELATED [IUPAC] synonym: "eau" RELATED [ChEBI] synonym: "H2O" RELATED [KEGG_COMPOUND] synonym: "H2O" RELATED [UniProt] synonym: "HOH" RELATED [ChEBI] synonym: "hydrogen hydroxide" RELATED [ChEBI] synonym: "oxidane" EXACT IUPAC_NAME [IUPAC] synonym: "Wasser" RELATED [ChEBI] synonym: "WATER" EXACT [PDBeChem] synonym: "Water" EXACT [KEGG_COMPOUND] synonym: "water" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587155 "Beilstein" xref: Beilstein:3587155 {source="Beilstein"} xref: CAS:7732-18-5 "KEGG COMPOUND" xref: CAS:7732-18-5 {source="NIST Chemistry WebBook"} xref: CAS:7732-18-5 {source="ChemIDplus"} xref: CAS:7732-18-5 {source="KEGG COMPOUND"} xref: Gmelin:117 "Gmelin" xref: Gmelin:117 {source="Gmelin"} xref: HMDB:HMDB0002111 xref: KEGG:C00001 xref: KEGG:D00001 xref: MetaCyc:WATER xref: MolBase:1 xref: PDBeChem:HOH xref: Reaxys:3587155 {source="Reaxys"} xref: Reaxys:3587155 "Reaxys" xref: Wikipedia:Water is_a: CDNO:0000001 ! dietary nutritional component 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:15379 name: dioxygen namespace: chebi_ontology alt_id: CHEBI:10745 alt_id: CHEBI:13416 alt_id: CHEBI:23833 alt_id: CHEBI:25366 alt_id: CHEBI:30491 alt_id: CHEBI:44742 alt_id: CHEBI:7860 subset: 3_STAR synonym: "[OO]" RELATED [MolBase] synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC] synonym: "dioxygene" RELATED [ChEBI] synonym: "Disauerstoff" RELATED [ChEBI] synonym: "E 948" RELATED [ChEBI] synonym: "E-948" RELATED [ChEBI] synonym: "E948" RELATED [ChEBI] synonym: "molecular oxygen" RELATED [ChEBI] synonym: "O2" RELATED [UniProt] synonym: "O2" RELATED [IUPAC] synonym: "O2" RELATED [KEGG_COMPOUND] synonym: "Oxygen" RELATED [KEGG_COMPOUND] synonym: "OXYGEN MOLECULE" RELATED [PDBeChem] xref: CAS:7782-44-7 {source="NIST Chemistry WebBook"} xref: CAS:7782-44-7 {source="ChemIDplus"} xref: CAS:7782-44-7 {source="KEGG COMPOUND"} xref: Gmelin:485 {source="Gmelin"} xref: HMDB:HMDB0001377 xref: KEGG:C00007 xref: KEGG:D00003 xref: MetaCyc:OXYGEN-MOLECULE xref: MolBase:750 xref: PDBeChem:OXY xref: PMID:10906528 {source="Europe PMC"} xref: PMID:16977326 {source="Europe PMC"} xref: PMID:18210929 {source="Europe PMC"} xref: PMID:18638417 {source="Europe PMC"} xref: PMID:19840863 {source="Europe PMC"} xref: PMID:7710549 {source="Europe PMC"} xref: PMID:9463773 {source="Europe PMC"} xref: Wikipedia:Oxygen is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33263 ! diatomic oxygen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77974 ! food packaging gas relationship: is_conjugate_base_of CHEBI:29793 ! hydridodioxygen(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYMOFIZGZYHOMD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.99880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=O" xsd:string [Term] id: CHEBI: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 {source="NIST Chemistry WebBook"} xref: CAS:299-42-3 {source="ChemIDplus"} xref: CAS:299-42-3 {source="KEGG COMPOUND"} xref: Chemspider:4856 xref: Drug_Central:1024 {source="DrugCentral"} xref: DrugBank:DB01364 xref: Gmelin:261389 {source="Gmelin"} xref: KEGG:C01575 xref: KEGG:D00124 xref: KNApSAcK:C00001409 xref: PMID:13359219 {source="Europe PMC"} xref: PMID:13809594 {source="Europe PMC"} xref: PMID:21465337 {source="Europe PMC"} xref: PMID:25660335 {source="Europe PMC"} xref: PMID:27662264 {source="Europe PMC"} xref: PMID:27846433 {source="Europe PMC"} xref: Reaxys:2208730 {source="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 {source="Beilstein"} xref: CAS:56-65-5 {source="ChemIDplus"} xref: CAS:56-65-5 {source="KEGG COMPOUND"} xref: Drug_Central:91 {source="DrugCentral"} xref: DrugBank:DB00171 xref: Gmelin:34857 {source="Gmelin"} xref: HMDB:HMDB0000538 xref: KEGG:C00002 xref: KEGG:D08646 xref: KNApSAcK:C00001491 xref: Patent:US3079379 xref: PDBeChem:ATP xref: Reaxys:73010 {source="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 {source="Beilstein"} xref: CAS:56-40-6 {source="NIST Chemistry WebBook"} xref: CAS:56-40-6 {source="ChemIDplus"} xref: CAS:56-40-6 {source="KEGG COMPOUND"} xref: Drug_Central:1319 {source="DrugCentral"} xref: DrugBank:DB00145 xref: ECMDB:ECMDB00123 xref: Gmelin:1808 {source="Gmelin"} xref: HMDB:HMDB0000123 xref: KEGG:C00037 xref: KEGG:D00011 xref: KNApSAcK:C00001361 xref: MetaCyc:GLY xref: PDBeChem:GLY xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11019925 {source="Europe PMC"} xref: PMID:11174716 {source="Europe PMC"} xref: PMID:11542461 {source="Europe PMC"} xref: PMID:11806864 {source="Europe PMC"} xref: PMID:12631515 {source="Europe PMC"} xref: PMID:12754315 {source="Europe PMC"} xref: PMID:12770151 {source="Europe PMC"} xref: PMID:12921899 {source="Europe PMC"} xref: PMID:15331688 {source="Europe PMC"} xref: PMID:15388434 {source="Europe PMC"} xref: PMID:15710237 {source="Europe PMC"} xref: PMID:16105183 {source="Europe PMC"} xref: PMID:16151895 {source="Europe PMC"} xref: PMID:16214212 {source="Europe PMC"} xref: PMID:16417482 {source="Europe PMC"} xref: PMID:16444815 {source="Europe PMC"} xref: PMID:16664855 {source="Europe PMC"} xref: PMID:16901953 {source="Europe PMC"} xref: PMID:16918424 {source="Europe PMC"} xref: PMID:16986325 {source="Europe PMC"} xref: PMID:16998855 {source="Europe PMC"} xref: PMID:17154252 {source="Europe PMC"} xref: PMID:17383967 {source="Europe PMC"} xref: PMID:17582620 {source="Europe PMC"} xref: PMID:17970719 {source="Europe PMC"} xref: PMID:18079355 {source="Europe PMC"} xref: PMID:18396796 {source="Europe PMC"} xref: PMID:18440992 {source="Europe PMC"} xref: PMID:18593588 {source="Europe PMC"} xref: PMID:18816054 {source="Europe PMC"} xref: PMID:18840508 {source="Europe PMC"} xref: PMID:19028609 {source="Europe PMC"} xref: PMID:19120667 {source="Europe PMC"} xref: PMID:19449910 {source="Europe PMC"} xref: PMID:19526731 {source="Europe PMC"} xref: PMID:19544666 {source="Europe PMC"} xref: PMID:19738917 {source="Europe PMC"} xref: PMID:19916621 {source="Europe PMC"} xref: PMID:19924257 {source="Europe PMC"} xref: PMID:21751272 {source="Europe PMC"} xref: PMID:22044190 {source="Europe PMC"} xref: PMID:22079563 {source="Europe PMC"} xref: PMID:22234938 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22293292 {source="Europe PMC"} xref: PMID:22401276 {source="Europe PMC"} xref: PMID:22434786 {source="Europe PMC"} xref: Reaxys:635782 {source="Reaxys"} xref: Wikipedia:Glycine xref: YMDB:YMDB00016 is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:64570 ! EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor relationship: has_role CHEBI:64571 ! NMDA receptor agonist relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32508 ! glycinate relationship: is_conjugate_base_of CHEBI:32507 ! glycinium relationship: is_tautomer_of CHEBI:57305 ! glycine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHMQDGOQFOQNFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.06664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(O)=O" xsd:string [Term] id: CHEBI:15440 name: squalene namespace: chebi_ontology alt_id: CHEBI:10795 alt_id: CHEBI:10843 alt_id: CHEBI:15104 alt_id: CHEBI:26746 alt_id: CHEBI:9245 def: "A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration." [] subset: 3_STAR synonym: "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" EXACT IUPAC_NAME [IUPAC] synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" RELATED [NIST_Chemistry_WebBook] synonym: "Spinacene" RELATED [KEGG_COMPOUND] synonym: "Squalene" EXACT [KEGG_COMPOUND] synonym: "squalene" EXACT [UniProt] synonym: "Supraene" RELATED [KEGG_COMPOUND] xref: Beilstein:1728920 {source="Beilstein"} xref: CAS:111-02-4 {source="KEGG COMPOUND"} xref: CAS:111-02-4 {source="ChemIDplus"} xref: CAS:111-02-4 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0000256 xref: KEGG:C00751 xref: KNApSAcK:C00003755 xref: LIPID_MAPS_instance:LMPR0106010002 {source="LIPID MAPS"} xref: MetaCyc:SQUALENE xref: PDBeChem:SQL xref: PMID:16341241 {source="Europe PMC"} xref: PMID:23625688 {source="Europe PMC"} xref: PMID:24362891 {source="Europe PMC"} xref: PMID:25286851 {source="Europe PMC"} xref: PMID:25286853 {source="Europe PMC"} xref: PMID:25987292 {source="Europe PMC"} xref: Wikipedia:Squalene is_a: CHEBI:35191 ! triterpene relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C30H50" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YYGNTYWPHWGJRM-AAJYLUCBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.39125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" xsd:string [Term] id: CHEBI: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 {source="KEGG COMPOUND"} xref: CAS:9005-80-5 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:15570 name: D-alanine namespace: chebi_ontology alt_id: CHEBI:10840 alt_id: CHEBI:12899 alt_id: CHEBI:20893 alt_id: CHEBI:4087 alt_id: CHEBI:41756 alt_id: CHEBI:41798 alt_id: CHEBI:41848 alt_id: CHEBI:41877 def: "The D-enantiomer of alanine." [] subset: 3_STAR synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC] synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI] synonym: "(R)-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "D-2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Ala" RELATED [KEGG_COMPOUND] synonym: "D-Alanin" RELATED [ChEBI] synonym: "D-Alanine" EXACT [KEGG_COMPOUND] synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI] synonym: "DAL" RELATED [PDBeChem] xref: Beilstein:1720249 {source="Beilstein"} xref: CAS:338-69-2 {source="ChemIDplus"} xref: CAS:338-69-2 {source="NIST Chemistry WebBook"} xref: CAS:338-69-2 {source="KEGG COMPOUND"} xref: DrugBank:DB01786 xref: ECMDB:ECMDB01310 xref: Gmelin:82157 {source="Gmelin"} xref: HMDB:HMDB0001310 xref: KEGG:C00133 xref: KNApSAcK:C00019654 xref: MetaCyc:D-ALANINE xref: PDBeChem:DAL xref: PMID:10977898 {source="Europe PMC"} xref: PMID:1450921 {source="Europe PMC"} xref: PMID:22005737 {source="Europe PMC"} xref: PMID:22075031 {source="Europe PMC"} xref: PMID:22123251 {source="Europe PMC"} xref: PMID:22313760 {source="Europe PMC"} xref: PMID:3275662 {source="Europe PMC"} xref: Reaxys:1720249 {source="Reaxys"} xref: YMDB:YMDB00993 is_a: CHEBI:16449 ! alanine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77881 ! EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:32435 ! D-alaninate relationship: is_conjugate_base_of CHEBI:32436 ! D-alaninium relationship: is_enantiomer_of CHEBI:16977 ! L-alanine relationship: is_tautomer_of CHEBI:57416 ! D-alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:302-01-2 {source="ChemIDplus"} xref: CAS:302-01-2 {source="KEGG COMPOUND"} xref: Gmelin:190 {source="Gmelin"} xref: KEGG:C05361 xref: UM-BBD_compID:c0651 {source="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:155837 name: tripeptide zwitterion namespace: chebi_ontology def: "A peptide zwitterion obtained from the tranfer of a proton from the carboxy group to the amino group of any tripeptide. It contains an equal number of positively-charged and negatively-charged functional groups. Major structure at pH 7.3." [] subset: 3_STAR synonym: "amino acid tripeptide zwitterion" RELATED [ChEBI] synonym: "amino acid tripeptide zwitterions" RELATED [ChEBI] synonym: "an L-amino acid tripeptide" RELATED [UniProt] synonym: "L-amino acid tripeptide zwitterion" RELATED [ChEBI] synonym: "L-amino acid tripeptide zwitterions" RELATED [ChEBI] is_a: CHEBI:60466 ! peptide zwitterion relationship: is_tautomer_of CHEBI:47923 ! tripeptide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8N3O4R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.05148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([C@@H]([NH3+])*)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*" xsd:string [Term] id: CHEBI:155903 name: copper(II) phthalocyanine is_a: CHEBI:155908 ! copper tetrapyrrole is_a: CHEBI:51585 ! metallophthalocyanine [Term] id: CHEBI:155908 name: copper tetrapyrrole is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:37403 ! copper coordination entity [Term] id: CHEBI:156062 name: chlorinated naphthalene namespace: chebi_ontology def: "A group of compounds based on the naphthalene ring system where one or more hydrogen atoms have been replaced by chlorine. The generic molecular formula is C10H8-nCln, where n = 1-8. There are 75 possible chlorinated naphthalenes and they are commonly used in the electrical industry and as additives." [] subset: 3_STAR synonym: "Chlorierte Naphthaline" RELATED [ChEBI] synonym: "chlorinated naphthalenes" RELATED [ChemIDplus] synonym: "chloronaphthalene" RELATED [ChEBI] synonym: "chloronaphthalene derivative" RELATED [ChEBI] synonym: "chloronaphthalene derivatives" RELATED [ChEBI] synonym: "chloronaphthalenes" RELATED [ChEBI] synonym: "naphthalene, chloro derivative" RELATED [ChEBI] synonym: "naphthalene, chloro derivatives" RELATED [ChEBI] synonym: "naphthalene, chloro derivs" RELATED [ChemIDplus] synonym: "naphthalenes chlores" RELATED [ChEBI] xref: CAS:70776-03-3 {source="ChemIDplus"} xref: PMID:10697135 {source="Europe PMC"} xref: PMID:14668151 {source="Europe PMC"} xref: PMID:15683156 {source="Europe PMC"} xref: PMID:15939452 {source="Europe PMC"} xref: PMID:16134358 {source="Europe PMC"} xref: PMID:29710642 {source="Europe PMC"} is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:36683 ! organochlorine compound relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:156132 name: L-thialysinium namespace: chebi_ontology def: "Major microspecies at pH 7.3." [] subset: 2_STAR synonym: "S-(2-aminoethyl)-L-cysteine" RELATED [UniProt] synonym: "S-(beta-aminoethyl)-L-cysteine" RELATED [SUBMITTER] xref: MetaCyc:S-2-AMINOETHYL-L-CYSTEINE {source="SUBMITTER"} xref: PMID:14766574 {source="SUBMITTER"} is_a: CHEBI:47910 ! S-substituted L-cysteine relationship: is_conjugate_acid_of CHEBI:497734 ! L-thialysine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H13N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHSJKUNUIHUPDF-BYPYZUCNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.06923" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([C@H](CSCC[NH3+])[NH3+])=O" xsd:string [Term] id: CHEBI:156473 name: cyclobutanes namespace: chebi_ontology def: "Cyclobutane and its derivatives formed by substitution." [] subset: 3_STAR is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:156548 name: kainate(1-) namespace: chebi_ontology def: "A dicarboxylate resulting from deprotonation of both carboxy groups of kainic acid, and protonation of its amine group. Major species at pH 7.3." [] subset: 2_STAR synonym: "kainate" RELATED [UniProt] xref: MetaCyc:CPD-22470 {source="SUBMITTER"} xref: PMID:16847640 {source="SUBMITTER"} xref: PMID:30995339 {source="SUBMITTER"} is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_base_of CHEBI:31746 ! kainic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLSMHEGGTFMBBZ-OOZYFLPDSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.09283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH2+]1C[C@@H]([C@@H]([C@H]1C(=O)[O-])CC(=O)[O-])C(=C)C" xsd:string [Term] id: CHEBI:15693 name: aldose namespace: chebi_ontology alt_id: CHEBI:13755 alt_id: CHEBI:22305 alt_id: CHEBI:2561 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] subset: 3_STAR synonym: "Aldose" EXACT [KEGG_COMPOUND] synonym: "aldoses" RELATED [ChEBI] synonym: "an aldose" RELATED [UniProt] xref: KEGG:C01370 xref: Wikipedia:Aldose is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2(CH2O)n" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:15699 name: L-homoserine namespace: chebi_ontology alt_id: CHEBI:13123 alt_id: CHEBI:21330 alt_id: CHEBI:43131 alt_id: CHEBI:6246 def: "The L-enantiomer of homoserine." [] subset: 3_STAR synonym: "(2S)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC] synonym: "2-Amino-4-hydroxybutanoic acid" RELATED [HMDB] synonym: "2-Amino-4-hydroxybutyric acid" RELATED [KEGG_COMPOUND] synonym: "Homoserine" RELATED [HMDB] synonym: "L-HOMOSERINE" EXACT [PDBeChem] synonym: "L-Homoserine" EXACT [KEGG_COMPOUND] synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721681 {source="Beilstein"} xref: CAS:672-15-1 {source="ChemIDplus"} xref: CAS:672-15-1 {source="KEGG COMPOUND"} xref: DrugBank:DB04193 xref: HMDB:HMDB0000719 xref: KEGG:C00263 xref: KNApSAcK:C00001366 xref: MetaCyc:HOMO-SER xref: PDBeChem:HSE xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1721681 {source="Reaxys"} xref: Wikipedia:Homoserine is_a: CHEBI:30653 ! homoserine relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_enantiomer_of CHEBI:30654 ! D-homoserine relationship: is_tautomer_of CHEBI:57476 ! L-homoserine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKAUYVFTDYCKQA-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.11920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.05824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCO)C(O)=O" xsd:string [Term] id: CHEBI:15705 name: L-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:13072 alt_id: CHEBI:13243 alt_id: CHEBI:13797 alt_id: CHEBI:21224 alt_id: CHEBI:6175 def: "Any alpha-amino acid having L-configuration at the alpha-carbon." [] subset: 3_STAR synonym: "L-2-Amino acid" RELATED [KEGG_COMPOUND] synonym: "L-alpha-amino acid" EXACT [IUPAC] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC] synonym: "L-alpha-amino acids" RELATED [ChEBI] synonym: "L-Amino acid" RELATED [KEGG_COMPOUND] xref: KEGG:C00151 is_a: CHEBI:33704 ! alpha-amino acid relationship: is_conjugate_acid_of CHEBI:59814 ! L-alpha-amino acid anion relationship: is_tautomer_of CHEBI:59869 ! L-alpha-amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H]([*])C(O)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="ChemIDplus"} xref: CAS:100-61-8 {source="KEGG COMPOUND"} xref: KEGG:C02299 xref: PDBeChem:1MR xref: PMID:19223035 {source="Europe PMC"} xref: PMID:23357676 {source="Europe PMC"} xref: Reaxys:741982 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:15738 name: staurosporine namespace: chebi_ontology alt_id: CHEBI:15106 alt_id: CHEBI:45788 alt_id: CHEBI:9252 subset: 3_STAR synonym: "(+)-Staurosporine" RELATED [ChemIDplus] synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC] synonym: "AM-2282" RELATED [ChemIDplus] synonym: "antibiotic AM 2282" RELATED [ChemIDplus] synonym: "Staurosporin" RELATED [ChemIDplus] synonym: "Staurosporine" EXACT [KEGG_COMPOUND] synonym: "STS" RELATED [KEGG_COMPOUND] xref: CAS:62996-74-1 {source="ChemIDplus"} xref: CAS:62996-74-1 {source="KEGG COMPOUND"} xref: DrugBank:DB02010 xref: KEGG:C02079 xref: KNApSAcK:C00018127 xref: LINCS:LSM-1103 xref: PDBeChem:STU xref: PMID:15613975 {source="Europe PMC"} xref: PMID:15682296 {source="Europe PMC"} xref: PMID:18478334 {source="Europe PMC"} xref: PMID:22363408 {source="Europe PMC"} xref: PMID:32800439 {source="Europe PMC"} xref: PMID:34428735 {source="Europe PMC"} xref: Wikipedia:Staurosporine is_a: CHEBI:37697 ! indolocarbazole alkaloid is_a: CHEBI:38165 ! organic heterooctacyclic compound relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:37700 ! EC 2.7.11.13 (protein kinase C) inhibitor relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_base_of CHEBI:57491 ! staurosporinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H26N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HKSZLNNOFSGOKW-FYTWVXJKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "466.541" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "466.20049" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O" xsd:string [Term] id: CHEBI: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 {source="NIST Chemistry WebBook"} xref: CAS:75-31-0 {source="ChemIDplus"} xref: CAS:75-31-0 {source="KEGG COMPOUND"} xref: KEGG:C06748 xref: MetaCyc:ISOPROPYLAMINE xref: PMID:23897436 {source="Europe PMC"} xref: PMID:24365708 {source="Europe PMC"} xref: Reaxys:605259 {source="Reaxys"} xref: UM-BBD_compID:c0656 {source="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 {source="Beilstein"} xref: CAS:71-47-6 {source="ChemIDplus"} xref: CAS:71-47-6 {source="NIST Chemistry WebBook"} xref: Gmelin:1006 {source="Gmelin"} xref: HMDB:HMDB0000142 xref: KEGG:C00058 xref: MetaCyc:FORMATE xref: PMID:17190852 {source="Europe PMC"} xref: PMID:3946945 {source="Europe PMC"} xref: Reaxys:1901205 {source="Reaxys"} xref: UM-BBD_compID:c0106 {source="UM-BBD"} xref: Wikipedia:Formate is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30751 ! formic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDAGIHXWWSANSR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.01744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([O-])=O" xsd:string [Term] id: CHEBI: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 {source="KEGG COMPOUND"} xref: CAS:123-72-8 {source="ChemIDplus"} xref: CAS:123-72-8 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0003543 xref: KEGG:C01412 xref: MetaCyc:BUTANAL xref: PMID:16347493 {source="Europe PMC"} xref: PMID:20833537 {source="Europe PMC"} xref: Reaxys:506061 {source="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:15756 name: hexadecanoic acid namespace: chebi_ontology alt_id: CHEBI:14730 alt_id: CHEBI:233028 alt_id: CHEBI:24540 alt_id: CHEBI:24541 alt_id: CHEBI:24542 alt_id: CHEBI:24550 alt_id: CHEBI:29889 alt_id: CHEBI:35978 alt_id: CHEBI:44952 def: "A straight-chain, sixteen-carbon, saturated long-chain fatty acid." [] subset: 3_STAR synonym: "1-hexyldecanoic acid" RELATED [HMDB] synonym: "1-Pentadecanecarboxylic acid" RELATED [ChemIDplus] synonym: "16:00" RELATED [ChEBI] synonym: "C16" RELATED [ChEBI] synonym: "C16 fatty acid" RELATED [HMDB] synonym: "C16:0" RELATED [LIPID_MAPS] synonym: "cetylic acid" RELATED [KEGG_COMPOUND] synonym: "CH3-[CH2]14-COOH" RELATED [IUPAC] synonym: "FA 16:0" RELATED [ChEBI] synonym: "Hexadecanoate" RELATED [KEGG_COMPOUND] synonym: "hexadecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexadecoic acid" RELATED [ChEBI] synonym: "Hexadecylic acid" RELATED [HMDB] synonym: "Hexadecylic acid" RELATED [KEGG_COMPOUND] synonym: "Hexaectylic acid" RELATED [HMDB] synonym: "n-hexadecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-hexadecoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Palmitate" RELATED [KEGG_COMPOUND] synonym: "PALMITIC ACID" RELATED [PDBeChem] synonym: "Palmitic acid" RELATED [KEGG_COMPOUND] synonym: "palmitic acid" RELATED [ChEBI] synonym: "Palmitinic acid" RELATED [HMDB] synonym: "Palmitinsaeure" RELATED [ChEBI] synonym: "Pentadecanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:607489 {source="Beilstein"} xref: CAS:57-10-3 {source="NIST Chemistry WebBook"} xref: CAS:57-10-3 {source="ChemIDplus"} xref: CAS:57-10-3 {source="KEGG COMPOUND"} xref: DrugBank:DB03796 xref: Gmelin:190200 {source="Gmelin"} xref: HMDB:HMDB0000220 xref: KEGG:C00249 xref: KEGG:D05341 xref: KNApSAcK:C00001233 xref: KNApSAcK:C00030479 xref: LIPID_MAPS_instance:LMFA01010001 {source="LIPID MAPS"} xref: MetaCyc:PALMITATE xref: PDBeChem:PLM xref: PMID:12492626 {source="Europe PMC"} xref: PMID:15357969 {source="ChEMBL"} xref: PMID:1589452 {source="Europe PMC"} xref: PMID:16509590 {source="ChEMBL"} xref: PMID:16884313 {source="ChEMBL"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17502136 {source="ChEMBL"} xref: PMID:20001317 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:28600633 {source="Europe PMC"} xref: PPDB:1336 xref: Reaxys:607489 {source="Reaxys"} xref: Wikipedia:Palmitic_acid is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77119 ! EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:7896 ! hexadecanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IPCSVZSSVZVIGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.42410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(O)=O" 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 {source="Beilstein"} xref: Beilstein:6060047 {source="Beilstein"} xref: CAS:59-92-7 {source="NIST Chemistry WebBook"} xref: CAS:59-92-7 {source="ChemIDplus"} xref: CAS:59-92-7 {source="KEGG COMPOUND"} xref: COMe:MOL000169 xref: Drug_Central:1567 {source="DrugCentral"} xref: DrugBank:DB01235 xref: Gmelin:365846 {source="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 {source="Europe PMC"} xref: PMID:22491024 {source="Europe PMC"} xref: PMID:22592937 {source="Europe PMC"} xref: PMID:23038403 {source="Europe PMC"} xref: PMID:23127496 {source="Europe PMC"} xref: PMID:23196068 {source="Europe PMC"} xref: PMID:23206800 {source="Europe PMC"} xref: PMID:23211937 {source="Europe PMC"} xref: PMID:23357114 {source="Europe PMC"} xref: PMID:23389842 {source="Europe PMC"} xref: PMID:23389938 {source="Europe PMC"} xref: PMID:23390548 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: PMID:8301021 {source="Europe PMC"} xref: Reaxys:2215169 {source="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:75771 ! mouse metabolite 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:157668 name: carbocyclic fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion containing a ring composed of carbon atoms. Major microspecies at pH 7.3" [] subset: 2_STAR synonym: "carbocyclic fatty acid" RELATED [UniProt] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:35744 ! carbocyclic fatty acid [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 {source="Beilstein"} xref: CAS:75-09-2 {source="NIST Chemistry WebBook"} xref: CAS:75-09-2 {source="ChemIDplus"} xref: CAS:75-09-2 {source="KEGG COMPOUND"} xref: Gmelin:1302 {source="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 {source="Europe PMC"} xref: PMID:19091298 {source="Europe PMC"} xref: PMID:8465711 {source="Europe PMC"} xref: Reaxys:1730800 {source="Reaxys"} xref: UM-BBD_compID:c0233 {source="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:157693 name: 3-(3,4-substituted-phenyl)-1,1-dimethylurea namespace: chebi_ontology def: "A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a phenyl group which carries two unspecified groups at positions 3 and 4 of the phenyl ring." [] subset: 3_STAR synonym: "3-(3,4-substituted-phenyl)-1,1-dimethylureas" RELATED [ChEBI] synonym: "a 1,1-dimethyl-3-phenylurea" RELATED [UniProt] synonym: "N'-(3,4-substituted-phenyl)-N,N-dimethylurea" RELATED [ChEBI] synonym: "N'-(3,4-substituted-phenyl)-N,N-dimethylureas" RELATED [ChEBI] xref: MetaCyc:11-Dimethyl-3-Phenylureas xref: PMID:24123738 {source="SUBMITTER"} is_a: CHEBI:134043 ! phenylureas property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10N2OR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.07931" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)NC1=CC([*])=C([*])C=C1" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:108-91-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031404 xref: KEGG:C00571 xref: MetaCyc:CPD-303 xref: PDBeChem:HAI xref: PMID:14726272 {source="Europe PMC"} xref: PMID:7766708 {source="Europe PMC"} xref: Reaxys:471175 {source="Reaxys"} xref: UM-BBD_compID:c0690 {source="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:157770 name: short-chain primary fatty alcohol namespace: chebi_ontology def: "Any primary fatty alcohol with a chain length less than 6 carbons." [] subset: 2_STAR is_a: CHEBI:142622 ! primary fatty 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)*" 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 {source="Beilstein"} xref: CAS:156-80-9 {source="ChemIDplus"} xref: DrugBank:DB02201 xref: Gmelin:141932 {source="Gmelin"} xref: KEGG:C00383 xref: PDBeChem:MLI xref: Reaxys:3904386 {source="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 {source="Beilstein"} xref: CAS:157-06-2 {source="NIST Chemistry WebBook"} xref: CAS:157-06-2 {source="ChemIDplus"} xref: CAS:157-06-2 {source="KEGG COMPOUND"} xref: DrugBank:DB04027 xref: Gmelin:364938 {source="Gmelin"} xref: HMDB:HMDB0003416 xref: KEGG:C00792 xref: MetaCyc:CPD-220 xref: PDBeChem:DAR xref: PMID:15540275 {source="Europe PMC"} xref: PMID:15723827 {source="Europe PMC"} xref: PMID:16912865 {source="Europe PMC"} xref: PMID:19651461 {source="Europe PMC"} xref: PMID:22518022 {source="Europe PMC"} xref: Reaxys:1725412 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:29016 ! arginine relationship: has_role CHEBI:65053 ! EC 4.1.1.19 (arginine decarboxylase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32688 ! D-argininate relationship: is_conjugate_base_of CHEBI:32689 ! D-argininium(1+) relationship: is_enantiomer_of CHEBI:16467 ! L-arginine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.11168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CCCNC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:123-51-3 {source="NIST Chemistry WebBook"} xref: CAS:123-51-3 {source="ChemIDplus"} xref: CAS:123-51-3 {source="KEGG COMPOUND"} xref: DrugBank:DB02296 xref: Gmelin:49460 {source="Gmelin"} xref: HMDB:HMDB0006007 xref: KEGG:C07328 xref: PMID:23043843 {source="Europe PMC"} xref: PMID:23698045 {source="Europe PMC"} xref: PMID:24487533 {source="Europe PMC"} xref: PMID:24767042 {source="Europe PMC"} xref: PMID:24804072 {source="Europe PMC"} xref: PMID:24862930 {source="Europe PMC"} xref: Reaxys:1718835 {source="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 {source="Beilstein"} xref: CAS:506-32-1 {source="KEGG COMPOUND"} xref: CAS:506-32-1 {source="ChemIDplus"} xref: CAS:506-32-1 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04557 xref: Gmelin:58972 {source="Gmelin"} xref: HMDB:HMDB0001043 xref: KEGG:C00219 xref: KNApSAcK:C00000388 xref: LIPID_MAPS_instance:LMFA01030001 {source="LIPID MAPS"} xref: MetaCyc:ARACHIDONIC_ACID xref: PDBeChem:ACD xref: PMID:15129302 {source="Europe PMC"} xref: PMID:18931599 {source="Europe PMC"} xref: PMID:18973997 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:2820055 {source="Europe PMC"} xref: Reaxys:1913991 {source="Reaxys"} xref: Wikipedia:Arachidonic_acid is_a: CHEBI:36009 ! ω−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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:15858 name: bromide namespace: chebi_ontology alt_id: CHEBI:13918 alt_id: CHEBI:3178 alt_id: CHEBI:49515 subset: 3_STAR synonym: "Br(-)" RELATED [IUPAC] synonym: "Br-" RELATED [KEGG_COMPOUND] synonym: "Bromide" EXACT [KEGG_COMPOUND] synonym: "bromide" EXACT [UniProt] synonym: "bromide" EXACT IUPAC_NAME [IUPAC] synonym: "BROMIDE ION" RELATED [PDBeChem] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "bromine anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3587179 {source="Beilstein"} xref: CAS:24959-67-9 {source="NIST Chemistry WebBook"} xref: CAS:24959-67-9 {source="ChemIDplus"} xref: CAS:24959-67-9 {source="KEGG COMPOUND"} xref: Gmelin:14908 {source="Gmelin"} xref: KEGG:C00720 xref: KEGG:C01324 xref: PDBeChem:BR is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36896 ! monoatomic bromine relationship: is_conjugate_base_of CHEBI:47266 ! hydrogen bromide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CPELXLSAUQHCOX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.90400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91889" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Br-]" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:75-04-7 {source="KEGG COMPOUND"} xref: CAS:75-04-7 {source="NIST Chemistry WebBook"} xref: CAS:75-04-7 {source="ChemIDplus"} xref: Gmelin:897 {source="Gmelin"} xref: HMDB:HMDB0013231 xref: KEGG:C00797 xref: MetaCyc:ETHANAMINE xref: PDBeChem:NEH xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11074065 {source="Europe PMC"} xref: Reaxys:505933 {source="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 {source="Beilstein"} xref: CAS:108-95-2 {source="NIST Chemistry WebBook"} xref: CAS:108-95-2 {source="ChemIDplus"} xref: CAS:108-95-2 {source="KEGG COMPOUND"} xref: Drug_Central:4266 {source="DrugCentral"} xref: DrugBank:DB03255 xref: Gmelin:2794 {source="Gmelin"} xref: HMDB:HMDB0000228 xref: KEGG:C00146 xref: KEGG:C15584 xref: KEGG:D00033 xref: KEGG:D06536 xref: KNApSAcK:C00002664 xref: PDBeChem:IPH xref: PMID:12058733 {source="Europe PMC"} xref: PMID:16953321 {source="Europe PMC"} xref: PMID:17852157 {source="Europe PMC"} xref: PMID:19029204 {source="Europe PMC"} xref: PMID:20886261 {source="Europe PMC"} xref: PMID:21492257 {source="Europe PMC"} xref: PMID:21689881 {source="Europe PMC"} xref: PMID:21809019 {source="Europe PMC"} xref: PMID:21822930 {source="Europe PMC"} xref: Reaxys:969616 {source="Reaxys"} xref: UM-BBD_compID:c0128 {source="UM-BBD"} xref: Wikipedia:Phenol is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:50526 ! phenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISWSIDIOOBJBQZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.11120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1" xsd:string [Term] id: CHEBI:15889 name: sterol namespace: chebi_ontology alt_id: CHEBI:13688 alt_id: CHEBI:15114 alt_id: CHEBI:26771 alt_id: CHEBI:9266 def: "Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain)." [] subset: 3_STAR synonym: "3-hydroxysteroids" RELATED [ChEBI] synonym: "a sterol" RELATED [UniProt] synonym: "Sterol" EXACT [KEGG_COMPOUND] synonym: "sterols" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00370 xref: LIPID_MAPS_class:LMST01 {source="LIPID MAPS"} xref: MetaCyc:Sterols xref: Wikipedia:Sterol is_a: CHEBI:36834 ! 3-hydroxy steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H31OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "275.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "275.23749" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O)C" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:15903 name: beta-D-glucose namespace: chebi_ontology alt_id: CHEBI:10397 alt_id: CHEBI:12373 alt_id: CHEBI:22795 alt_id: CHEBI:41140 def: "D-Glucopyranose with beta configuration at the anomeric centre." [] subset: 3_STAR synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "BETA-D-GLUCOSE" EXACT [PDBeChem] synonym: "beta-D-Glucose" EXACT [KEGG_COMPOUND] synonym: "beta-D-glucose" EXACT [UniProt] synonym: "WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1281607 {source="Beilstein"} xref: CAS:492-61-5 {source="NIST Chemistry WebBook"} xref: CAS:492-61-5 {source="ChemIDplus"} xref: CAS:492-61-5 {source="KEGG COMPOUND"} xref: Drug_Central:845 {source="DrugCentral"} xref: DrugBank:DB02379 xref: GlyGen:G71142DF xref: GlyTouCan:G71142DF xref: Gmelin:648637 {source="Gmelin"} xref: KEGG:C00221 xref: PDBeChem:BGC xref: PMID:19443021 {source="Europe PMC"} xref: PMID:25568069 {source="Europe PMC"} xref: PMID:31537530 {source="Europe PMC"} xref: Reaxys:1281607 {source="Reaxys"} is_a: CHEBI:4167 ! D-glucopyranose relationship: has_role CHEBI:53000 ! epitope relationship: is_enantiomer_of CHEBI:37631 ! beta-L-glucose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQZGKKKJIJFFOK-VFUOTHLCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:15904 name: long-chain fatty acid namespace: chebi_ontology alt_id: CHEBI:13655 alt_id: CHEBI:14529 alt_id: CHEBI:25075 alt_id: CHEBI:6528 def: "A fatty acid with a chain length ranging from C13 to C22." [] subset: 3_STAR synonym: "Higher fatty acid" RELATED [KEGG_COMPOUND] synonym: "LCFA" RELATED [ChEBI] synonym: "LCFAs" RELATED [ChEBI] synonym: "Long-chain fatty acid" EXACT [KEGG_COMPOUND] synonym: "long-chain fatty acids" RELATED [ChEBI] xref: KEGG:C00638 is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:57560 ! long-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:1912-24-9 {source="ChemIDplus"} xref: CAS:1912-24-9 {source="KEGG COMPOUND"} xref: CAS:1912-24-9 {source="NIST Chemistry WebBook"} xref: DrugBank:DB07392 xref: HMDB:HMDB0041830 xref: KEGG:C06551 xref: LINCS:LSM-18990 xref: MetaCyc:ATRAZINE xref: PDBeChem:ATZ xref: PMID:24211529 {source="Europe PMC"} xref: PMID:24239819 {source="Europe PMC"} xref: PMID:24246238 {source="Europe PMC"} xref: PPDB:43 xref: Reaxys:612020 {source="Reaxys"} xref: UM-BBD_compID:c0002 {source="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-carboxylpyridine" RELATED [ChemIDplus] synonym: "3-carboxypyridine" RELATED [NIST_Chemistry_WebBook] synonym: "3-pyridinecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "3-Pyridylcarboxylic acid" RELATED [HMDB] synonym: "acide nicotinique" RELATED INN [WHO_MedNet] synonym: "acido nicotinico" RELATED INN [WHO_MedNet] synonym: "acidum nicotinicum" RELATED INN [WHO_MedNet] synonym: "anti-pellagra vitamin" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI] synonym: "m-pyridinecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Niacin" RELATED [KEGG_COMPOUND] synonym: "niacin (b3)" RELATED [] synonym: "Niacor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Niaspan" RELATED BRAND_NAME [KEGG_DRUG] synonym: "NICOTINIC ACID" EXACT [PDBeChem] synonym: "Nicotinic acid" EXACT [KEGG_COMPOUND] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nicotinic acid" RELATED INN [WHO_MedNet] synonym: "Nicotinsaure" RELATED [ChemIDplus] synonym: "Nikotinsaeure" RELATED [ChEBI] synonym: "P.P. factor" RELATED [NIST_Chemistry_WebBook] synonym: "pellagra preventive factor" RELATED [NIST_Chemistry_WebBook] synonym: "PP factor" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-carboxylique-3" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChEBI] xref: AGR:IND607088605 {source="Europe PMC"} xref: Beilstein:109591 {source="Beilstein"} xref: CAS:59-67-6 {source="KEGG COMPOUND"} xref: CAS:59-67-6 {source="ChemIDplus"} xref: CAS:59-67-6 {source="NIST Chemistry WebBook"} xref: Chemspider:913 xref: Drug_Central:2835 {source="DrugCentral"} xref: DrugBank:DB00627 xref: FooDB:FDB001014 xref: Gmelin:3340 {source="Gmelin"} xref: HMDB:HMDB0001488 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3757 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3772 xref: KEGG:C00253 xref: KEGG:D00049 xref: KNApSAcK:C00000208 xref: LINCS:LSM-4676 xref: MetaCyc:NIACINE xref: PDBeChem:NIO xref: PMID:10540864 {source="Europe PMC"} xref: PMID:113218 {source="Europe PMC"} xref: PMID:12563315 {source="Europe PMC"} xref: PMID:12789870 {source="Europe PMC"} xref: PMID:135660 {source="Europe PMC"} xref: PMID:14550884 {source="Europe PMC"} xref: PMID:15037193 {source="Europe PMC"} xref: PMID:15183629 {source="Europe PMC"} xref: PMID:15205990 {source="Europe PMC"} xref: PMID:15311728 {source="Europe PMC"} xref: PMID:15627518 {source="Europe PMC"} xref: PMID:15651982 {source="Europe PMC"} xref: PMID:16018787 {source="Europe PMC"} xref: PMID:16172771 {source="Europe PMC"} xref: PMID:16322787 {source="Europe PMC"} xref: PMID:16400392 {source="Europe PMC"} xref: PMID:16449845 {source="Europe PMC"} xref: PMID:16767301 {source="Europe PMC"} xref: PMID:16877271 {source="Europe PMC"} xref: PMID:16945375 {source="Europe PMC"} xref: PMID:18037924 {source="Europe PMC"} xref: PMID:182198 {source="Europe PMC"} xref: PMID:186078 {source="Europe PMC"} xref: PMID:18993152 {source="Europe PMC"} xref: PMID:18996527 {source="Europe PMC"} xref: PMID:19369827 {source="Europe PMC"} xref: PMID:19592242 {source="Europe PMC"} xref: PMID:19678716 {source="Europe PMC"} xref: PMID:19779335 {source="Europe PMC"} xref: PMID:20979384 {source="Europe PMC"} xref: PMID:21632263 {source="Europe PMC"} xref: PMID:22116693 {source="Europe PMC"} xref: PMID:22155410 {source="Europe PMC"} xref: PMID:22229411 {source="Europe PMC"} xref: PMID:22366213 {source="Europe PMC"} xref: PMID:22458880 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24029555 {source="Europe PMC"} xref: PMID:24568240 {source="Europe PMC"} xref: PMID:24675661 {source="Europe PMC"} xref: PMID:24848081 {source="Europe PMC"} xref: PMID:24975217 {source="Europe PMC"} xref: PMID:25040591 {source="Europe PMC"} xref: PMID:25241762 {source="Europe PMC"} xref: PMID:25429652 {source="Europe PMC"} xref: PMID:32954525 {source="Europe PMC"} xref: PMID:33273654 {source="Europe PMC"} xref: PMID:33932650 {source="Europe PMC"} xref: PMID:34066686 {source="Europe PMC"} xref: PMID:34085526 {source="Europe PMC"} xref: PMID:34117670 {source="Europe PMC"} xref: PMID:4033386 {source="Europe PMC"} xref: PMID:4259917 {source="Europe PMC"} xref: PMID:582105 {source="Europe PMC"} xref: PMID:699281 {source="Europe PMC"} xref: PMID:7217784 {source="Europe PMC"} xref: PMID:7581845 {source="Europe PMC"} xref: PMID:8306147 {source="Europe PMC"} xref: PMID:8423912 {source="Europe PMC"} xref: PMID:8679452 {source="Europe PMC"} xref: PMID:9107536 {source="Europe PMC"} xref: Reaxys:109591 {source="Reaxys"} xref: Wikipedia:Niacin is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite relationship: has_role CHEBI:84264 ! EC 3.5.1.19 (nicotinamidase) inhibitor relationship: is_conjugate_acid_of CHEBI:32544 ! nicotinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVNIIMVLHYAWGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.10944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccnc1" xsd:string property_value: IAO:0000118 "niacin" xsd:string property_value: IAO:0000118 "nicotinic acid" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): colour. 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 {source="Beilstein"} xref: CAS:502-65-8 {source="ChemIDplus"} xref: CAS:502-65-8 {source="KEGG COMPOUND"} xref: Codex:\:160e xref: COMe:MOL000048 xref: Drug_Central:4617 {source="DrugCentral"} xref: Europe:\:160d xref: HMDB:HMDB0003000 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3134 xref: KEGG:C05432 xref: KNApSAcK:C00000911 xref: LIPID_MAPS_instance:LMPR01070257 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-114 xref: PDBeChem:LYC xref: PMID:10443333 {source="Europe PMC"} xref: PMID:10493308 {source="Europe PMC"} xref: PMID:10620348 {source="Europe PMC"} xref: PMID:10720168 {source="Europe PMC"} xref: PMID:10837319 {source="Europe PMC"} xref: PMID:11117277 {source="Europe PMC"} xref: PMID:11137891 {source="Europe PMC"} xref: PMID:12239422 {source="Europe PMC"} xref: PMID:12726756 {source="Europe PMC"} xref: PMID:12792623 {source="Europe PMC"} xref: PMID:12910307 {source="Europe PMC"} xref: PMID:13129444 {source="Europe PMC"} xref: PMID:15054415 {source="Europe PMC"} xref: PMID:15065899 {source="Europe PMC"} xref: PMID:15341191 {source="Europe PMC"} xref: PMID:1550343 {source="Europe PMC"} xref: PMID:15830922 {source="Europe PMC"} xref: PMID:16194683 {source="Europe PMC"} xref: PMID:16549453 {source="Europe PMC"} xref: PMID:24397737 {source="Europe PMC"} xref: PMID:7616301 {source="Europe PMC"} xref: PMID:9100211 {source="Europe PMC"} xref: Reaxys:1730097 {source="Reaxys"} xref: Wikipedia:Lycopene is_a: CHEBI:23044 ! carotenoid 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: hasSynonym "lycopenes" xsd:string 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 property_value: IAO:0000118 "lycopene" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:15956 name: biotin namespace: chebi_ontology alt_id: CHEBI:13905 alt_id: CHEBI:22882 alt_id: CHEBI:22884 alt_id: CHEBI:3108 alt_id: CHEBI:41236 def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." [] subset: 3_STAR synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [HMDB] synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [HMDB] synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [HMDB] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "BIOTIN" EXACT [PDBeChem] synonym: "biotin" RELATED INN [WHO_MedNet] synonym: "biotina" RELATED INN [WHO_MedNet] synonym: "biotine" RELATED INN [WHO_MedNet] synonym: "biotinum" RELATED INN [WHO_MedNet] synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [HMDB] synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [HMDB] synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [HMDB] synonym: "Coenzyme R" RELATED [KEGG_COMPOUND] synonym: "D-(+)-biotin" RELATED [NIST_Chemistry_WebBook] synonym: "D-Biotin" RELATED [KEGG_COMPOUND] synonym: "vitamin B7" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin H" RELATED [KEGG_COMPOUND] xref: Beilstein:86838 {source="Beilstein"} xref: CAS:58-85-5 {source="NIST Chemistry WebBook"} xref: CAS:58-85-5 {source="KEGG COMPOUND"} xref: CAS:58-85-5 {source="ChemIDplus"} xref: Chemspider:149962 xref: COMe:MOL000144 xref: Drug_Central:373 {source="DrugCentral"} xref: DrugBank:DB00121 xref: FooDB:FDB014510 xref: Gmelin:1918703 {source="Gmelin"} xref: HMDB:HMDB0000030 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3762 xref: KEGG:C00120 xref: KEGG:D00029 xref: KNApSAcK:C00000756 xref: LINCS:LSM-3994 xref: MetaCyc:BIOTIN xref: PDBeChem:BTN xref: PMCID:PMC8089577 {source="Europe PMC"} xref: PMID:10064317 {source="Europe PMC"} xref: PMID:10215065 {source="Europe PMC"} xref: PMID:10577274 {source="Europe PMC"} xref: PMID:11435506 {source="Europe PMC"} xref: PMID:11481419 {source="Europe PMC"} xref: PMID:11800048 {source="Europe PMC"} xref: PMID:12055344 {source="Europe PMC"} xref: PMID:12070309 {source="Europe PMC"} xref: PMID:12603856 {source="Europe PMC"} xref: PMID:12803839 {source="Europe PMC"} xref: PMID:15012185 {source="Europe PMC"} xref: PMID:15202718 {source="Europe PMC"} xref: PMID:15272000 {source="Europe PMC"} xref: PMID:15690449 {source="Europe PMC"} xref: PMID:15863846 {source="Europe PMC"} xref: PMID:15899401 {source="Europe PMC"} xref: PMID:15992684 {source="Europe PMC"} xref: PMID:16011464 {source="Europe PMC"} xref: PMID:16195795 {source="Europe PMC"} xref: PMID:16419467 {source="Europe PMC"} xref: PMID:16676358 {source="Europe PMC"} xref: PMID:16677798 {source="Europe PMC"} xref: PMID:16704206 {source="Europe PMC"} xref: PMID:16769720 {source="Europe PMC"} xref: PMID:17297119 {source="Europe PMC"} xref: PMID:1814646 {source="Europe PMC"} xref: PMID:18202531 {source="Europe PMC"} xref: PMID:18452485 {source="Europe PMC"} xref: PMID:18509457 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19319844 {source="Europe PMC"} xref: PMID:19727438 {source="Europe PMC"} xref: PMID:19928962 {source="Europe PMC"} xref: PMID:20967359 {source="Europe PMC"} xref: PMID:20974274 {source="Europe PMC"} xref: PMID:2100006 {source="Europe PMC"} xref: PMID:21248194 {source="Europe PMC"} xref: PMID:21356565 {source="Europe PMC"} xref: PMID:21373679 {source="Europe PMC"} xref: PMID:21596550 {source="Europe PMC"} xref: PMID:21871906 {source="Europe PMC"} xref: PMID:25515858 {source="Europe PMC"} xref: PMID:33346513 {source="Europe PMC"} xref: PMID:33461365 {source="Europe PMC"} xref: PMID:34077272 {source="Europe PMC"} xref: PMID:8333586 {source="Europe PMC"} xref: PMID:8750932 {source="Europe PMC"} xref: PMID:9022537 {source="Europe PMC"} xref: PMID:9038855 {source="Europe PMC"} xref: PMID:9094878 {source="Europe PMC"} xref: PMID:9164991 {source="Europe PMC"} xref: PMID:9176832 {source="Europe PMC"} xref: PMID:9371938 {source="Europe PMC"} xref: PMID:9416479 {source="Europe PMC"} xref: Reaxys:86838 {source="Reaxys"} xref: Wikipedia:Biotin is_a: CHEBI:176841 ! vitamin B7 is_a: CHEBI:51570 ! biotins relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:26348 ! prosthetic group relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:57586 ! biotinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YBJHBAHKTGYVGT-ZKWXMUAHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.31172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.08816" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" xsd:string property_value: IAO:0000118 "biotin" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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 {source="KEGG COMPOUND"} xref: CAS:100-88-9 {source="ChemIDplus"} xref: CAS:100-88-9 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0031340 xref: KEGG:C02824 xref: KEGG:D02442 xref: PMID:23559823 {source="Europe PMC"} xref: PMID:4199201 {source="Europe PMC"} xref: PMID:973466 {source="Europe PMC"} xref: Reaxys:2208885 {source="Reaxys"} xref: UM-BBD_compID:c0689 {source="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 {source="Beilstein"} xref: CAS:6893-26-1 {source="NIST Chemistry WebBook"} xref: CAS:6893-26-1 {source="ChemIDplus"} xref: CAS:6893-26-1 {source="KEGG COMPOUND"} xref: DrugBank:DB02517 xref: Gmelin:201189 {source="Gmelin"} xref: HMDB:HMDB0003339 xref: KEGG:C00217 xref: KNApSAcK:C00019577 xref: MetaCyc:D-GLT xref: PDBeChem:DGL xref: Reaxys:1723800 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18237 ! glutamic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:16015 ! L-glutamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:15986 name: polynucleotide namespace: chebi_ontology alt_id: CHEBI:13672 alt_id: CHEBI:14859 alt_id: CHEBI:8312 def: "A nucleobase-containing molecular entity with a polymeric structure comprised of a linear sequence of 13 or more nucleotide residues." [] subset: 3_STAR synonym: "Polynucleotide" EXACT [KEGG_COMPOUND] synonym: "polynucleotides" RELATED [ChEBI] xref: KEGG:C00419 is_a: CHEBI:33695 ! information biomacromolecule is_a: CHEBI:61120 ! nucleobase-containing molecular entity relationship: has_part CHEBI:50319 ! nucleotide residue property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8O6PR)n.C10H17O10PR2" xsd:string [Term] id: CHEBI:16000 name: ethanolamine namespace: chebi_ontology alt_id: CHEBI:14223 alt_id: CHEBI:23979 alt_id: CHEBI:272066 alt_id: CHEBI:42323 alt_id: CHEBI:4880 def: "A member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol." [] subset: 3_STAR synonym: "1-amino-2-hydroxyethane" RELATED [ChemIDplus] synonym: "2-amino-1-ethanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Amino-ethanol" RELATED [ChEMBL] synonym: "2-aminoethan-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-aminoethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Hydroxyethylamine" RELATED [KEGG_COMPOUND] synonym: "Aethanolamin" RELATED [ChemIDplus] synonym: "Aminoethanol" RELATED [KEGG_COMPOUND] synonym: "beta-aminoethanol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-aminoethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-ethanolamine" RELATED [NIST_Chemistry_WebBook] synonym: "beta-hydroxyethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "colamine" RELATED [ChemIDplus] synonym: "ETA" RELATED [ChEBI] synonym: "Ethanolamine" EXACT [KEGG_COMPOUND] synonym: "glycinol" RELATED [ChemIDplus] synonym: "Hea" RELATED [IUPAC] synonym: "MEA" RELATED [ChemIDplus] synonym: "MONOETHANOLAMINE" RELATED [ChEMBL] synonym: "monoethanolamine" RELATED [ChemIDplus] xref: Beilstein:505944 {source="Beilstein"} xref: CAS:141-43-5 {source="ChemIDplus"} xref: CAS:141-43-5 {source="NIST Chemistry WebBook"} xref: CAS:141-43-5 {source="KEGG COMPOUND"} xref: DrugBank:DB03994 xref: Gmelin:1650 {source="Gmelin"} xref: HMDB:HMDB0000149 xref: KEGG:C00189 xref: KEGG:D05074 xref: KNApSAcK:C00007279 xref: PDBeChem:ETA xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12834252 {source="Europe PMC"} xref: PMID:15149650 {source="ChEMBL"} xref: PMID:24023812 {source="Europe PMC"} xref: PMID:3654008 {source="Europe PMC"} xref: PMID:6196640 {source="Europe PMC"} xref: PMID:6708049 {source="ChEMBL"} xref: Reaxys:505944 {source="Reaxys"} xref: UM-BBD_compID:c0594 {source="UM-BBD"} xref: Wikipedia:Ethanolamine is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:32877 ! primary amine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:57603 ! ethanolaminium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HZAXFHJVJLSVMW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.08312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCO" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: Gmelin:362716 {source="Gmelin"} xref: KEGG:C00256 xref: MetaCyc:D-LACTATE xref: Reaxys:4655978 {source="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 {source="Gmelin"} xref: KEGG:C07294 xref: UM-BBD_compID:c0752 {source="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 {source="KEGG COMPOUND"} xref: KEGG:C00409 xref: KNApSAcK:C00001258 xref: PDBeChem:MEE xref: UM-BBD_compID:c0238 {source="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 {source="Beilstein"} xref: BPDB:2297 xref: CAS:56-86-0 {source="NIST Chemistry WebBook"} xref: CAS:56-86-0 {source="ChemIDplus"} xref: CAS:56-86-0 {source="KEGG COMPOUND"} xref: Drug_Central:1310 {source="DrugCentral"} xref: DrugBank:DB00142 xref: Gmelin:3502 {source="Gmelin"} xref: HMDB:HMDB0000148 xref: KEGG:C00025 xref: KEGG:D00007 xref: KNApSAcK:C00001358 xref: LINCS:LSM-36375 xref: MetaCyc:GLT xref: PDBeChem:GLU_LFOH xref: PMID:15739367 {source="Europe PMC"} xref: PMID:15930465 {source="Europe PMC"} xref: PMID:16719819 {source="Europe PMC"} xref: PMID:16892196 {source="Europe PMC"} xref: PMID:19581495 {source="Europe PMC"} xref: PMID:22219301 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:1723801 {source="Reaxys"} xref: Wikipedia:L-Glutamic_Acid is_a: CHEBI:18237 ! glutamic acid is_a: CHEBI:24318 ! glutamine family amino acid relationship: has_role CHEBI:173085 ! ferroptosis inducer relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29985 ! L-glutamate(1-) relationship: is_enantiomer_of CHEBI:15966 ! D-glutamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:58-15-1 {source="KEGG DRUG"} xref: CAS:58-15-1 {source="KEGG COMPOUND"} xref: CAS:58-15-1 {source="ChemIDplus"} xref: CAS:58-15-1 {source="NIST Chemistry WebBook"} xref: CAS:58-15-1 {source="DrugBank"} xref: Drug_Central:171 {source="DrugCentral"} xref: DrugBank:DB01424 xref: Gmelin:103164 {source="Gmelin"} xref: HMDB:HMDB0015493 xref: KEGG:C07539 xref: KEGG:D00556 xref: LINCS:LSM-20000 xref: PMID:23603897 {source="Europe PMC"} xref: PMID:23727364 {source="Europe PMC"} xref: PMID:24428683 {source="Europe PMC"} xref: Reaxys:222626 {source="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 {source="KEGG COMPOUND"} xref: CAS:79-46-9 {source="NIST Chemistry WebBook"} xref: KEGG:C02116 xref: MetaCyc:CPD-244 xref: PDBeChem:NIS xref: PMID:1934149 {source="Europe PMC"} xref: PMID:21860502 {source="Europe PMC"} xref: PMID:22319232 {source="Europe PMC"} xref: PMID:25892624 {source="Europe PMC"} xref: Reaxys:1740684 {source="Reaxys"} xref: UM-BBD_compID:c0555 {source="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 {source="Beilstein"} xref: CAS:71-30-7 {source="KEGG COMPOUND"} xref: CAS:71-30-7 {source="NIST Chemistry WebBook"} xref: CAS:71-30-7 {source="ChemIDplus"} xref: Gmelin:82472 {source="Gmelin"} xref: HMDB:HMDB0000630 xref: KEGG:C00380 xref: KNApSAcK:C00001498 xref: MetaCyc:CYTOSINE xref: PDBeChem:CYT xref: PMID:14253484 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:7877593 {source="Europe PMC"} xref: Reaxys:2637 {source="Reaxys"} xref: Wikipedia:Cytosine is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OPTASPLRGRRNAP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "111.10212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.04326" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1cc[nH]c(=O)n1" xsd:string [Term] id: CHEBI:16042 name: halide anion namespace: chebi_ontology alt_id: CHEBI:14384 alt_id: CHEBI:5605 def: "A monoatomic monoanion resulting from the addition of an electron to any halogen atom." [] subset: 3_STAR synonym: "a halide anion" RELATED [UniProt] synonym: "Halide" RELATED [KEGG_COMPOUND] synonym: "halide anions" RELATED [ChEBI] synonym: "halide ions" EXACT IUPAC_NAME [IUPAC] synonym: "halide(1-)" RELATED [ChEBI] synonym: "halides" RELATED [ChEBI] synonym: "halogen anion" RELATED [ChEBI] synonym: "HX" RELATED [KEGG_COMPOUND] xref: KEGG:C00462 is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:79389 ! monovalent inorganic anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "X" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*-]" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:115-07-1 {source="KEGG COMPOUND"} xref: CAS:115-07-1 {source="NIST Chemistry WebBook"} xref: CAS:115-07-1 {source="ChemIDplus"} xref: Gmelin:852 {source="Gmelin"} xref: KEGG:C11505 xref: MetaCyc:PROPENE xref: PMID:24242248 {source="Europe PMC"} xref: PMID:24504669 {source="Europe PMC"} xref: Reaxys:1696878 {source="Reaxys"} xref: UM-BBD_compID:c0067 {source="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:16066 name: 11-cis-retinal namespace: chebi_ontology alt_id: CHEBI:11311 alt_id: CHEBI:19119 alt_id: CHEBI:727 def: "A retinal having 2E,4Z,6E,8E-double bond geometry." [] subset: 3_STAR synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC] synonym: "11-cis-Retinal" EXACT [KEGG_COMPOUND] synonym: "11-cis-retinal" EXACT IUPAC_NAME [IUPAC] synonym: "11-cis-retinal" EXACT [ChEBI] synonym: "11-cis-retinal" EXACT [UniProt] synonym: "11-cis-Retinene" RELATED [KEGG_COMPOUND] synonym: "11-cis-retinene" RELATED [ChEBI] synonym: "11-cis-Vitamin A aldehyde" RELATED [KEGG_COMPOUND] synonym: "11-cis-vitamin A aldehyde" RELATED [ChEBI] xref: CAS:564-87-4 {source="HMDB"} xref: HMDB:HMDB0002152 xref: KEGG:C02110 xref: LIPID_MAPS_instance:LMPR01090003 {source="LIPID MAPS"} xref: MetaCyc:CPD-881 xref: PMID:10655150 {source="Europe PMC"} xref: PMID:11161734 {source="Europe PMC"} xref: PMID:11390257 {source="Europe PMC"} xref: PMID:16026160 {source="Europe PMC"} xref: PMID:17003450 {source="Europe PMC"} xref: PMID:18370404 {source="Europe PMC"} xref: PMID:18563917 {source="Europe PMC"} xref: PMID:18606814 {source="Europe PMC"} xref: PMID:19339306 {source="Europe PMC"} xref: PMID:19830653 {source="Europe PMC"} xref: PMID:2440575 {source="Europe PMC"} xref: Reaxys:1914181 {source="Reaxys"} is_a: CHEBI:15035 ! retinal relationship: has_role CHEBI:23240 ! chromophore 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-IOUUIBBYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.43570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" 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\\C=O" 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 {source="Beilstein"} xref: CAS:100-41-4 {source="NIST Chemistry WebBook"} xref: CAS:100-41-4 {source="KEGG COMPOUND"} xref: DrugBank:DB01722 xref: Gmelin:2990 {source="Gmelin"} xref: HMDB:HMDB0059905 xref: KEGG:C07111 xref: MetaCyc:ETHYLBENZENE xref: Reaxys:1901871 {source="Reaxys"} xref: UM-BBD_compID:c0116 {source="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 {source="Beilstein"} xref: CAS:57-88-5 {source="KEGG COMPOUND"} xref: CAS:57-88-5 {source="NIST Chemistry WebBook"} xref: CAS:57-88-5 {source="ChemIDplus"} xref: DrugBank:DB04540 xref: Gmelin:550297 {source="Gmelin"} xref: HMDB:HMDB0000067 xref: KEGG:C00187 xref: KEGG:D00040 xref: KNApSAcK:C00003648 xref: LIPID_MAPS_instance:LMST01010001 {source="LIPID MAPS"} xref: MetaCyc:CHOLESTEROL xref: PDBeChem:CLR xref: PMID:10901445 {source="Europe PMC"} xref: PMID:11412894 {source="Europe PMC"} xref: PMID:16341241 {source="Europe PMC"} xref: PMID:24287311 {source="Europe PMC"} xref: PMID:25308664 {source="Europe PMC"} xref: PMID:25451949 {source="Europe PMC"} xref: PMID:25522988 {source="Europe PMC"} xref: PMID:25658343 {source="Europe PMC"} xref: PMID:25977713 {source="Europe PMC"} xref: PMID:4696527 {source="Europe PMC"} xref: PMID:8838010 {source="Europe PMC"} xref: Reaxys:2060565 {source="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 property_value: IAO:0000111 "cholesterol" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="ChemIDplus"} xref: CAS:50-29-3 {source="KEGG COMPOUND"} xref: CAS:50-29-3 {source="NIST Chemistry WebBook"} xref: CAS:50-29-3 {source="ChemIDplus"} xref: Drug_Central:4396 {source="DrugCentral"} xref: Gmelin:509864 {source="Gmelin"} xref: HMDB:HMDB0032127 xref: KEGG:C04623 xref: KEGG:D07367 xref: LINCS:LSM-19015 xref: MetaCyc:CPD-43 xref: PMID:17949680 {source="Europe PMC"} xref: PMID:24328540 {source="Europe PMC"} xref: PPDB:3140 xref: Reaxys:1882657 {source="Reaxys"} xref: UM-BBD_compID:c0384 {source="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 [IUPAC] synonym: "NH3" RELATED [KEGG_COMPOUND] synonym: "NH3" RELATED [UniProt] synonym: "R-717" RELATED [ChEBI] synonym: "spirit of hartshorn" RELATED [ChemIDplus] xref: Beilstein:3587154 "Beilstein" xref: Beilstein:3587154 {source="Beilstein"} xref: CAS:7664-41-7 "NIST Chemistry WebBook" xref: CAS:7664-41-7 {source="ChemIDplus"} xref: CAS:7664-41-7 {source="KEGG COMPOUND"} xref: CAS:7664-41-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:4625 "DrugCentral" xref: Drug_Central:4625 {source="DrugCentral"} xref: Gmelin:79 "Gmelin" xref: Gmelin:79 {source="Gmelin"} xref: HMDB:HMDB0000051 xref: KEGG:C00014 xref: KEGG:D02916 xref: KNApSAcK:C00007267 xref: MetaCyc:AMMONIA xref: MolBase:930 xref: PDBeChem:NH3 xref: PMID:110589 "Europe PMC" xref: PMID:110589 {source="Europe PMC"} xref: PMID:11139349 "Europe PMC" xref: PMID:11139349 {source="Europe PMC"} xref: PMID:11540049 "Europe PMC" xref: PMID:11540049 {source="Europe PMC"} xref: PMID:11746427 "Europe PMC" xref: PMID:11746427 {source="Europe PMC"} xref: PMID:11783653 "Europe PMC" xref: PMID:11783653 {source="Europe PMC"} xref: PMID:13753780 "Europe PMC" xref: PMID:13753780 {source="Europe PMC"} xref: PMID:14663195 "Europe PMC" xref: PMID:14663195 {source="Europe PMC"} xref: PMID:15092448 "Europe PMC" xref: PMID:15092448 {source="Europe PMC"} xref: PMID:15094021 "Europe PMC" xref: PMID:15094021 {source="Europe PMC"} xref: PMID:15554424 "Europe PMC" xref: PMID:15554424 {source="Europe PMC"} xref: PMID:15969015 "Europe PMC" xref: PMID:15969015 {source="Europe PMC"} xref: PMID:16008360 "Europe PMC" xref: PMID:16008360 {source="Europe PMC"} xref: PMID:16050680 "Europe PMC" xref: PMID:16050680 {source="Europe PMC"} xref: PMID:16348008 "Europe PMC" xref: PMID:16348008 {source="Europe PMC"} xref: PMID:16349403 "Europe PMC" xref: PMID:16349403 {source="Europe PMC"} xref: PMID:16614889 "Europe PMC" xref: PMID:16614889 {source="Europe PMC"} xref: PMID:16664306 "Europe PMC" xref: PMID:16664306 {source="Europe PMC"} xref: PMID:16842901 "Europe PMC" xref: PMID:16842901 {source="Europe PMC"} xref: PMID:17025297 "Europe PMC" xref: PMID:17025297 {source="Europe PMC"} xref: PMID:17439666 "Europe PMC" xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17569513 "Europe PMC" xref: PMID:17569513 {source="Europe PMC"} xref: PMID:17737668 "Europe PMC" xref: PMID:17737668 {source="Europe PMC"} xref: PMID:18670398 "Europe PMC" xref: PMID:18670398 {source="Europe PMC"} xref: PMID:22002069 "Europe PMC" xref: PMID:22002069 {source="Europe PMC"} xref: PMID:22081570 "Europe PMC" xref: PMID:22081570 {source="Europe PMC"} xref: PMID:22088435 "Europe PMC" xref: PMID:22088435 {source="Europe PMC"} xref: PMID:22100291 "Europe PMC" xref: PMID:22100291 {source="Europe PMC"} xref: PMID:22130175 "Europe PMC" xref: PMID:22130175 {source="Europe PMC"} xref: PMID:22150211 "Europe PMC" xref: PMID:22150211 {source="Europe PMC"} xref: PMID:22240068 "Europe PMC" xref: PMID:22240068 {source="Europe PMC"} xref: PMID:22290316 "Europe PMC" xref: PMID:22290316 {source="Europe PMC"} xref: PMID:22342082 "Europe PMC" xref: PMID:22342082 {source="Europe PMC"} xref: PMID:22385337 "Europe PMC" xref: PMID:22385337 {source="Europe PMC"} xref: PMID:22443779 "Europe PMC" xref: PMID:22443779 {source="Europe PMC"} xref: PMID:22560242 "Europe PMC" xref: PMID:22560242 {source="Europe PMC"} xref: Reaxys:3587154 {source="Reaxys"} 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 {source="Beilstein"} xref: CAS:7783-06-4 {source="NIST Chemistry WebBook"} xref: CAS:7783-06-4 {source="ChemIDplus"} xref: CAS:7783-06-4 {source="KEGG COMPOUND"} xref: Drug_Central:4260 {source="DrugCentral"} xref: Gmelin:303 {source="Gmelin"} xref: KEGG:C00283 xref: KNApSAcK:C00007266 xref: MolBase:1709 xref: PDBeChem:H2S xref: PMID:11788560 {source="Europe PMC"} xref: PMID:14654297 {source="Europe PMC"} xref: PMID:15003943 {source="Europe PMC"} xref: PMID:15607739 {source="Europe PMC"} xref: PMID:16446402 {source="Europe PMC"} xref: PMID:18098324 {source="Europe PMC"} xref: PMID:18524810 {source="Europe PMC"} xref: PMID:18948540 {source="Europe PMC"} xref: PMID:19695225 {source="Europe PMC"} xref: PMID:22004989 {source="Europe PMC"} xref: PMID:22378060 {source="Europe PMC"} xref: PMID:22448627 {source="Europe PMC"} xref: PMID:22473176 {source="Europe PMC"} xref: PMID:22486842 {source="Europe PMC"} xref: PMID:22520971 {source="Europe PMC"} xref: PMID:22787557 {source="Europe PMC"} xref: UM-BBD_compID:c0239 {source="UM-BBD"} xref: Wikipedia:Hydrogen_sulfide is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:33405 ! hydracid is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29919 ! hydrosulfide relationship: is_conjugate_base_of CHEBI:30488 ! sulfonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2S/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSOTUBLDIXVET-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "34.08188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "33.98772" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]S[H]" xsd:string [Term] id: CHEBI:16150 name: benzoate namespace: chebi_ontology alt_id: CHEBI:13879 alt_id: CHEBI:22717 def: "The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "Benzenecarboxylate" RELATED [HMDB] synonym: "Benzeneformate" RELATED [HMDB] synonym: "Benzenemethanoate" RELATED [HMDB] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "benzoate" EXACT [UniProt] synonym: "benzoate anion" RELATED [NIST_Chemistry_WebBook] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Phenylcarboxylate" RELATED [HMDB] synonym: "Phenylformate" RELATED [HMDB] xref: Beilstein:1862486 {source="Beilstein"} xref: CAS:766-76-7 {source="NIST Chemistry WebBook"} xref: CAS:766-76-7 {source="ChemIDplus"} xref: Gmelin:2945 {source="Gmelin"} xref: HMDB:HMDB0001870 xref: KEGG:C00180 xref: MetaCyc:BENZOATE xref: Reaxys:1862486 {source="Reaxys"} xref: UM-BBD_compID:c0121 {source="UM-BBD"} is_a: CHEBI:22718 ! benzoates relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:30746 ! benzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WPYMKLBDIGXBTP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.11340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1ccccc1" xsd:string [Term] id: CHEBI: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 {source="Reaxys"} is_a: CHEBI:36084 ! dihydroxybenzoate relationship: is_conjugate_base_of CHEBI:32807 ! o-orsellinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMKYESDOVDKZKV-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.13878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(O)cc(O)c1C([O-])=O" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:74-82-8 {source="NIST Chemistry WebBook"} xref: CAS:74-82-8 {source="ChemIDplus"} xref: CAS:74-82-8 {source="KEGG COMPOUND"} xref: Gmelin:59 {source="Gmelin"} xref: HMDB:HMDB0002714 xref: KEGG:C01438 xref: MetaCyc:CH4 xref: Patent:FR994032 xref: Patent:US2583090 xref: PMID:17791569 {source="Europe PMC"} xref: PMID:23104415 {source="Europe PMC"} xref: PMID:23353606 {source="Europe PMC"} xref: PMID:23376302 {source="Europe PMC"} xref: PMID:23397538 {source="Europe PMC"} xref: PMID:23718889 {source="Europe PMC"} xref: PMID:23739479 {source="Europe PMC"} xref: PMID:23742231 {source="Europe PMC"} xref: PMID:23756351 {source="Europe PMC"} xref: PMID:24132456 {source="Europe PMC"} xref: PMID:24161402 {source="Europe PMC"} xref: PMID:24259373 {source="Europe PMC"} xref: Reaxys:1718732 {source="Reaxys"} xref: UM-BBD_compID:c0095 {source="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 {source="Beilstein"} xref: CAS:14808-79-8 {source="ChemIDplus"} xref: CAS:14808-79-8 {source="NIST Chemistry WebBook"} xref: Gmelin:2120 {source="Gmelin"} xref: HMDB:HMDB0001448 xref: KEGG:C00059 xref: KEGG:D05963 xref: MetaCyc:SULFATE xref: PDBeChem:SO4 xref: PMID:11200094 {source="Europe PMC"} xref: PMID:11452993 {source="Europe PMC"} xref: PMID:11581495 {source="Europe PMC"} xref: PMID:11798107 {source="Europe PMC"} xref: PMID:12166931 {source="Europe PMC"} xref: PMID:12668033 {source="Europe PMC"} xref: PMID:14597181 {source="Europe PMC"} xref: PMID:15093386 {source="Europe PMC"} xref: PMID:15984785 {source="Europe PMC"} xref: PMID:16186560 {source="Europe PMC"} xref: PMID:16345535 {source="Europe PMC"} xref: PMID:16347366 {source="Europe PMC"} xref: PMID:16348007 {source="Europe PMC"} xref: PMID:16483812 {source="Europe PMC"} xref: PMID:16534979 {source="Europe PMC"} xref: PMID:16656509 {source="Europe PMC"} xref: PMID:16742508 {source="Europe PMC"} xref: PMID:16742518 {source="Europe PMC"} xref: PMID:17120760 {source="Europe PMC"} xref: PMID:17420092 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17709180 {source="Europe PMC"} xref: PMID:18398178 {source="Europe PMC"} xref: PMID:18815700 {source="Europe PMC"} xref: PMID:18846414 {source="Europe PMC"} xref: PMID:19047345 {source="Europe PMC"} xref: PMID:19244483 {source="Europe PMC"} xref: PMID:19544990 {source="Europe PMC"} xref: PMID:19628332 {source="Europe PMC"} xref: PMID:19812358 {source="Europe PMC"} xref: PMID:30398859 {source="Europe PMC"} xref: Reaxys:3648446 {source="Reaxys"} xref: Wikipedia:Sulfate is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:45696 ! hydrogensulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:16196 name: oleic acid namespace: chebi_ontology alt_id: CHEBI:104361 alt_id: CHEBI:25664 alt_id: CHEBI:44741 alt_id: CHEBI:7741 def: "An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry." [] subset: 3_STAR synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z)-Octadecenoic acid" RELATED [KEGG_COMPOUND] synonym: "(Z)-Octadec-9-enoic acid" RELATED [KEGG_COMPOUND] synonym: "18:1 n-9" RELATED [ChEBI] synonym: "18:1Delta9cis" RELATED [ChEBI] synonym: "C18:1 n-9" RELATED [ChEBI] synonym: "cis-9-octadecenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-Delta(9)-octadecenoic acid" RELATED [ChemIDplus] synonym: "cis-oleic acid" RELATED [ChEBI] synonym: "FA 18:1" RELATED [ChEBI] synonym: "Octadec-9-enoic acid" RELATED [ChEMBL] synonym: "Oelsaeure" RELATED [ChEBI] synonym: "Oleate" RELATED [KEGG_COMPOUND] synonym: "OLEIC ACID" EXACT [PDBeChem] synonym: "Oleic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1726542 {source="Beilstein"} xref: CAS:112-80-1 {source="KEGG COMPOUND"} xref: CAS:112-80-1 {source="NIST Chemistry WebBook"} xref: CAS:112-80-1 {source="ChemIDplus"} xref: Drug_Central:3400 {source="DrugCentral"} xref: DrugBank:DB04224 xref: ECMDB:ECMDB21348 xref: Gmelin:109551 {source="Gmelin"} xref: Gmelin:57556 {source="Gmelin"} xref: HMDB:HMDB0000207 xref: KEGG:C00712 xref: KEGG:D02315 xref: KNApSAcK:C00001232 xref: LIPID_MAPS_instance:LMFA01030002 {source="LIPID MAPS"} xref: PDBeChem:OLA xref: PMID:11304127 {source="Europe PMC"} xref: PMID:15325315 {source="Europe PMC"} xref: PMID:15723125 {source="Europe PMC"} xref: PMID:18772370 {source="Europe PMC"} xref: PMID:19761868 {source="Europe PMC"} xref: PMID:23844805 {source="Europe PMC"} xref: PMID:24819471 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:25794012 {source="Europe PMC"} xref: PMID:5332408 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:1726542 {source="Reaxys"} xref: Wikipedia:Oleic_acid is_a: CHEBI:36021 ! octadec-9-enoic acid relationship: has_parent_hydride CHEBI:37604 ! cis-octadec-9-ene relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:78444 ! EC 3.1.1.1 (carboxylesterase) inhibitor relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite relationship: is_conjugate_acid_of CHEBI:30823 ! oleate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-KTKRTIGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:16199 name: urea namespace: chebi_ontology alt_id: CHEBI:15292 alt_id: CHEBI:27218 alt_id: CHEBI:46379 alt_id: CHEBI:9888 def: "A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O)." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): flour treatment agent. subset: 3_STAR synonym: "1728" RELATED [PPDB] synonym: "Carbamide" RELATED [KEGG_COMPOUND] synonym: "carbamide" RELATED INN [ChEBI] synonym: "carbonyldiamide" RELATED [NIST_Chemistry_WebBook] synonym: "E927b" RELATED [ChEBI] synonym: "H2NC(O)NH2" RELATED [ChEBI] synonym: "Harnstoff" RELATED [NIST_Chemistry_WebBook] synonym: "Karbamid" RELATED [ChEBI] synonym: "ur" RELATED [IUPAC] synonym: "UREA" EXACT [PDBeChem] synonym: "Urea" EXACT [KEGG_COMPOUND] synonym: "urea" EXACT [UniProt] synonym: "urea" EXACT IUPAC_NAME [IUPAC] synonym: "uree" RELATED [ChEBI] xref: Beilstein:635724 {source="Beilstein"} xref: CAS:57-13-6 {source="ChemIDplus"} xref: CAS:57-13-6 {source="NIST Chemistry WebBook"} xref: CAS:57-13-6 {source="KEGG COMPOUND"} xref: Codex:\:927b xref: Drug_Central:4264 {source="DrugCentral"} xref: DrugBank:DB03904 xref: ECMDB:ECMDB04172 xref: Europe:\:927b xref: Gmelin:1378 {source="Gmelin"} xref: HMDB:HMDB0000294 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3058 xref: KEGG:C00086 xref: KEGG:D00023 xref: KNApSAcK:C00007314 xref: MetaCyc:UREA xref: PDBeChem:URE xref: PMID:18037357 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PPDB:1728 xref: Reaxys:635724 {source="Reaxys"} xref: UM-BBD_compID:c0165 {source="UM-BBD"} xref: Wikipedia:Urea xref: YMDB:YMDB00003 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:48376 ! carbamimidic acid property_value: hasSynonym "urea (carbamide)" xsd:string 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 property_value: IAO:0000118 "carbamide" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="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 {source="Europe PMC"} xref: PMID:21093857 {source="Europe PMC"} xref: UM-BBD_compID:c0753 {source="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 {source="Beilstein"} xref: CAS:110-86-1 {source="ChemIDplus"} xref: CAS:110-86-1 {source="KEGG COMPOUND"} xref: CAS:110-86-1 {source="NIST Chemistry WebBook"} xref: Gmelin:1996 {source="Gmelin"} xref: HMDB:HMDB0000926 xref: KEGG:C00747 xref: PDBeChem:0PY xref: PMID:24364496 {source="Europe PMC"} xref: PMID:24425539 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:103233 {source="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: CAS:14280-30-9 {source="ChemIDplus"} xref: CAS:14280-30-9 {source="NIST Chemistry WebBook"} xref: Gmelin:24714 "Gmelin" xref: Gmelin:24714 {source="Gmelin"} xref: KEGG:C01328 xref: PDBeChem:OH is_a: CHEBI:33693 ! oxygen hydride relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_base_of CHEBI:15377 ! water property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O/h1H2/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLYOFNOQVPJJNP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.00734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00329" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][H]" xsd:string [Term] id: CHEBI:16235 name: guanine namespace: chebi_ontology alt_id: CHEBI:14371 alt_id: CHEBI:14372 alt_id: CHEBI:24443 alt_id: CHEBI:42948 alt_id: CHEBI:5563 def: "A 2-aminopurine carrying a 6-oxo substituent." [] subset: 3_STAR synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG_COMPOUND] synonym: "2-amino-6-oxopurine" RELATED [ChEBI] synonym: "G" RELATED [ChEBI] synonym: "Gua" RELATED [CBN] synonym: "GUANINE" EXACT [PDBeChem] synonym: "Guanine" EXACT [KEGG_COMPOUND] synonym: "guanine" EXACT [UniProt] xref: Beilstein:147911 {source="Beilstein"} xref: CAS:73-40-5 {source="NIST Chemistry WebBook"} xref: CAS:73-40-5 {source="ChemIDplus"} xref: CAS:73-40-5 {source="KEGG COMPOUND"} xref: DrugBank:DB02377 xref: Gmelin:431879 {source="Gmelin"} xref: HMDB:HMDB0000132 xref: KEGG:C00242 xref: KNApSAcK:C00001501 xref: MetaCyc:GUANINE xref: PDBeChem:GUN xref: PMID:22770225 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:147911 {source="Reaxys"} xref: Wikipedia:Guanine is_a: CHEBI:20702 ! 2-aminopurines is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H5N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UYTPUPDQBNUYGX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.04941" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=C(N=C(NC1=O)N)NC=N2" xsd:string [Term] id: CHEBI:16236 name: ethanol namespace: chebi_ontology alt_id: CHEBI:14222 alt_id: CHEBI:23978 alt_id: CHEBI:30878 alt_id: CHEBI:30880 alt_id: CHEBI:42377 alt_id: CHEBI:44594 alt_id: CHEBI:4879 def: "A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group." [] subset: 3_STAR synonym: "1-hydroxyethane" RELATED [ChemIDplus] synonym: "[CH2Me(OH)]" RELATED [MolBase] synonym: "[OEtH]" RELATED [MolBase] synonym: "Aethanol" RELATED [ChemIDplus] synonym: "Aethylalkohol" RELATED [ChemIDplus] synonym: "alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "alcohol etilico" RELATED [ChEBI] synonym: "alcool ethylique" RELATED [ChemIDplus] synonym: "Alkohol" RELATED [ChemIDplus] synonym: "C2H5OH" RELATED [ChEBI] synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "etanol" RELATED [ChEBI] synonym: "ETHANOL" EXACT [PDBeChem] synonym: "Ethanol" EXACT [KEGG_COMPOUND] synonym: "ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "ethanol" EXACT [UniProt] synonym: "ethanol" EXACT [ChEBI] synonym: "Ethyl alcohol" RELATED [KEGG_COMPOUND] synonym: "EtOH" RELATED [ChemIDplus] synonym: "hydroxyethane" RELATED [ChemIDplus] synonym: "Methylcarbinol" RELATED [KEGG_COMPOUND] synonym: "spiritus vini" RELATED [ChEBI] xref: Beilstein:1718733 "Beilstein" xref: Beilstein:1718733 {source="Beilstein"} xref: CAS:64-17-5 "KEGG COMPOUND" xref: CAS:64-17-5 {source="ChemIDplus"} xref: CAS:64-17-5 {source="NIST Chemistry WebBook"} xref: CAS:64-17-5 {source="KEGG COMPOUND"} xref: Drug_Central:1076 "DrugCentral" xref: Drug_Central:1076 {source="DrugCentral"} xref: DrugBank:DB00898 xref: Gmelin:787 "Gmelin" xref: Gmelin:787 {source="Gmelin"} xref: HMDB:HMDB0000108 xref: KEGG:C00469 xref: KEGG:D00068 xref: KEGG:D06542 xref: KNApSAcK:C00019560 xref: MetaCyc:ETOH xref: MolBase:858 xref: MolBase:859 xref: PDBeChem:EOH xref: PMID:11046114 "Europe PMC" xref: PMID:11046114 {source="Europe PMC"} xref: PMID:11090978 "Europe PMC" xref: PMID:11090978 {source="Europe PMC"} xref: PMID:11198720 "Europe PMC" xref: PMID:11198720 {source="Europe PMC"} xref: PMID:11200745 "Europe PMC" xref: PMID:11200745 {source="Europe PMC"} xref: PMID:11262320 "Europe PMC" xref: PMID:11262320 {source="Europe PMC"} xref: PMID:11303910 "Europe PMC" xref: PMID:11303910 {source="Europe PMC"} xref: PMID:11333032 "Europe PMC" xref: PMID:11333032 {source="Europe PMC"} xref: PMID:11505026 "Europe PMC" xref: PMID:11505026 {source="Europe PMC"} xref: PMID:11590970 "Europe PMC" xref: PMID:11590970 {source="Europe PMC"} xref: PMID:11728426 "Europe PMC" xref: PMID:11728426 {source="Europe PMC"} xref: PMID:11750186 "Europe PMC" xref: PMID:11750186 {source="Europe PMC"} xref: PMID:11754521 "Europe PMC" xref: PMID:11754521 {source="Europe PMC"} xref: PMID:11810019 "Europe PMC" xref: PMID:11810019 {source="Europe PMC"} xref: PMID:11826039 "Europe PMC" xref: PMID:11826039 {source="Europe PMC"} xref: PMID:11981228 "Europe PMC" xref: PMID:11981228 {source="Europe PMC"} xref: PMID:12824058 "Europe PMC" xref: PMID:12824058 {source="Europe PMC"} xref: PMID:12829422 "Europe PMC" xref: PMID:12829422 {source="Europe PMC"} xref: PMID:12888778 "Europe PMC" xref: PMID:12888778 {source="Europe PMC"} xref: PMID:12946583 "Europe PMC" xref: PMID:12946583 {source="Europe PMC"} xref: PMID:14674846 "Europe PMC" xref: PMID:14674846 {source="Europe PMC"} xref: PMID:15019421 "Europe PMC" xref: PMID:15019421 {source="Europe PMC"} xref: PMID:15239123 "Europe PMC" xref: PMID:15239123 {source="Europe PMC"} xref: PMID:15285839 "Europe PMC" xref: PMID:15285839 {source="Europe PMC"} xref: PMID:15464411 "Europe PMC" xref: PMID:15464411 {source="Europe PMC"} xref: PMID:15465973 "Europe PMC" xref: PMID:15465973 {source="Europe PMC"} xref: PMID:15749123 "Europe PMC" xref: PMID:15749123 {source="Europe PMC"} xref: PMID:15900217 "Europe PMC" xref: PMID:15900217 {source="Europe PMC"} xref: PMID:15902919 "Europe PMC" xref: PMID:15902919 {source="Europe PMC"} xref: PMID:16084479 "Europe PMC" xref: PMID:16084479 {source="Europe PMC"} xref: PMID:16133132 "Europe PMC" xref: PMID:16133132 {source="Europe PMC"} xref: PMID:16352430 "Europe PMC" xref: PMID:16352430 {source="Europe PMC"} xref: PMID:16390872 "Europe PMC" xref: PMID:16390872 {source="Europe PMC"} xref: PMID:16737463 "Europe PMC" xref: PMID:16737463 {source="Europe PMC"} xref: PMID:16891664 "Europe PMC" xref: PMID:16891664 {source="Europe PMC"} xref: PMID:16934862 "Europe PMC" xref: PMID:16934862 {source="Europe PMC"} xref: PMID:17043811 "Europe PMC" xref: PMID:17043811 {source="Europe PMC"} xref: PMID:17190852 "Europe PMC" xref: PMID:17190852 {source="Europe PMC"} xref: PMID:17663926 "Europe PMC" xref: PMID:17663926 {source="Europe PMC"} xref: PMID:17687877 "Europe PMC" xref: PMID:17687877 {source="Europe PMC"} xref: PMID:18095657 "Europe PMC" xref: PMID:18095657 {source="Europe PMC"} xref: PMID:18249266 "Europe PMC" xref: PMID:18249266 {source="Europe PMC"} xref: PMID:18320157 "Europe PMC" xref: PMID:18320157 {source="Europe PMC"} xref: PMID:18347649 "Europe PMC" xref: PMID:18347649 {source="Europe PMC"} xref: PMID:18408978 "Europe PMC" xref: PMID:18408978 {source="Europe PMC"} xref: PMID:18411066 "Europe PMC" xref: PMID:18411066 {source="Europe PMC"} xref: PMID:18456322 "Europe PMC" xref: PMID:18456322 {source="Europe PMC"} xref: PMID:18513832 "Europe PMC" xref: PMID:18513832 {source="Europe PMC"} xref: PMID:18922656 "Europe PMC" xref: PMID:18922656 {source="Europe PMC"} xref: PMID:18925476 "Europe PMC" xref: PMID:18925476 {source="Europe PMC"} xref: PMID:19280886 "Europe PMC" xref: PMID:19280886 {source="Europe PMC"} xref: PMID:19359288 "Europe PMC" xref: PMID:19359288 {source="Europe PMC"} xref: PMID:19384566 "Europe PMC" xref: PMID:19384566 {source="Europe PMC"} xref: PMID:19458312 "Europe PMC" xref: PMID:19458312 {source="Europe PMC"} xref: PMID:19851413 "Europe PMC" xref: PMID:19851413 {source="Europe PMC"} xref: PMID:19901811 "Europe PMC" xref: PMID:19901811 {source="Europe PMC"} xref: PMID:21600756 "Europe PMC" xref: PMID:21600756 {source="Europe PMC"} xref: PMID:21762181 "Europe PMC" xref: PMID:21762181 {source="Europe PMC"} xref: PMID:21881875 "Europe PMC" xref: PMID:21881875 {source="Europe PMC"} xref: PMID:21967628 "Europe PMC" xref: PMID:21967628 {source="Europe PMC"} xref: PMID:22019193 "Europe PMC" xref: PMID:22019193 {source="Europe PMC"} xref: PMID:22222864 "Europe PMC" xref: PMID:22222864 {source="Europe PMC"} xref: PMID:22261437 "Europe PMC" xref: PMID:22261437 {source="Europe PMC"} xref: PMID:22286266 "Europe PMC" xref: PMID:22286266 {source="Europe PMC"} xref: PMID:22306018 "Europe PMC" xref: PMID:22306018 {source="Europe PMC"} xref: PMID:22331491 "Europe PMC" xref: PMID:22331491 {source="Europe PMC"} xref: PMID:22336593 "Europe PMC" xref: PMID:22336593 {source="Europe PMC"} xref: PPDB:1373 xref: Reaxys:1718733 {source="Reaxys"} xref: Reaxys:1718733 "Reaxys" xref: UM-BBD_compID:c0038 {source="UM-BBD"} 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 relationship: part_of FOODON:00001579 ! alcoholic beverage 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16240 name: hydrogen peroxide namespace: chebi_ontology alt_id: CHEBI:13354 alt_id: CHEBI:13355 alt_id: CHEBI:24637 alt_id: CHEBI:44812 alt_id: CHEBI:5586 def: "An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond." [] subset: 3_STAR synonym: "[OH(OH)]" RELATED [MolBase] synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen dioxide" RELATED [IUPAC] synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC] synonym: "H2O2" RELATED [UniProt] synonym: "H2O2" RELATED [KEGG_COMPOUND] synonym: "HOOH" RELATED [IUPAC] synonym: "HYDROGEN PEROXIDE" EXACT [PDBeChem] synonym: "Hydrogen peroxide" EXACT [KEGG_COMPOUND] synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC] synonym: "Oxydol" RELATED [KEGG_COMPOUND] synonym: "perhydrol" RELATED [MetaCyc] xref: Beilstein:3587191 {source="Beilstein"} xref: CAS:7722-84-1 {source="KEGG COMPOUND"} xref: CAS:7722-84-1 {source="NIST Chemistry WebBook"} xref: CAS:7722-84-1 {source="ChemIDplus"} xref: Drug_Central:3281 {source="DrugCentral"} xref: Gmelin:509 {source="Gmelin"} xref: HMDB:HMDB0003125 xref: KEGG:C00027 xref: KEGG:D00008 xref: MetaCyc:HYDROGEN-PEROXIDE xref: MolBase:932 xref: PDBeChem:PEO xref: PMID:10455187 {source="Europe PMC"} xref: PMID:10557015 {source="Europe PMC"} xref: PMID:10849784 {source="Europe PMC"} xref: PMID:11033421 {source="Europe PMC"} xref: PMID:11105916 {source="Europe PMC"} xref: PMID:11318558 {source="Europe PMC"} xref: PMID:11387393 {source="Europe PMC"} xref: PMID:11809417 {source="Europe PMC"} xref: PMID:11864786 {source="Europe PMC"} xref: PMID:11893576 {source="Europe PMC"} xref: PMID:12867293 {source="Europe PMC"} xref: PMID:12934880 {source="Europe PMC"} xref: PMID:14679422 {source="Europe PMC"} xref: PMID:15028418 {source="Europe PMC"} xref: PMID:15133946 {source="Europe PMC"} xref: PMID:15298493 {source="Europe PMC"} xref: PMID:16337875 {source="Europe PMC"} xref: PMID:16463018 {source="Europe PMC"} xref: PMID:16864869 {source="Europe PMC"} xref: PMID:17020896 {source="Europe PMC"} xref: PMID:17179007 {source="Europe PMC"} xref: PMID:17610934 {source="Europe PMC"} xref: PMID:17948137 {source="Europe PMC"} xref: PMID:18179203 {source="Europe PMC"} xref: PMID:18182702 {source="Europe PMC"} xref: PMID:18306736 {source="Europe PMC"} xref: PMID:18443210 {source="Europe PMC"} xref: PMID:18592736 {source="Europe PMC"} xref: PMID:19107210 {source="Europe PMC"} xref: PMID:19229032 {source="Europe PMC"} xref: PMID:19297450 {source="Europe PMC"} xref: PMID:19509065 {source="Europe PMC"} xref: PMID:26352695 {source="Europe PMC"} xref: PMID:26365231 {source="Europe PMC"} xref: PMID:7548021 {source="Europe PMC"} xref: PMID:7581816 {source="Europe PMC"} xref: PMID:8048546 {source="Europe PMC"} xref: PMID:8375042 {source="Europe PMC"} xref: PMID:8451754 {source="Europe PMC"} xref: PMID:9051670 {source="Europe PMC"} xref: PMID:9100841 {source="Europe PMC"} xref: PMID:9168257 {source="Europe PMC"} xref: PMID:9202721 {source="Europe PMC"} xref: PMID:9558114 {source="Europe PMC"} xref: PPDB:387 xref: Reaxys:3587191 {source="Reaxys"} xref: Wikipedia:Hydrogen_peroxide is_a: CHEBI:24837 ! inorganic peroxide is_a: CHEBI:26523 ! reactive oxygen species relationship: has_role CHEBI:132717 ! bleaching agent relationship: has_role CHEBI:149552 ! emetic relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:63490 ! explosive relationship: has_role CHEBI:65259 ! GABA antagonist relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29192 ! hydrogenperoxide(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O2/c1-2/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHAJPDPJQMAIIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "34.01468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OO[H]" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:117-39-5 {source="ChemIDplus"} xref: CAS:117-39-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:3514 {source="DrugCentral"} xref: DrugBank:DB04216 xref: FooDB:FDB011904 xref: Gmelin:579210 {source="Gmelin"} xref: HMDB:HMDB0005794 xref: KEGG:C00389 xref: KNApSAcK:C00004631 xref: LINCS:LSM-4199 xref: LIPID_MAPS_instance:LMPK12110004 {source="LIPID MAPS"} xref: MetaCyc:CPD-520 xref: Patent:KR20120121684 xref: Patent:US2013012577 xref: PDBeChem:QUE xref: PMID:16226777 {source="Europe PMC"} xref: PMID:17015250 {source="Europe PMC"} xref: PMID:17135030 {source="Europe PMC"} xref: PMID:17426744 {source="Europe PMC"} xref: PMID:18096136 {source="Europe PMC"} xref: PMID:18484521 {source="Europe PMC"} xref: PMID:18549926 {source="Europe PMC"} xref: PMID:18564899 {source="Europe PMC"} xref: PMID:18579649 {source="Europe PMC"} xref: PMID:18785622 {source="Europe PMC"} xref: PMID:19043800 {source="Europe PMC"} xref: PMID:19461927 {source="Europe PMC"} xref: PMID:22920589 {source="Europe PMC"} xref: PMID:23342112 {source="Europe PMC"} xref: PMID:23359794 {source="Europe PMC"} xref: PMID:27565033 {source="Europe PMC"} xref: PMID:27589790 {source="Europe PMC"} xref: PMID:27591927 {source="Europe PMC"} xref: PMID:27704720 {source="Europe PMC"} xref: Reaxys:317313 {source="Reaxys"} xref: Wikipedia:Quercetin is_a: CHEBI:25883 ! pentahydroxyflavone is_a: CHEBI:42491 ! flavone is_a: CHEBI:52267 ! 7-hydroxyflavonol relationship: has_role CHEBI:176497 ! geroprotector 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/mass "302.238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.04265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1" 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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 {source="Beilstein"} xref: CAS:88-75-5 {source="KEGG COMPOUND"} xref: CAS:88-75-5 {source="NIST Chemistry WebBook"} xref: CAS:88-75-5 {source="ChemIDplus"} xref: Gmelin:101867 {source="Gmelin"} xref: KEGG:C01988 xref: MetaCyc:CPD-258 xref: PMID:23796307 {source="Europe PMC"} xref: PMID:24347320 {source="Europe PMC"} xref: Reaxys:775403 {source="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 {source="Beilstein"} xref: CAS:79-24-3 {source="NIST Chemistry WebBook"} xref: CAS:79-24-3 {source="KEGG COMPOUND"} xref: CAS:79-24-3 {source="ChemIDplus"} xref: Gmelin:68639 {source="Gmelin"} xref: KEGG:C01837 xref: MetaCyc:CPD-12077 xref: PDBeChem:NIE xref: PMID:18491914 {source="Europe PMC"} xref: PMID:24963606 {source="Europe PMC"} xref: Reaxys:1209324 {source="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 {source="ChemIDplus"} xref: CAS:121-69-7 {source="NIST Chemistry WebBook"} xref: CAS:121-69-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0001020 xref: KEGG:C02846 xref: MetaCyc:NN-DIMETHYLANILINE xref: PMID:24315030 {source="Europe PMC"} xref: Reaxys:507140 {source="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:17792 ! organohalogen compound is_a: CHEBI:25384 ! monocarboxylic acid 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 {source="ChemIDplus"} xref: CAS:14797-65-0 {source="NIST Chemistry WebBook"} xref: Gmelin:977 {source="Gmelin"} xref: KEGG:C00088 xref: PDBeChem:NO2 xref: Wikipedia:Nitrite is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species is_a: CHEBI:79389 ! monovalent inorganic anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:25567 ! nitrous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOVCWXUNBOPUCH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.00554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.99345" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]N=O" xsd:string [Term] id: CHEBI:16313 name: D-proline namespace: chebi_ontology alt_id: CHEBI:13008 alt_id: CHEBI:21070 alt_id: CHEBI:42012 alt_id: CHEBI:42129 alt_id: CHEBI:42213 alt_id: CHEBI:4226 alt_id: CHEBI:45156 def: "The D-enantiomer of proline." [] subset: 3_STAR synonym: "(2R)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC] synonym: "(R)-2-Carboxypyrrolidine" RELATED [HMDB] synonym: "(R)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI] synonym: "D-Prolin" RELATED [ChEBI] synonym: "D-PROLINE" EXACT [PDBeChem] synonym: "D-Proline" EXACT [KEGG_COMPOUND] synonym: "D-proline" EXACT IUPAC_NAME [IUPAC] synonym: "DPR" RELATED [PDBeChem] xref: Beilstein:80811 {source="Beilstein"} xref: CAS:344-25-2 {source="ChemIDplus"} xref: CAS:344-25-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02853 xref: Gmelin:833984 {source="Gmelin"} xref: HMDB:HMDB0003411 xref: KEGG:C00763 xref: MetaCyc:D-PROLINE xref: PDBeChem:DPR xref: PMID:19023642 {source="Europe PMC"} xref: PMID:20023020 {source="Europe PMC"} xref: PMID:20959625 {source="Europe PMC"} xref: PMID:21374575 {source="Europe PMC"} xref: PMID:21563681 {source="Europe PMC"} xref: PMID:22475019 {source="Europe PMC"} xref: PMID:22479580 {source="Europe PMC"} xref: Reaxys:80811 {source="Reaxys"} xref: Wikipedia:D-proline is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:26271 ! proline relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32867 ! D-prolinate relationship: is_conjugate_base_of CHEBI:32868 ! D-prolinium relationship: is_enantiomer_of CHEBI:17203 ! L-proline relationship: is_tautomer_of CHEBI:57726 ! D-proline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@H]1CCCN1" xsd:string [Term] id: CHEBI:16335 name: adenosine namespace: chebi_ontology alt_id: CHEBI:13734 alt_id: CHEBI:22237 alt_id: CHEBI:2472 alt_id: CHEBI:40558 alt_id: CHEBI:40825 alt_id: CHEBI:40906 def: "A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond." [] subset: 3_STAR synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" RELATED [DrugBank] synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" RELATED [ChemIDplus] synonym: "9-beta-D-Ribofuranosidoadenine" RELATED [ChemIDplus] synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" RELATED [ChemIDplus] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI] synonym: "Ade-Rib" RELATED [CBN] synonym: "Adenine Deoxyribonucleoside" RELATED [DrugBank] synonym: "Adenocard" RELATED BRAND_NAME [DrugBank] synonym: "Adenocor" RELATED BRAND_NAME [DrugBank] synonym: "Adenoscan" RELATED BRAND_NAME [DrugBank] synonym: "Adenosin" RELATED [ChEBI] synonym: "ADENOSINE" EXACT [PDBeChem] synonym: "Adenosine" EXACT [KEGG_COMPOUND] synonym: "adenosine" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine" EXACT [UniProt] synonym: "Adenyldeoxyriboside" RELATED [DrugBank] synonym: "Ado" RELATED [CBN] synonym: "beta-D-Adenosine" RELATED [ChemIDplus] synonym: "Deoxyadenosine" RELATED [DrugBank] synonym: "Desoxyadenosine" RELATED [DrugBank] xref: Beilstein:93029 {source="Beilstein"} xref: CAS:58-61-7 {source="ChemIDplus"} xref: CAS:58-61-7 {source="NIST Chemistry WebBook"} xref: CAS:58-61-7 {source="KEGG COMPOUND"} xref: Drug_Central:90 {source="DrugCentral"} xref: DrugBank:DB00640 xref: ECMDB:ECMDB00050 xref: Gmelin:53385 {source="Gmelin"} xref: HMDB:HMDB0000050 xref: KEGG:C00212 xref: KEGG:D00045 xref: KNApSAcK:C00007444 xref: LINCS:LSM-28568 xref: MetaCyc:ADENOSINE xref: PDBeChem:ADN xref: PMID:11213237 {source="Europe PMC"} xref: PMID:11820865 {source="Europe PMC"} xref: PMID:11978011 {source="Europe PMC"} xref: PMID:16183671 {source="Europe PMC"} xref: PMID:16917093 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:18000974 {source="Europe PMC"} xref: PMID:323854 {source="Europe PMC"} xref: Reaxys:93029 {source="Reaxys"} xref: Wikipedia:Adenosine xref: YMDB:YMDB00058 is_a: CHEBI:142355 ! purines D-ribonucleoside is_a: CHEBI:22260 ! adenosines relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OIRDTQYFTABQOQ-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.24152" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.09675" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:16336 name: hyaluronic acid namespace: chebi_ontology alt_id: CHEBI:14412 alt_id: CHEBI:24622 alt_id: CHEBI:24623 alt_id: CHEBI:5772 def: "A mucopolysaccharide composed of N-acetylglucosamine and glucuronic acid subunits. It is found in the connective tissues of vertebrates. A principal constituent of the extracellular matrix (ECM), it mediates the growth and metastasis of tumour cells." [] subset: 3_STAR synonym: "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n" RELATED [ChEBI] synonym: "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n" RELATED [KEGG_COMPOUND] synonym: "acide hyaluronique" RELATED [ChEBI] synonym: "acido hialuronico" RELATED [ChEBI] synonym: "hyaluronan" RELATED [ChEBI] synonym: "Hyaluronic acid" EXACT [KEGG_COMPOUND] synonym: "Hyaluronsaeure" RELATED [ChEBI] xref: Beilstein:8538277 {source="Beilstein"} xref: CAS:9004-61-9 {source="KEGG COMPOUND"} xref: CAS:9004-61-9 {source="ChemIDplus"} xref: HMDB:HMDB0010366 xref: KEGG:C00518 xref: KEGG:D08043 xref: KEGG:G10505 xref: PMID:11122186 {source="Europe PMC"} xref: PMID:18056362 {source="Europe PMC"} xref: PMID:18290544 {source="Europe PMC"} xref: Reaxys:8187837 {source="Reaxys"} xref: Wikipedia:Hyaluronan is_a: CHEBI:37395 ! mucopolysaccharide is_a: CHEBI:72813 ! exopolysaccharide relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:132153 ! hyaluronate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C14H21NO12)n" xsd:string [Term] id: CHEBI: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 {source="KEGG COMPOUND"} xref: CAS:7665-99-8 {source="ChemIDplus"} xref: DrugBank:DB02315 xref: HMDB:HMDB0001314 xref: KEGG:C00942 xref: KNApSAcK:C00019673 xref: PDBeChem:35G xref: PDBeChem:PCG xref: PMID:24591051 {source="Europe PMC"} xref: PMID:24705918 {source="Europe PMC"} xref: Reaxys:586222 {source="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: "menaquinone-n" RELATED [ChEBI] synonym: "Menatetrenone" RELATED [KEGG_COMPOUND] synonym: "MK-n" RELATED [ChEBI] synonym: "vitamin K2" RELATED [ChemIDplus] xref: CAS:11032-49-8 {source="ChemIDplus"} xref: CAS:11032-49-8 {source="KEGG COMPOUND"} xref: KEGG:C00828 xref: Wikipedia:Vitamin_K2 is_a: CHEBI:25185 ! menaquinones is_a: CHEBI:28384 ! vitamin K 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:16375 name: D-cysteine namespace: chebi_ontology alt_id: CHEBI:12919 alt_id: CHEBI:20921 alt_id: CHEBI:4111 alt_id: CHEBI:41887 def: "An optically active form of cysteine having D-configuration." [] subset: 3_STAR synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI] synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Cystein" RELATED [ChEBI] synonym: "D-CYSTEINE" EXACT [PDBeChem] synonym: "D-Cysteine" EXACT [KEGG_COMPOUND] synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "D-Zystein" RELATED [ChEBI] synonym: "DCY" RELATED [PDBeChem] xref: Beilstein:1721407 {source="Beilstein"} xref: CAS:921-01-7 {source="KEGG COMPOUND"} xref: CAS:921-01-7 {source="ChemIDplus"} xref: DrugBank:DB03201 xref: ECMDB:ECMDB03417 xref: Gmelin:363236 {source="Gmelin"} xref: HMDB:HMDB0003417 xref: KEGG:C00793 xref: KNApSAcK:C00007323 xref: PDBeChem:DCY xref: PMID:13761469 {source="Europe PMC"} xref: PMID:23340406 {source="Europe PMC"} xref: PMID:24800864 {source="Europe PMC"} xref: Reaxys:1721407 {source="Reaxys"} xref: YMDB:YMDB00913 is_a: CHEBI:15356 ! cysteine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32451 ! D-cysteinium relationship: is_enantiomer_of CHEBI:17561 ! L-cysteine relationship: is_tautomer_of CHEBI:35236 ! D-cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.15922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CS)C(O)=O" xsd:string [Term] id: CHEBI:16385 name: organic sulfide namespace: chebi_ontology alt_id: CHEBI:13694 alt_id: CHEBI:26960 alt_id: CHEBI:9340 def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." [] subset: 3_STAR synonym: "organic sulfides" RELATED [ChEBI] synonym: "RSR" RELATED [IUPAC] synonym: "Sulfide" RELATED [KEGG_COMPOUND] synonym: "sulfides" EXACT IUPAC_NAME [IUPAC] synonym: "Thioether" RELATED [KEGG_COMPOUND] synonym: "thioethers" RELATED [IUPAC] xref: KEGG:C00297 is_a: CHEBI:26822 ! sulfide is_a: CHEBI:33261 ! organosulfur compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97207" xsd:string [Term] id: CHEBI:16389 name: ubiquinones def: "Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants." [] is_a: CHEBI:132124 ! 1,4-benzoquinones is_a: CHEBI:26255 ! prenylquinone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16397 name: formamide namespace: chebi_ontology alt_id: CHEBI:14275 alt_id: CHEBI:24078 alt_id: CHEBI:40895 alt_id: CHEBI:5143 def: "The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes." [] subset: 3_STAR synonym: "Ameisensaeureamid" RELATED [ChEBI] synonym: "carbamaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Formamid" RELATED [ChEBI] synonym: "FORMAMIDE" EXACT [PDBeChem] synonym: "Formamide" EXACT [KEGG_COMPOUND] synonym: "formamide" EXACT [UniProt] synonym: "formamide" EXACT IUPAC_NAME [IUPAC] synonym: "formimidic acid" RELATED [ChemIDplus] synonym: "Methanamid" RELATED [ChEBI] synonym: "Methanamide" RELATED [KEGG_COMPOUND] xref: Beilstein:505995 {source="Beilstein"} xref: CAS:75-12-7 {source="ChemIDplus"} xref: CAS:75-12-7 {source="NIST Chemistry WebBook"} xref: CAS:75-12-7 {source="KEGG COMPOUND"} xref: Gmelin:824 {source="Gmelin"} xref: HMDB:HMDB0001536 xref: KEGG:C00488 xref: MetaCyc:FORMAMIDE xref: PDBeChem:ARF xref: PMID:11282235 {source="Europe PMC"} xref: PMID:11545392 {source="Europe PMC"} xref: PMID:12115814 {source="Europe PMC"} xref: PMID:14750843 {source="Europe PMC"} xref: PMID:15082074 {source="Europe PMC"} xref: PMID:17184725 {source="Europe PMC"} xref: PMID:19334838 {source="Europe PMC"} xref: PMID:21215846 {source="Europe PMC"} xref: PMID:21229996 {source="Europe PMC"} xref: PMID:21573300 {source="Europe PMC"} xref: PMID:21647491 {source="Europe PMC"} xref: PMID:21647492 {source="Europe PMC"} xref: PMID:21769603 {source="Europe PMC"} xref: PMID:21932847 {source="Europe PMC"} xref: Reaxys:505995 {source="Reaxys"} xref: UM-BBD_compID:c0796 {source="UM-BBD"} xref: Wikipedia:Formamide is_a: CHEBI:24079 ! formamides is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:30751 ! formic acid relationship: has_role CHEBI:46787 ! solvent relationship: is_tautomer_of CHEBI:48431 ! formimidic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZHNUHDYFZUAESO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.04066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.02146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(N)=O" xsd:string [Term] id: CHEBI: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 {source="Europe PMC"} xref: PMID:24186868 {source="Europe PMC"} xref: PMID:24506665 {source="Europe PMC"} xref: PMID:24642373 {source="Europe PMC"} xref: PMID:24659348 {source="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 {source="Beilstein"} xref: CAS:72-18-4 {source="ChemIDplus"} xref: CAS:72-18-4 {source="NIST Chemistry WebBook"} xref: CAS:72-18-4 {source="KEGG COMPOUND"} xref: Drug_Central:4128 {source="DrugCentral"} xref: DrugBank:DB00161 xref: Gmelin:2827 {source="Gmelin"} xref: HMDB:HMDB0000883 xref: KEGG:C00183 xref: KEGG:D00039 xref: KNApSAcK:C00001398 xref: MetaCyc:VAL xref: PDBeChem:VAL xref: PMID:14608070 {source="Europe PMC"} xref: PMID:17670823 {source="Europe PMC"} xref: PMID:21706252 {source="Europe PMC"} xref: PMID:22138982 {source="Europe PMC"} xref: PMID:22287678 {source="Europe PMC"} xref: PMID:22585822 {source="Europe PMC"} xref: Reaxys:1721136 {source="Reaxys"} xref: Wikipedia:L-valine is_a: CHEBI:26463 ! pyruvate family amino acid is_a: CHEBI:27266 ! valine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32851 ! L-valinate relationship: is_conjugate_base_of CHEBI:32852 ! L-valinium relationship: is_enantiomer_of CHEBI:27477 ! D-valine relationship: is_tautomer_of CHEBI:57762 ! L-valine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:3380-34-5 {source="KEGG COMPOUND"} xref: CAS:3380-34-5 {source="ChemIDplus"} xref: Drug_Central:3631 {source="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 {source="Europe PMC"} xref: PMID:11418506 {source="Europe PMC"} xref: PMID:15269185 {source="Europe PMC"} xref: PMID:17567585 {source="Europe PMC"} xref: PMID:18837732 {source="Europe PMC"} xref: PMID:18937596 {source="Europe PMC"} xref: PMID:19388793 {source="Europe PMC"} xref: PMID:21094257 {source="Europe PMC"} xref: PMID:21166831 {source="Europe PMC"} xref: PMID:21833630 {source="Europe PMC"} xref: PMID:22105314 {source="Europe PMC"} xref: PMID:22561896 {source="Europe PMC"} xref: PMID:22746545 {source="Europe PMC"} xref: PMID:23146048 {source="Europe PMC"} xref: PMID:23161706 {source="Europe PMC"} xref: PMID:23192912 {source="Europe PMC"} xref: PMID:23282071 {source="Europe PMC"} xref: PMID:23313217 {source="Europe PMC"} xref: PMID:23320506 {source="Europe PMC"} xref: PMID:23368947 {source="Europe PMC"} xref: PMID:23435526 {source="Europe PMC"} xref: PMID:23561013 {source="Europe PMC"} xref: PMID:23592331 {source="Europe PMC"} xref: PMID:23614034 {source="Europe PMC"} xref: PMID:23648333 {source="Europe PMC"} xref: PMID:23791346 {source="Europe PMC"} xref: PMID:23831729 {source="Europe PMC"} xref: PMID:23890965 {source="Europe PMC"} xref: PMID:23927454 {source="Europe PMC"} xref: PMID:24079913 {source="Europe PMC"} xref: PMID:25179274 {source="Europe PMC"} xref: PMID:28236114 {source="Europe PMC"} xref: PMID:28339349 {source="Europe PMC"} xref: PMID:28632490 {source="Europe PMC"} xref: PMID:28741979 {source="Europe PMC"} xref: PMID:29030459 {source="Europe PMC"} xref: PMID:29067681 {source="Europe PMC"} xref: PMID:29100157 {source="Europe PMC"} xref: PMID:29109308 {source="Europe PMC"} xref: PMID:29111213 {source="Europe PMC"} xref: PMID:29111444 {source="Europe PMC"} xref: PMID:29131715 {source="Europe PMC"} xref: PMID:29150338 {source="Europe PMC"} xref: PMID:29154092 {source="Europe PMC"} xref: PMID:29172042 {source="Europe PMC"} xref: PMID:29175687 {source="Europe PMC"} xref: PMID:29197580 {source="Europe PMC"} xref: PMID:29205483 {source="Europe PMC"} xref: PMID:29214481 {source="Europe PMC"} xref: PMID:29232866 {source="Europe PMC"} xref: PMID:29277667 {source="Europe PMC"} xref: PMID:29332277 {source="Europe PMC"} xref: PMID:29340711 {source="Europe PMC"} xref: PMID:29348637 {source="Europe PMC"} xref: Reaxys:2057142 {source="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 {source="Beilstein"} xref: CAS:302-72-7 {source="ChemIDplus"} xref: CAS:302-72-7 {source="NIST Chemistry WebBook"} xref: CAS:302-72-7 {source="KEGG COMPOUND"} xref: Drug_Central:4306 {source="DrugCentral"} xref: Gmelin:2449 {source="Gmelin"} xref: KEGG:C01401 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:635807 {source="Reaxys"} xref: Wikipedia:Alanine is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:32440 ! alaninium relationship: is_tautomer_of CHEBI:66916 ! alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)C(O)=O" xsd:string [Term] id: CHEBI:16454 name: pantothenate namespace: chebi_ontology alt_id: CHEBI:14739 alt_id: CHEBI:25846 def: "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI] synonym: "pantothenate" EXACT [UniProt] xref: PMID:21463532 {source="Europe PMC"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:7916 ! pantothenic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHOKWGTUZJEAQD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "218.22700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.10340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" xsd:string [Term] id: CHEBI:16467 name: L-arginine namespace: chebi_ontology alt_id: CHEBI:13077 alt_id: CHEBI:21235 alt_id: CHEBI:42927 alt_id: CHEBI:6185 def: "An L-alpha-amino acid that is the L-isomer of arginine." [] subset: 3_STAR synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI] synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Arg" RELATED [DrugBank] synonym: "arginine" RELATED INN [KEGG_DRUG] synonym: "L-(+)-arginine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Arg" RELATED [DrugBank] synonym: "L-Arginin" RELATED [ChEBI] synonym: "L-Arginine" EXACT [KEGG_COMPOUND] synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC] synonym: "R" RELATED [MetaCyc] xref: Beilstein:1725413 {source="ChemIDplus"} xref: CAS:74-79-3 {source="KEGG COMPOUND"} xref: CAS:74-79-3 {source="NIST Chemistry WebBook"} xref: CAS:74-79-3 {source="ChemIDplus"} xref: Drug_Central:1549 {source="DrugCentral"} xref: DrugBank:DB00125 xref: ECMDB:ECMDB00517 xref: Gmelin:83283 {source="Gmelin"} xref: HMDB:HMDB0000517 xref: KEGG:C00062 xref: KEGG:D02982 xref: KNApSAcK:C00001340 xref: MetaCyc:ARG xref: PDBeChem:ARG xref: PDBeChem:GND xref: PMID:10848923 {source="Europe PMC"} xref: PMID:11139824 {source="Europe PMC"} xref: PMID:11300497 {source="Europe PMC"} xref: PMID:11898853 {source="Europe PMC"} xref: PMID:12812828 {source="Europe PMC"} xref: PMID:15016745 {source="Europe PMC"} xref: PMID:15465805 {source="Europe PMC"} xref: PMID:16056256 {source="Europe PMC"} xref: PMID:16416365 {source="Europe PMC"} xref: PMID:17168727 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:19030957 {source="Europe PMC"} xref: PMID:21600268 {source="Europe PMC"} xref: PMID:21814794 {source="Europe PMC"} xref: PMID:22179117 {source="Europe PMC"} xref: PMID:22243793 {source="Europe PMC"} xref: PMID:22251130 {source="Europe PMC"} xref: PMID:22361732 {source="Europe PMC"} xref: PMID:22425811 {source="Europe PMC"} xref: PMID:22428068 {source="Europe PMC"} xref: PMID:22439203 {source="Europe PMC"} xref: PMID:22553931 {source="Europe PMC"} xref: PMID:22619480 {source="Europe PMC"} xref: PMID:22626826 {source="Europe PMC"} xref: PMID:22652429 {source="Europe PMC"} xref: PMID:22667467 {source="Europe PMC"} xref: PMID:22709481 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:1725413 {source="Reaxys"} xref: Wikipedia:L-arginine xref: YMDB:YMDB00592 is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:29016 ! arginine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:32681 ! L-argininate relationship: is_conjugate_base_of CHEBI:32682 ! L-argininium(1+) relationship: is_enantiomer_of CHEBI:15816 ! D-arginine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.11168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCCNC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:50-28-2 {source="KEGG COMPOUND"} xref: CAS:50-28-2 {source="NIST Chemistry WebBook"} xref: CAS:50-28-2 {source="ChemIDplus"} xref: Chemspider:5554 xref: Drug_Central:1057 {source="DrugCentral"} xref: DrugBank:DB00783 xref: Gmelin:290805 {source="Gmelin"} xref: HMDB:HMDB0000151 xref: KEGG:C00951 xref: KEGG:D00105 xref: LINCS:LSM-2421 xref: LIPID_MAPS_instance:LMST02010001 {source="LIPID MAPS"} xref: PDBeChem:EST xref: PMID:10438974 {source="Europe PMC"} xref: PMID:10585175 {source="Europe PMC"} xref: PMID:10843196 {source="Europe PMC"} xref: PMID:11703424 {source="Europe PMC"} xref: PMID:14681337 {source="Europe PMC"} xref: PMID:16313478 {source="Europe PMC"} xref: PMID:17124377 {source="Europe PMC"} xref: PMID:1777462 {source="Europe PMC"} xref: PMID:23901460 {source="Europe PMC"} xref: PMID:24134630 {source="Europe PMC"} xref: PMID:24449492 {source="Europe PMC"} xref: PMID:3621671 {source="Europe PMC"} xref: PMID:8098802 {source="Europe PMC"} xref: PMID:8567793 {source="Europe PMC"} xref: Reaxys:1914275 {source="Reaxys"} xref: Wikipedia:Estradiol is_a: CHEBI:23965 ! estradiol is_a: CHEBI:35343 ! 17beta-hydroxy steroid relationship: has_role CHEBI:176497 ! geroprotector 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 {source="Europe PMC"} xref: CAS:107-87-9 {source="NIST Chemistry WebBook"} xref: CAS:107-87-9 {source="KEGG COMPOUND"} xref: CAS:107-87-9 {source="ChemIDplus"} xref: HMDB:HMDB0034235 xref: KEGG:C01949 xref: LIPID_MAPS_instance:LMFA12000003 {source="LIPID MAPS"} xref: MetaCyc:PENTAN-2-ONE xref: PDBeChem:PNH xref: PMID:22364569 {source="Europe PMC"} xref: Reaxys:506058 {source="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 {source="KEGG COMPOUND"} xref: CAS:10102-43-9 {source="NIST Chemistry WebBook"} xref: CAS:10102-43-9 {source="ChemIDplus"} xref: DrugBank:DB00435 xref: Gmelin:451 {source="Gmelin"} xref: KEGG:C00533 xref: KEGG:D00074 xref: MolBase:943 xref: PDBeChem:NO xref: Reaxys:3587257 {source="Reaxys"} xref: Wikipedia:Nitric_oxide is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:62764 ! reactive nitrogen species relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/NO/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWUXSHHQAYIFBG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.00614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N]=O" xsd:string [Term] id: CHEBI:16482 name: naphthalene namespace: chebi_ontology alt_id: CHEBI:14638 alt_id: CHEBI:25469 alt_id: CHEBI:44619 alt_id: CHEBI:7472 def: "An aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia." [] subset: 3_STAR synonym: "naftaleno" RELATED [ChEBI] synonym: "naftalina" RELATED [ChEBI] synonym: "naphtalene" RELATED [ChEBI] synonym: "naphtaline" RELATED [ChEBI] synonym: "Naphthalen" RELATED [ChEBI] synonym: "NAPHTHALENE" EXACT [PDBeChem] synonym: "Naphthalene" EXACT [KEGG_COMPOUND] synonym: "naphthalene" EXACT [UniProt] synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "Naphthalin" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1421310 {source="Beilstein"} xref: CAS:91-20-3 {source="ChemIDplus"} xref: CAS:91-20-3 {source="KEGG COMPOUND"} xref: CAS:91-20-3 {source="NIST Chemistry WebBook"} xref: Gmelin:3347 {source="Gmelin"} xref: HMDB:HMDB0029751 xref: KEGG:C00829 xref: KNApSAcK:C00001259 xref: MetaCyc:NAPHTHALENE xref: PDBeChem:NPY xref: PMID:10814889 {source="Europe PMC"} xref: PMID:11202734 {source="Europe PMC"} xref: PMID:16220979 {source="Europe PMC"} xref: PMID:16699520 {source="Europe PMC"} xref: PMID:17850896 {source="Europe PMC"} xref: PMID:26875834 {source="Europe PMC"} xref: PMID:26895256 {source="Europe PMC"} xref: PMID:27439360 {source="Europe PMC"} xref: PPDB:1312 xref: Reaxys:1421310 {source="Reaxys"} xref: UM-BBD_compID:c0333 {source="UM-BBD"} xref: Wikipedia:Naphthalene is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35426 ! ortho-fused bicyclic arene relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:68494 ! apoptosis inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFWIBTONFRDIAS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.17052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2ccccc2c1" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: Beilstein:81853 {source="Beilstein"} xref: CAS:62-46-4 {source="KEGG COMPOUND"} xref: CAS:62-46-4 {source="ChemIDplus"} xref: CAS:62-46-4 {source="NIST Chemistry WebBook"} xref: Drug_Central:4732 {source="DrugCentral"} xref: DrugBank:DB00166 xref: ECMDB:ECMDB01451 xref: Gmelin:720915 {source="Gmelin"} xref: KEGG:C00725 xref: KEGG:D00086 xref: PMID:15328413 {source="Europe PMC"} xref: PMID:7519986 {source="Europe PMC"} xref: PMID:7548757 {source="Europe PMC"} xref: Reaxys:81853 {source="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:176497 ! geroprotector 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 {source="NIST Chemistry WebBook"} xref: CAS:7783-07-5 {source="ChemIDplus"} xref: KEGG:C01528 xref: UM-BBD_compID:c0745 {source="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 {source="Beilstein"} xref: Gmelin:324424 {source="Gmelin"} xref: KEGG:C01013 xref: Reaxys:3903725 {source="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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): carbonating agent, packaging gas, preservative, propellant. 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 {source="Beilstein"} xref: CAS:124-38-9 {source="ChemIDplus"} xref: CAS:124-38-9 {source="NIST Chemistry WebBook"} xref: CAS:124-38-9 {source="KEGG COMPOUND"} xref: Codex:\:290 xref: Drug_Central:4256 {source="DrugCentral"} xref: Europe:\:290 xref: Gmelin:989 {source="Gmelin"} xref: HMDB:HMDB0001967 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3059 xref: KEGG:C00011 xref: KEGG:D00004 xref: MetaCyc:CARBON-DIOXIDE xref: MolBase:752 xref: PDBeChem:CO2 xref: PMID:10826146 {source="Europe PMC"} xref: PMID:11094503 {source="Europe PMC"} xref: PMID:11584085 {source="Europe PMC"} xref: PMID:11802652 {source="Europe PMC"} xref: PMID:14639145 {source="Europe PMC"} xref: PMID:15050588 {source="Europe PMC"} xref: PMID:16591971 {source="Europe PMC"} xref: PMID:16656478 {source="Europe PMC"} xref: PMID:16659660 {source="Europe PMC"} xref: PMID:17190796 {source="Europe PMC"} xref: PMID:17448243 {source="Europe PMC"} xref: PMID:17878298 {source="Europe PMC"} xref: PMID:17884085 {source="Europe PMC"} xref: PMID:19043767 {source="Europe PMC"} xref: PMID:19259576 {source="Europe PMC"} xref: PMID:19854893 {source="Europe PMC"} xref: PMID:23384758 {source="Europe PMC"} xref: PMID:23828359 {source="Europe PMC"} xref: PMID:24258718 {source="Europe PMC"} xref: PMID:8482095 {source="Europe PMC"} xref: PMID:8818713 {source="Europe PMC"} xref: PMID:8869828 {source="Europe PMC"} xref: PMID:9611769 {source="Europe PMC"} xref: PMID:9730350 {source="Europe PMC"} xref: PPDB:119 xref: Reaxys:1900390 {source="Reaxys"} xref: UM-BBD_compID:c0131 {source="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 property_value: IAO:0000118 "carbon dioxide" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16541 name: protein polypeptide chain namespace: chebi_ontology alt_id: CHEBI:8526 def: "A naturally occurring polypeptide synthesized at the ribosome." [] subset: 3_STAR synonym: "a protein" RELATED [UniProt] synonym: "polypeptide chain" RELATED [ChEBI] synonym: "Protein" RELATED [KEGG_COMPOUND] synonym: "protein polypeptide chains" RELATED [ChEBI] xref: KEGG:C00017 is_a: CHEBI:15841 ! polypeptide relationship: has_part CHEBI:33700 ! proteinogenic amino-acid residue [Term] id: CHEBI: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 {source="Europe PMC"} xref: Beilstein:1894593 {source="Beilstein"} xref: CAS:143-50-0 {source="ChemIDplus"} xref: CAS:143-50-0 {source="KEGG COMPOUND"} xref: CAS:143-50-0 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0059603 xref: KEGG:C01792 xref: LINCS:LSM-36918 xref: Patent:US2616825 xref: Patent:US2616928 xref: PMID:19167793 {source="Europe PMC"} xref: PMID:20566993 {source="Europe PMC"} xref: PMID:21852857 {source="Europe PMC"} xref: PMID:22683396 {source="Europe PMC"} xref: PMID:23706897 {source="Europe PMC"} xref: PMID:23827360 {source="Europe PMC"} xref: PMID:24401561 {source="Europe PMC"} xref: PPDB:1293 xref: Reaxys:1894593 {source="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 {source="Beilstein"} xref: CAS:99-20-7 {source="KEGG COMPOUND"} xref: CAS:99-20-7 {source="ChemIDplus"} xref: CAS:99-20-7 {source="NIST Chemistry WebBook"} xref: Gmelin:2145829 {source="Gmelin"} xref: HMDB:HMDB0000975 xref: KEGG:C01083 xref: KEGG:G00293 xref: KNApSAcK:C00001152 xref: LINCS:LSM-37121 xref: MetaCyc:TREHALOSE xref: PDBeChem:TRE xref: PMID:17439666 {source="Europe PMC"} xref: PMID:20477758 {source="Europe PMC"} xref: Reaxys:1292766 {source="Reaxys"} xref: Wikipedia:Trehalose is_a: CHEBI:27082 ! trehalose relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDTRYLNUVZCQOY-LIZSDCNHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:507-09-5 {source="ChemIDplus"} xref: CAS:507-09-5 {source="NIST Chemistry WebBook"} xref: CAS:507-09-5 {source="KEGG COMPOUND"} xref: Gmelin:49262 {source="Gmelin"} xref: KEGG:C01857 xref: PMID:23298036 {source="Europe PMC"} xref: Reaxys:773684 {source="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 {source="ChemIDplus"} xref: CAS:463-58-1 {source="NIST Chemistry WebBook"} xref: CAS:463-58-1 {source="KEGG COMPOUND"} xref: KEGG:C07331 xref: Reaxys:1697284 {source="Reaxys"} xref: UM-BBD_compID:c0562 {source="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 {source="Beilstein"} xref: CAS:100-66-3 {source="ChemIDplus"} xref: CAS:100-66-3 {source="NIST Chemistry WebBook"} xref: CAS:100-66-3 {source="KEGG COMPOUND"} xref: Gmelin:2964 {source="Gmelin"} xref: HMDB:HMDB0033895 xref: KEGG:C01403 xref: MetaCyc:CPD-395 xref: PMID:11944828 {source="Europe PMC"} xref: PMID:24814399 {source="Europe PMC"} xref: Reaxys:506892 {source="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 {source="KEGG COMPOUND"} xref: CAS:72-55-9 {source="ChemIDplus"} xref: KEGG:C04596 xref: PMID:11513126 {source="Europe PMC"} xref: PMID:15710169 {source="Europe PMC"} xref: PMID:24328540 {source="Europe PMC"} xref: Reaxys:1913355 {source="Reaxys"} xref: UM-BBD_compID:c0406 {source="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 {source="ChemIDplus"} xref: CAS:79-01-6 {source="ChemIDplus"} xref: CAS:79-01-6 {source="NIST Chemistry WebBook"} xref: CAS:79-01-6 {source="KEGG COMPOUND"} xref: Drug_Central:3628 {source="DrugCentral"} xref: Gmelin:184631 {source="Gmelin"} xref: HMDB:HMDB0029593 xref: KEGG:C06790 xref: LINCS:LSM-37096 xref: PDBeChem:TCV xref: PMID:10459493 {source="Europe PMC"} xref: PMID:11280697 {source="Europe PMC"} xref: PMID:14780843 {source="Europe PMC"} xref: PMID:15019957 {source="Europe PMC"} xref: PMID:16641322 {source="Europe PMC"} xref: PMID:24517489 {source="Europe PMC"} xref: PMID:25278505 {source="Europe PMC"} xref: PMID:33930529 {source="Europe PMC"} xref: PMID:8319644 {source="Europe PMC"} xref: Reaxys:1736782 {source="Reaxys"} xref: UM-BBD_compID:c0009 {source="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 "131.380" 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 {source="ChemIDplus"} xref: CAS:107-18-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031652 xref: KEGG:C02001 xref: MetaCyc:ALLYL-ALCOHOL xref: PMID:18383315 {source="Europe PMC"} xref: PMID:24594943 {source="Europe PMC"} xref: PPDB:2698 xref: Reaxys:605307 {source="Reaxys"} xref: Wikipedia:Allyl_alcohol is_a: CHEBI:134394 ! primary allylic alcohol is_a: CHEBI:26300 ! propenol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XXROGKLTLUQVRX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.07914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC=C" xsd:string [Term] id: CHEBI:16634 name: raffinose namespace: chebi_ontology alt_id: CHEBI:15015 alt_id: CHEBI:26521 alt_id: CHEBI:49843 alt_id: CHEBI:8771 def: "A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively." [] subset: 3_STAR synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN] synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Gossypose" RELATED [KEGG_COMPOUND] synonym: "Melitose" RELATED [KEGG_COMPOUND] synonym: "Melitriose" RELATED [KEGG_COMPOUND] synonym: "Raffinose" EXACT [KEGG_COMPOUND] synonym: "raffinose" EXACT [UniProt] synonym: "rafinose" RELATED [ChEBI] synonym: "raflinose" RELATED [ChEBI] xref: CAS:512-69-6 {source="ChemIDplus"} xref: CAS:512-69-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0003213 xref: KEGG:C00492 xref: KEGG:G00249 xref: KNApSAcK:C00001145 xref: MetaCyc:CPD-1099 xref: PDBeChem:RAF xref: PMID:23317449 {source="Europe PMC"} xref: PMID:23879777 {source="Europe PMC"} xref: PMID:23882273 {source="Europe PMC"} xref: PMID:24001862 {source="Europe PMC"} xref: PMID:24354450 {source="Europe PMC"} xref: PMID:24360500 {source="Europe PMC"} xref: Reaxys:99543 {source="Reaxys"} xref: Wikipedia:Raffinose is_a: CHEBI:27150 ! trisaccharide is_a: CHEBI:74961 ! raffinose family oligosaccharide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H32O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUPFEKGTMRGPLJ-ZQSKZDJDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "504.43710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "504.16903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:16646 name: carbohydrate namespace: chebi_ontology alt_id: CHEBI:15131 alt_id: CHEBI:23008 alt_id: CHEBI:9318 def: "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates." [] subset: 3_STAR synonym: "a carbohydrate" RELATED [UniProt] synonym: "carbohidrato" RELATED [IUPAC] synonym: "carbohidratos" RELATED [IUPAC] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC] synonym: "glucide" RELATED [ChEBI] synonym: "glucides" RELATED [ChEBI] synonym: "glucido" RELATED [ChEBI] synonym: "glucidos" RELATED [ChEBI] synonym: "hydrates de carbone" RELATED [ChEBI] synonym: "Kohlenhydrat" RELATED [ChEBI] synonym: "Kohlenhydrate" RELATED [ChEBI] synonym: "saccharide" RELATED [IUPAC] synonym: "saccharides" RELATED [IUPAC] synonym: "saccharidum" RELATED [ChEBI] xref: Wikipedia:Carbohydrate is_a: CDNO:0000001 ! dietary nutritional component is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives is_a: FOODON:03420152 ! carbohydrate extract, concentrate, or isolate property_value: IAO:0000111 "carbohydrate" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: Gmelin:324523 {source="Gmelin"} xref: KEGG:C00186 xref: MetaCyc:L-LACTATE xref: Reaxys:4655977 {source="Reaxys"} xref: UM-BBD_compID:c0152 {source="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 property_value: IAO:0000111 "peptide" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:166831 name: copper chelator namespace: chebi_ontology def: "A chelator that is any compound containing a ligand (typically organic) which is able to form a bond to a central copper atom at two or more points." [] subset: 3_STAR synonym: "copper chelate" RELATED [ChEBI] synonym: "copper chelating agent" RELATED [ChEBI] synonym: "copper chelating agents" RELATED [ChEBI] synonym: "copper chelator" EXACT [ChEBI] synonym: "copper chelators" RELATED [ChEBI] xref: PMID:24934357 {source="Europe PMC"} xref: PMID:29710396 {source="Europe PMC"} is_a: CHEBI:38161 ! chelator [Term] id: CHEBI: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 {source="KEGG COMPOUND"} xref: KEGG:C00477 xref: KNApSAcK:C00003651 xref: LIPID_MAPS_instance:LMST01010210 {source="LIPID MAPS"} xref: PMID:19342482 {source="Europe PMC"} xref: PMID:22310011 {source="Europe PMC"} xref: PMID:22828514 {source="Europe PMC"} xref: PMID:23017214 {source="Europe PMC"} xref: PMID:23072462 {source="Europe PMC"} xref: Reaxys:2422986 {source="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:166881 name: poly(ethylene-co-vinyl acetate) namespace: chebi_ontology def: "An elastomeric copolymer of ethylene and vinyl acetate used to produce \"rubber-like\" materials." [] subset: 3_STAR synonym: "Baymod" RELATED BRAND_NAME [ChEBI] synonym: "Elvax" RELATED BRAND_NAME [ChEBI] synonym: "ethylene polymer with vinyl acetate" RELATED [ChemIDplus] synonym: "ethylene vinyl acetate" RELATED [ChEBI] synonym: "ethylene vinyl acetate copolymer" RELATED [ChemIDplus] synonym: "ethylene-vinyl acetate" RELATED [ChEBI] synonym: "ethylene-vinyl acetate copolymer" RELATED [ChemIDplus] synonym: "ethylene/VA copolymer" RELATED [ChemIDplus] synonym: "ethylene/vinyl acetate copolymer" RELATED [ChEBI] synonym: "ethylenevinylacetate copolymer" RELATED [ChemIDplus] synonym: "EVA" RELATED [ChEBI] synonym: "Levamelt" RELATED BRAND_NAME [ChEBI] synonym: "Levapren" RELATED BRAND_NAME [ChEBI] synonym: "Nipoflex" RELATED BRAND_NAME [ChEBI] synonym: "PEVA" RELATED [ChEBI] synonym: "poly(ethylene-co-vinyl acetate)" EXACT [ChEBI] synonym: "poly(ethylene-vinyl acetate)" RELATED [ChEBI] synonym: "vinyl acetate-ethylene copolymer" RELATED [ChemIDplus] xref: AGR:IND605253205 {source="Europe PMC"} xref: CAS:24937-78-8 {source="ChemIDplus"} xref: PMID:16053563 {source="Europe PMC"} xref: PMID:19031647 {source="Europe PMC"} xref: PMID:25242410 {source="Europe PMC"} xref: PMID:26635146 {source="Europe PMC"} xref: PMID:26875544 {source="Europe PMC"} xref: PMID:28294184 {source="Europe PMC"} xref: PMID:28789964 {source="Europe PMC"} xref: PMID:29660460 {source="Europe PMC"} xref: PMID:30223559 {source="Europe PMC"} xref: PMID:30440763 {source="Europe PMC"} xref: PMID:30769043 {source="Europe PMC"} xref: PMID:31032003 {source="Europe PMC"} xref: PMID:31974730 {source="Europe PMC"} xref: PMID:32507163 {source="Europe PMC"} xref: PMID:32759806 {source="Europe PMC"} xref: PMID:33092105 {source="Europe PMC"} xref: PMID:6527279 {source="Europe PMC"} xref: Wikipedia:Ethylene-vinyl_acetate is_a: CHEBI:60804 ! copolymer relationship: has_part CHEBI:18153 ! ethene relationship: has_part CHEBI:46916 ! vinyl acetate 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 "(C2H4)x.(C4H6O2)y" xsd:string [Term] id: CHEBI:166890 name: phenolic acid namespace: chebi_ontology def: "Phenols that include substances containing a phenolic ring and at least one organic carboxylic acid function." [] subset: 2_STAR synonym: "phenolcarboxylic acids" RELATED [] xref: CAS:29656-58-4 xref: Wikipedia:https\://en.wikipedia.org/wiki/Phenolic_acid is_a: CDNO:0000013 ! plant secondary metabolite property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:166902 name: noradrenaline(1+) namespace: chebi_ontology subset: 2_STAR synonym: "noradrenaline" RELATED [UniProt] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:33569 ! noradrenaline property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SFLSHLFXELFNJZ-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.08117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=CC(=C1O)O)C(C[NH3+])O" xsd:string [Term] id: CHEBI:166975 name: soybean oil is_a: CHEBI:60004 ! mixture [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 {source="KEGG COMPOUND"} xref: CAS:420-04-2 {source="ChemIDplus"} xref: DrugBank:DB02679 xref: Gmelin:784 {source="Gmelin"} xref: KEGG:C01566 xref: KEGG:D00123 xref: PDBeChem:CNN xref: PMID:15991038 {source="Europe PMC"} xref: PMID:17989515 {source="Europe PMC"} xref: PMID:24429000 {source="Europe PMC"} xref: PMID:24709147 {source="Europe PMC"} xref: PPDB:184 xref: Reaxys:1732569 {source="Reaxys"} xref: UM-BBD_compID:c0597 {source="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:167055 name: Jasmonate derivatives namespace: chebi_ontology def: "Any octanoid that is derived from jasmonate." [] subset: 2_STAR is_a: CHEBI:36326 ! octadecanoid [Term] id: CHEBI:16708 name: adenine namespace: chebi_ontology alt_id: CHEBI:13733 alt_id: CHEBI:22236 alt_id: CHEBI:2470 alt_id: CHEBI:40579 def: "The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6." [] subset: 3_STAR synonym: "6-Aminopurine" RELATED [KEGG_COMPOUND] synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC] synonym: "A" RELATED [ChEBI] synonym: "Ade" RELATED [CBN] synonym: "Adenin" RELATED [NIST_Chemistry_WebBook] synonym: "ADENINE" EXACT [PDBeChem] synonym: "Adenine" EXACT [KEGG_COMPOUND] synonym: "adenine" EXACT [UniProt] xref: Beilstein:608603 {source="Beilstein"} xref: CAS:73-24-5 {source="KEGG COMPOUND"} xref: CAS:73-24-5 {source="ChemIDplus"} xref: CAS:73-24-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:89 {source="DrugCentral"} xref: DrugBank:DB00173 xref: Gmelin:3903 {source="Gmelin"} xref: HMDB:HMDB0000034 xref: KEGG:C00147 xref: KEGG:D00034 xref: KNApSAcK:C00001490 xref: MetaCyc:ADENINE xref: PDBeChem:ADE xref: PMID:11985597 {source="Europe PMC"} xref: PMID:12829005 {source="Europe PMC"} xref: PMID:12951489 {source="Europe PMC"} xref: PMID:15063338 {source="Europe PMC"} xref: PMID:15715490 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:608603 {source="Reaxys"} xref: Wikipedia:Adenine is_a: CHEBI:20706 ! 6-aminopurines is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H5N5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GFFGJBXGBJISGV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.12690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.05450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2[nH]cnc12" xsd:string [Term] id: CHEBI:167095 name: secondary fatty alcohol namespace: chebi_ontology def: "A fatty alcohol consisting of a chain of 3 to greater than 27 carbon atoms in which a hydroxy group is attached to a saturated carbon atom different from the terminal carbons. Secondary fatty alcohols may be saturated or unsaturated and may be branched or unbranched." [] subset: 2_STAR synonym: "a secondary fatty alcohol" RELATED [UniProt] is_a: CHEBI:24026 ! fatty alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2OR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.026" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(O)*" 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 {source="Beilstein"} xref: CAS:2634-33-5 {source="ChemIDplus"} xref: HMDB:HMDB0034413 xref: PMID:10201825 {source="Europe PMC"} xref: PMID:10604041 {source="Europe PMC"} xref: PMID:17988285 {source="Europe PMC"} xref: PMID:21903403 {source="Europe PMC"} xref: PMID:23429043 {source="Europe PMC"} xref: PMID:6446435 {source="Europe PMC"} xref: PMID:8833462 {source="Europe PMC"} xref: PMID:9046655 {source="Europe PMC"} xref: PMID:9231500 {source="Europe PMC"} xref: PPDB:1361 xref: Reaxys:119510 {source="Reaxys"} xref: Wikipedia:Benzisothiazolinone is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound relationship: has_role CHEBI:139492 ! sensitiser 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 {source="Beilstein"} xref: Beilstein:5768734 {source="Beilstein"} xref: Beilstein:94996 {source="Beilstein"} xref: CAS:76-57-3 {source="NIST Chemistry WebBook"} xref: CAS:76-57-3 {source="KEGG COMPOUND"} xref: CAS:76-57-3 {source="ChemIDplus"} xref: Drug_Central:725 {source="DrugCentral"} xref: DrugBank:DB00318 xref: Gmelin:232454 {source="Gmelin"} xref: KEGG:C06174 xref: KNApSAcK:C00001837 xref: PMID:2215478 {source="Europe PMC"} xref: PMID:23507688 {source="Europe PMC"} xref: PMID:24069665 {source="Europe PMC"} xref: PMID:24176887 {source="Europe PMC"} xref: PMID:24324229 {source="Europe PMC"} xref: PMID:24396053 {source="Europe PMC"} xref: PMID:24458010 {source="Europe PMC"} xref: PMID:24491926 {source="Europe PMC"} xref: PMID:24517264 {source="Europe PMC"} xref: PMID:9776433 {source="Europe PMC"} xref: Reaxys:94996 {source="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 {source="Beilstein"} xref: CAS:71-43-2 {source="ChemIDplus"} xref: CAS:71-43-2 {source="NIST Chemistry WebBook"} xref: CAS:71-43-2 {source="KEGG COMPOUND"} xref: Gmelin:1671 {source="Gmelin"} xref: HMDB:HMDB0001505 xref: KEGG:C01407 xref: PDBeChem:BNZ xref: PMID:11684179 {source="Europe PMC"} xref: PMID:11993966 {source="Europe PMC"} xref: PMID:12857942 {source="Europe PMC"} xref: PMID:14677922 {source="Europe PMC"} xref: PMID:15468289 {source="Europe PMC"} xref: PMID:15935818 {source="Europe PMC"} xref: PMID:16161967 {source="Europe PMC"} xref: PMID:17373369 {source="Europe PMC"} xref: PMID:18072742 {source="Europe PMC"} xref: PMID:18407866 {source="Europe PMC"} xref: PMID:18409691 {source="Europe PMC"} xref: PMID:18836923 {source="Europe PMC"} xref: PMID:19228219 {source="Europe PMC"} xref: PMID:21325737 {source="Europe PMC"} xref: PMID:23088855 {source="Europe PMC"} xref: PMID:23222815 {source="Europe PMC"} xref: PMID:23534829 {source="Europe PMC"} xref: PMID:6353911 {source="Europe PMC"} xref: PMID:8124204 {source="Europe PMC"} xref: Reaxys:969212 {source="Reaxys"} xref: UM-BBD_compID:c0142 {source="UM-BBD"} xref: Wikipedia:Benzene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33842 ! aromatic annulene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHOVQNZJYSORNB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.11184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccccc1" xsd:string [Term] id: CHEBI:167164 name: mineral nutrient namespace: chebi_ontology def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body" [] def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body." [] subset: 3_STAR synonym: "essential mineral, element" EXACT [] synonym: "mineral nutrient" EXACT [ChEBI] synonym: "mineral nutrients" RELATED [ChEBI] synonym: "nutrient mineral" RELATED [ChEBI] synonym: "nutrient minerals" RELATED [ChEBI] xref: Wikipedia:Mineral_(nutrient) is_a: CDNO:0000001 ! dietary nutritional component is_a: CHEBI:46662 ! mineral relationship: has_role CHEBI:33284 ! nutrient property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:167183 name: piscicide namespace: chebi_ontology def: "A substance which is poisonous to fish and is primarily used to eliminate dominant species of fish in water." [] subset: 3_STAR synonym: "piscicides" RELATED [ChEBI] xref: Wikipedia:Piscicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:167308 name: dextromethadone namespace: chebi_ontology def: "A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (S)-configuration. It is the less active enantiomer of methadone and has very little activity on opioid receptors and mainly responsible for the inhibition of hERG K+ channels and thus for cardiac toxicity. The drug is currently under clinical development for the treatment of major depressive disorder." [] subset: 3_STAR synonym: "(+)-(S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChEBI] synonym: "(+)-methadone" RELATED [ChemIDplus] synonym: "(6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "(6S)-methadone" RELATED [ChemIDplus] synonym: "(S)-(+)-methadone" RELATED [ChEBI] synonym: "(S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChemIDplus] synonym: "(S)-methadone" RELATED [ChemIDplus] synonym: "d-6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChemIDplus] synonym: "d-methadone" RELATED [ChemIDplus] synonym: "REL-1017" RELATED [ChEBI] synonym: "S-(+)-methadone" RELATED [ChemIDplus] synonym: "S-methadone" RELATED [ChemIDplus] xref: CAS:5653-80-5 {source="ChemIDplus"} xref: Chemspider:559067 xref: DrugBank:DB15198 xref: PMID:21175445 {source="Europe PMC"} xref: PMID:23249875 {source="Europe PMC"} xref: PMID:23935979 {source="Europe PMC"} xref: PMID:27055456 {source="Europe PMC"} xref: PMID:27456067 {source="Europe PMC"} xref: PMID:27974484 {source="Europe PMC"} xref: PMID:29458047 {source="Europe PMC"} xref: PMID:30907440 {source="Europe PMC"} xref: PMID:31091116 {source="Europe PMC"} xref: PMID:31368772 {source="Europe PMC"} xref: PMID:31454827 {source="Europe PMC"} xref: PMID:32302325 {source="Europe PMC"} xref: PMID:33345336 {source="Europe PMC"} xref: Reaxys:3213667 {source="Reaxys"} xref: Wikipedia:Dextromethadone is_a: CHEBI:167309 ! 6-(dimethylamino)-4,4-diphenylheptan-3-one relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: is_enantiomer_of CHEBI:136003 ! levomethadone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H27NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "USSIQXCVUWKGNF-KRWDZBQOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "309.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.20926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1" xsd:string [Term] id: CHEBI:167309 name: 6-(dimethylamino)-4,4-diphenylheptan-3-one namespace: chebi_ontology def: "A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4." [] subset: 3_STAR synonym: "6-(dimethylamino)-4,4-diphenyl-3-heptanone" RELATED [ChEBI] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:17087 ! ketone is_a: CHEBI:22712 ! benzenes is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:51614 ! diarylmethane relationship: has_functional_parent CHEBI:50139 ! heptan-3-one property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H27NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "USSIQXCVUWKGNF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "309.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.20926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1" 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 {source="Beilstein"} xref: CAS:120-83-2 {source="NIST Chemistry WebBook"} xref: CAS:120-83-2 {source="ChemIDplus"} xref: CAS:120-83-2 {source="KEGG COMPOUND"} xref: Gmelin:261170 {source="Gmelin"} xref: HMDB:HMDB0004811 xref: KEGG:C02625 xref: MetaCyc:24-DICHLOROPHENOL xref: PMID:10633543 {source="Europe PMC"} xref: Reaxys:742467 {source="Reaxys"} xref: UM-BBD_compID:c0289 {source="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:167559 name: glycan namespace: chebi_ontology def: "Any oligosaccharide, polysaccharide or their derivatives consisting of monosaccharides or monosaccharide derivatives linked by glycosidic bonds. See also http://www.ontobee.org/ontology/GNO?iri=http://purl.obolibrary.org/obo/GNO_00000001." [] subset: 3_STAR synonym: "glycans" RELATED [ChEBI] is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16765 name: tryptamine namespace: chebi_ontology alt_id: CHEBI:15274 alt_id: CHEBI:27161 alt_id: CHEBI:46157 alt_id: CHEBI:9767 def: "An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position." [] subset: 3_STAR synonym: "1H-indole-3-ethanamine" RELATED [NIST_Chemistry_WebBook] synonym: "2-(1H-INDOL-3-YL)ETHANAMINE" RELATED [PDBeChem] synonym: "2-(1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "2-(3-indolyl)ethylamine" RELATED [ChemIDplus] synonym: "3-(2-Aminoethyl)indole" RELATED [KEGG_COMPOUND] synonym: "Tryptamine" EXACT [KEGG_COMPOUND] xref: Beilstein:125513 {source="Beilstein"} xref: CAS:61-54-1 {source="ChemIDplus"} xref: CAS:61-54-1 {source="NIST Chemistry WebBook"} xref: CAS:61-54-1 {source="KEGG COMPOUND"} xref: DrugBank:DB08653 xref: Gmelin:603448 {source="Gmelin"} xref: HMDB:HMDB0000303 xref: KEGG:C00398 xref: KNApSAcK:C00001434 xref: MetaCyc:TRYPTAMINE xref: PDBeChem:TSS xref: PMID:16126914 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24345948 {source="Europe PMC"} xref: PMID:24558969 {source="Europe PMC"} xref: Reaxys:125513 {source="Reaxys"} xref: Wikipedia:Tryptamine is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:38631 ! aminoalkylindole is_a: CHEBI:38958 ! indole alkaloid is_a: CHEBI:64365 ! aralkylamino compound relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:57887 ! tryptaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "APJYDQYYACXCRM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "160.21570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.10005" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1c[nH]c2ccccc12" xsd:string [Term] id: CHEBI:167868 name: morpholinium namespace: chebi_ontology def: "A secondary ammonium ion that is the conjugate acid of morpholine resulting from the protonation of the NH group. Major microspecies at pH 7.3." [] subset: 3_STAR synonym: "morpholin-4-ium" EXACT IUPAC_NAME [IUPAC] xref: Chemspider:4199185 xref: MetaCyc:MORPHOLINE xref: PMID:19586072 {source="Europe PMC"} xref: PMID:25681783 {source="Europe PMC"} xref: PMID:26099357 {source="Europe PMC"} xref: PMID:26744296 {source="Europe PMC"} xref: PMID:28407378 {source="Europe PMC"} xref: PMID:28707619 {source="Europe PMC"} xref: PMID:32149213 {source="Europe PMC"} xref: PMID:32272314 {source="Europe PMC"} is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:34856 ! morpholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNAVUWVOSKDBBP-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.129" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.07569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1COCC[NH2+]1" xsd:string [Term] id: CHEBI:16796 name: melatonin def: "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans." [] is_a: CHEBI:22160 ! acetamides is_a: CHEBI:27162 ! tryptamines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16811 name: methionine namespace: chebi_ontology alt_id: CHEBI:14590 alt_id: CHEBI:25229 alt_id: CHEBI:6829 def: "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4." [] subset: 3_STAR synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "DL-Methionine" RELATED [KEGG_DRUG] synonym: "Hmet" RELATED [IUPAC] synonym: "M" RELATED [ChEBI] synonym: "Met" RELATED [ChEBI] synonym: "Methionin" RELATED [ChEBI] synonym: "Methionine" EXACT [KEGG_COMPOUND] synonym: "methionine" EXACT IUPAC_NAME [IUPAC] synonym: "methionine" EXACT [ChEBI] synonym: "metionina" RELATED [ChEBI] synonym: "Racemethionine" RELATED [KEGG_DRUG] xref: Beilstein:636185 {source="Beilstein"} xref: CAS:59-51-8 {source="NIST Chemistry WebBook"} xref: CAS:59-51-8 {source="ChemIDplus"} xref: CAS:59-51-8 {source="KEGG COMPOUND"} xref: Gmelin:3117 {source="Gmelin"} xref: KEGG:C01733 xref: KEGG:D04983 xref: PMID:16702333 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:2543976 {source="Europe PMC"} xref: Reaxys:636185 {source="Reaxys"} xref: UM-BBD_compID:c0094 {source="UM-BBD"} xref: Wikipedia:Methionine is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32644 ! methioninate relationship: is_conjugate_base_of CHEBI:32646 ! methioninium relationship: is_tautomer_of CHEBI:64558 ! methionine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCCC(N)C(O)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16830 name: methylamine namespace: chebi_ontology alt_id: CHEBI:14595 alt_id: CHEBI:25402 alt_id: CHEBI:44374 alt_id: CHEBI:6864 def: "The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent." [] subset: 3_STAR synonym: "aminomethane" RELATED [NIST_Chemistry_WebBook] synonym: "CH3-NH2" RELATED [IUPAC] synonym: "MeNH2" RELATED [ChEBI] synonym: "Methanamine" RELATED [KEGG_COMPOUND] synonym: "methanamine" EXACT IUPAC_NAME [IUPAC] synonym: "METHYLAMINE" EXACT [PDBeChem] synonym: "Methylamine" EXACT [KEGG_COMPOUND] synonym: "MMA" RELATED [ChemIDplus] synonym: "monomethylamine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:741851 {source="Beilstein"} xref: CAS:74-89-5 {source="ChemIDplus"} xref: CAS:74-89-5 {source="NIST Chemistry WebBook"} xref: CAS:74-89-5 {source="KEGG COMPOUND"} xref: DrugBank:DB01828 xref: Gmelin:145 {source="Gmelin"} xref: HMDB:HMDB0000164 xref: KEGG:C00218 xref: MetaCyc:METHYLAMINE xref: PDBeChem:NME xref: PMID:11580915 {source="Europe PMC"} xref: PMID:11991665 {source="Europe PMC"} xref: PMID:18312416 {source="Europe PMC"} xref: Reaxys:741851 {source="Reaxys"} xref: UM-BBD_compID:c0137 {source="UM-BBD"} xref: Wikipedia:Methylamine is_a: CHEBI:17062 ! primary aliphatic amine is_a: CHEBI:25274 ! methylamines is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_base_of CHEBI:59338 ! methylammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5N/c1-2/h2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BAVYZALUXZFZLV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.05714" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:100-02-7 {source="NIST Chemistry WebBook"} xref: CAS:100-02-7 {source="ChemIDplus"} xref: CAS:100-02-7 {source="KEGG COMPOUND"} xref: DrugBank:DB04417 xref: Gmelin:3311 {source="Gmelin"} xref: HMDB:HMDB0001232 xref: KEGG:C00870 xref: MetaCyc:P-NITROPHENOL xref: PDBeChem:NPO xref: PMID:19365648 {source="Europe PMC"} xref: Reaxys:1281877 {source="Reaxys"} xref: UM-BBD_compID:c0086 {source="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 {source="Beilstein"} xref: CAS:24280-93-1 {source="DrugBank"} xref: CAS:24280-93-1 {source="KEGG DRUG"} xref: CAS:24280-93-1 {source="ChemIDplus"} xref: Drug_Central:1860 {source="DrugCentral"} xref: DrugBank:DB01024 xref: KEGG:D05096 xref: Patent:US4753935 xref: PDBeChem:MOA xref: PMID:11272311 {source="Europe PMC"} xref: PMID:15470161 {source="Europe PMC"} xref: PMID:16629948 {source="Europe PMC"} xref: PMID:16640327 {source="Europe PMC"} xref: PMID:17482154 {source="Europe PMC"} xref: PMID:17498396 {source="Europe PMC"} xref: PMID:18194117 {source="Europe PMC"} xref: PMID:18611107 {source="Europe PMC"} xref: PMID:18996104 {source="Europe PMC"} xref: PMID:19689217 {source="Europe PMC"} xref: Reaxys:318158 {source="Reaxys"} xref: Wikipedia:Mycophenolic_acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33853 ! phenols is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:38831 ! 2-benzofurans relationship: has_functional_parent CHEBI:38355 ! hex-4-enoic acid relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:25442 ! mycotoxin relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:53746 ! EC 1.1.1.205 (IMP dehydrogenase) inhibitor relationship: has_role CHEBI:76964 ! Penicillium metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:62932 ! mycophenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H20O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPNSFSBZBAHARI-RUDMXATFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.33710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.12599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O" xsd:string [Term] id: CHEBI:16842 name: formaldehyde namespace: chebi_ontology alt_id: CHEBI:14274 alt_id: CHEBI:24077 alt_id: CHEBI:337763 alt_id: CHEBI:5142 def: "An aldehyde resulting from the formal oxidation of methanol." [] subset: 3_STAR synonym: "Formaldehyd" RELATED [NIST_Chemistry_WebBook] synonym: "FORMALDEHYDE" EXACT [PDBeChem] synonym: "Formaldehyde" EXACT [KEGG_COMPOUND] synonym: "formaldehyde" EXACT [UniProt] synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "FORMALIN" RELATED [ChEMBL] synonym: "Formalin" RELATED [KEGG_COMPOUND] synonym: "Methanal" RELATED [KEGG_COMPOUND] synonym: "Methylene oxide" RELATED [KEGG_COMPOUND] synonym: "Oxomethane" RELATED [KEGG_COMPOUND] synonym: "Oxomethylene" RELATED [KEGG_COMPOUND] xref: Beilstein:1209228 {source="Beilstein"} xref: CAS:50-00-0 {source="NIST Chemistry WebBook"} xref: CAS:50-00-0 {source="ChemIDplus"} xref: CAS:50-00-0 {source="KEGG COMPOUND"} xref: Drug_Central:3244 {source="DrugCentral"} xref: DrugBank:DB03843 xref: Gmelin:445 {source="Gmelin"} xref: HMDB:HMDB0001426 xref: KEGG:C00067 xref: KEGG:D00017 xref: MetaCyc:FORMALDEHYDE xref: PDBeChem:FOR xref: PMID:110589 {source="Europe PMC"} xref: PMID:12686735 {source="Europe PMC"} xref: PMID:15091529 {source="Europe PMC"} xref: PMID:16423181 {source="Europe PMC"} xref: PMID:17618393 {source="Europe PMC"} xref: PMID:18837732 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PMID:7381846 {source="ChEMBL"} xref: PMID:7548723 {source="Europe PMC"} xref: PMID:7689168 {source="Europe PMC"} xref: PMID:7896413 {source="Europe PMC"} xref: PMID:9686972 {source="Europe PMC"} xref: PPDB:359 xref: Reaxys:1209228 {source="Reaxys"} xref: UM-BBD_compID:c0122 {source="UM-BBD"} xref: Wikipedia:Formaldehyde is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O/c1-2/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WSFSSNUMVMOOMR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.02598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])=O" xsd:string [Term] id: CHEBI:16855 name: D-lysine namespace: chebi_ontology alt_id: CHEBI:12994 alt_id: CHEBI:21046 alt_id: CHEBI:4203 alt_id: CHEBI:42062 def: "The D-enantiomer of the alpha-amino acid lysine." [] subset: 3_STAR synonym: "(2R)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-2,6-diaminohexanoic acid" RELATED [ChEBI] synonym: "D-2,6-Diaminohexanoic acid" RELATED [KEGG_COMPOUND] synonym: "D-Lysin" RELATED [ChEBI] synonym: "D-LYSINE" EXACT [PDBeChem] synonym: "D-Lysine" EXACT [KEGG_COMPOUND] synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC] synonym: "DLY" RELATED [PDBeChem] xref: Beilstein:1722530 {source="Beilstein"} xref: CAS:923-27-3 {source="ChemIDplus"} xref: CAS:923-27-3 {source="KEGG COMPOUND"} xref: DrugBank:DB03252 xref: Gmelin:1926332 {source="Gmelin"} xref: HMDB:HMDB0003405 xref: KEGG:C00739 xref: MetaCyc:CPD-219 xref: PDBeChem:DLY xref: PMID:10571145 {source="Europe PMC"} xref: PMID:10930630 {source="Europe PMC"} xref: PMID:125972 {source="Europe PMC"} xref: PMID:15561717 {source="Europe PMC"} xref: PMID:15914930 {source="Europe PMC"} xref: PMID:16595662 {source="Europe PMC"} xref: PMID:17259313 {source="Europe PMC"} xref: PMID:22569959 {source="Europe PMC"} xref: PMID:23023754 {source="Europe PMC"} xref: PMID:23090865 {source="Europe PMC"} xref: PMID:2435906 {source="Europe PMC"} xref: PMID:2493343 {source="Europe PMC"} xref: PMID:2503300 {source="Europe PMC"} xref: PMID:2510957 {source="Europe PMC"} xref: PMID:4359655 {source="Europe PMC"} xref: PMID:4391118 {source="Europe PMC"} xref: PMID:4710063 {source="Europe PMC"} xref: PMID:5128165 {source="Europe PMC"} xref: PMID:6448848 {source="Europe PMC"} xref: PMID:7563967 {source="Europe PMC"} xref: PMID:77880 {source="Europe PMC"} xref: PMID:8063049 {source="Europe PMC"} xref: PMID:8234494 {source="Europe PMC"} xref: PMID:8405749 {source="Europe PMC"} xref: PMID:9163947 {source="Europe PMC"} xref: PMID:9430472 {source="Europe PMC"} xref: Reaxys:1722530 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:25094 ! lysine relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:32556 ! D-lysinate relationship: is_conjugate_base_of CHEBI:32557 ! D-lysinium(1+) relationship: is_enantiomer_of CHEBI:18019 ! L-lysine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-RXMQYKEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16856 name: glutathione namespace: chebi_ontology alt_id: CHEBI:12402 alt_id: CHEBI:14327 alt_id: CHEBI:24334 alt_id: CHEBI:42873 alt_id: CHEBI:43049 alt_id: CHEBI:5437 def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." [] subset: 3_STAR synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG_COMPOUND] synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG_COMPOUND] synonym: "Glutathione" EXACT [KEGG_COMPOUND] synonym: "Glutathione-SH" RELATED [HMDB] synonym: "GSH" RELATED [KEGG_COMPOUND] synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC] synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG_COMPOUND] synonym: "Reduced glutathione" RELATED [KEGG_COMPOUND] xref: CAS:70-18-8 {source="ChemIDplus"} xref: CAS:70-18-8 {source="KEGG COMPOUND"} xref: Chemspider:111188 xref: Drug_Central:1312 {source="DrugCentral"} xref: DrugBank:DB00143 xref: FooDB:FDB001498 xref: HMDB:HMDB0000125 xref: KEGG:C00051 xref: KEGG:D00014 xref: KNApSAcK:C00001518 xref: MetaCyc:GLUTATHIONE xref: PDBeChem:GSH xref: PMID:10577998 {source="Europe PMC"} xref: PMID:1362956 {source="Europe PMC"} xref: PMID:14988435 {source="Europe PMC"} xref: PMID:16112416 {source="Europe PMC"} xref: PMID:16316931 {source="Europe PMC"} xref: PMID:16391576 {source="Europe PMC"} xref: PMID:16404476 {source="Europe PMC"} xref: PMID:16621738 {source="Europe PMC"} xref: PMID:16650398 {source="Europe PMC"} xref: PMID:16780237 {source="Europe PMC"} xref: PMID:16877380 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:19580823 {source="Europe PMC"} xref: PMID:4200890 {source="Europe PMC"} xref: PMID:4745654 {source="Europe PMC"} xref: PMID:8207209 {source="Europe PMC"} xref: Reaxys:1729812 {source="Reaxys"} xref: Wikipedia:Glutathione is_a: CHEBI:29256 ! thiol is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:83824 ! L-cysteine derivative relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:85046 ! skin lightening agent relationship: is_conjugate_acid_of CHEBI:57925 ! glutathionate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17N3O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSXRVCMGQZWBV-WDSKDSINSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "307.08381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: BPDB:2298 xref: CAS:56-12-2 {source="ChemIDplus"} xref: CAS:56-12-2 {source="NIST Chemistry WebBook"} xref: CAS:56-12-2 {source="KEGG COMPOUND"} xref: Drug_Central:1262 {source="DrugCentral"} xref: DrugBank:DB02530 xref: Gmelin:49775 {source="Gmelin"} xref: HMDB:HMDB0000112 xref: KEGG:C00334 xref: KEGG:D00058 xref: KNApSAcK:C00001337 xref: LIPID_MAPS_instance:LMFA01100039 {source="LIPID MAPS"} xref: MetaCyc:4-AMINO-BUTYRATE xref: PDBeChem:ABU xref: PMID:10630630 {source="Europe PMC"} xref: PMID:10930630 {source="Europe PMC"} xref: PMID:16276116 {source="Europe PMC"} xref: PMID:21614609 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:906818 {source="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 {source="KEGG COMPOUND"} xref: CAS:56-57-5 {source="NIST Chemistry WebBook"} xref: KEGG:C03474 xref: PMID:16448841 {source="Europe PMC"} xref: PMID:24105297 {source="Europe PMC"} xref: Reaxys:165756 {source="Reaxys"} xref: Wikipedia:4-Nitroquinoline_1-oxide is_a: CHEBI:26508 ! quinoline N-oxide is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:50903 ! carcinogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YHQDZJICGQWFHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.15550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.03784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:69-72-7 {source="KEGG COMPOUND"} xref: CAS:69-72-7 {source="ChemIDplus"} xref: CAS:69-72-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:2416 {source="DrugCentral"} xref: DrugBank:DB00936 xref: Gmelin:3418 {source="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 {source="Europe PMC"} xref: PMID:12865403 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:19400653 {source="Europe PMC"} xref: PMID:19816125 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:32807953 {source="Europe PMC"} xref: PMID:3425858 {source="Europe PMC"} xref: Reaxys:774890 {source="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) inhibitor 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:16958 name: beta-alanine namespace: chebi_ontology alt_id: CHEBI:10343 alt_id: CHEBI:12389 alt_id: CHEBI:22821 alt_id: CHEBI:41050 def: "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position." [] subset: 3_STAR synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-aminopropanoic acid" RELATED [ChEBI] synonym: "3-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "bAla" RELATED [ChEBI] synonym: "BETA-ALANINE" EXACT [PDBeChem] synonym: "beta-Alanine" EXACT [KEGG_COMPOUND] synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "beta-aminopropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "H-beta-Ala-OH" RELATED [ChEBI] synonym: "omega-aminopropionic acid" RELATED [ChEBI] xref: Beilstein:906793 {source="Beilstein"} xref: CAS:107-95-9 {source="ChemIDplus"} xref: CAS:107-95-9 {source="KEGG COMPOUND"} xref: CAS:107-95-9 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03107 xref: Gmelin:49614 {source="Gmelin"} xref: HMDB:HMDB0000056 xref: KEGG:C00099 xref: KEGG:D07561 xref: KNApSAcK:C00001333 xref: MetaCyc:B-ALANINE xref: PDBeChem:BAL xref: PMID:11139233 {source="Europe PMC"} xref: PMID:11850512 {source="Europe PMC"} xref: PMID:12107759 {source="Europe PMC"} xref: PMID:12887142 {source="Europe PMC"} xref: PMID:14363188 {source="Europe PMC"} xref: PMID:16934791 {source="Europe PMC"} xref: PMID:18528519 {source="Europe PMC"} xref: PMID:18613640 {source="Europe PMC"} xref: PMID:19239140 {source="Europe PMC"} xref: PMID:19955842 {source="Europe PMC"} xref: PMID:20199122 {source="Europe PMC"} xref: PMID:20386120 {source="Europe PMC"} xref: PMID:20479615 {source="Europe PMC"} xref: PMID:20994958 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:906793 {source="Reaxys"} xref: Wikipedia:Beta-Alanine is_a: CHEBI:33706 ! beta-amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35222 ! inhibitor relationship: has_role CHEBI:48705 ! agonist relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:63070 ! beta-alaninate relationship: is_tautomer_of CHEBI:57966 ! beta-alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCMIRNVEIXFBKS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCC(O)=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:53-06-5 {source="KEGG COMPOUND"} xref: CAS:53-06-5 {source="ChemIDplus"} xref: CAS:53-06-5 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0002802 xref: KEGG:C00762 xref: KEGG:D07749 xref: LIPID_MAPS_instance:LMST02030090 {source="LIPID MAPS"} xref: MetaCyc:CORTISONE xref: PMID:11710540 {source="Europe PMC"} xref: PMID:14874924 {source="Europe PMC"} xref: PMID:2268561 {source="Europe PMC"} xref: PMID:24391193 {source="Europe PMC"} xref: PMID:8989250 {source="Europe PMC"} xref: Reaxys:1356062 {source="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 {source="Beilstein"} xref: CAS:64-85-7 {source="NIST Chemistry WebBook"} xref: CAS:64-85-7 {source="ChemIDplus"} xref: CAS:64-85-7 {source="KEGG COMPOUND"} xref: Drug_Central:820 {source="DrugCentral"} xref: KEGG:C03205 xref: KEGG:D07792 xref: LIPID_MAPS_instance:LMST02030087 {source="LIPID MAPS"} xref: MetaCyc:11-DEOXYCORTICOSTERONE xref: PDBeChem:1CA xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:2062123 {source="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 {source="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 {source="Beilstein"} xref: CAS:56-41-7 {source="ChemIDplus"} xref: CAS:56-41-7 {source="KEGG COMPOUND"} xref: CAS:56-41-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:4255 {source="DrugCentral"} xref: DrugBank:DB00160 xref: ECMDB:ECMDB00161 xref: Gmelin:49628 {source="Gmelin"} xref: HMDB:HMDB0000161 xref: KEGG:C00041 xref: KEGG:D00012 xref: KNApSAcK:C00001332 xref: MetaCyc:ALPHA-ALANINE xref: PDBeChem:ALA_LFOH xref: PMID:18235971 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:3275662 {source="Europe PMC"} xref: Reaxys:1720248 {source="Reaxys"} xref: Wikipedia:Alanine xref: YMDB:YMDB00154 is_a: CHEBI:16449 ! alanine is_a: CHEBI:26463 ! pyruvate family amino acid relationship: has_role CHEBI:77881 ! EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:32431 ! L-alaninate relationship: is_conjugate_base_of CHEBI:32432 ! L-alaninium relationship: is_enantiomer_of CHEBI:15570 ! D-alanine relationship: is_tautomer_of CHEBI:57972 ! L-alanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:16988 name: D-ribose namespace: chebi_ontology alt_id: CHEBI:13011 alt_id: CHEBI:21078 def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde." [] subset: 3_STAR synonym: "D-Rib" RELATED [JCBN] synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB01936 xref: PMID:24404872 {source="Europe PMC"} xref: PMID:24752650 {source="Europe PMC"} is_a: CHEBI:33942 ! ribose relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_enantiomer_of CHEBI:46997 ! L-ribose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.12990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:16990 name: bilirubin IXalpha namespace: chebi_ontology alt_id: CHEBI:13898 alt_id: CHEBI:22870 alt_id: CHEBI:3099 def: "A member of the class of biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin." [] subset: 3_STAR synonym: "1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid" RELATED [ChemIDplus] synonym: "2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus] synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" RELATED [IUPAC] synonym: "3,18-diethenyl-2,7,13,17-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione" RELATED [JCBN] synonym: "Bilirubin" RELATED [KEGG_COMPOUND] synonym: "bilirubin" EXACT IUPAC_NAME [IUPAC] synonym: "bilirubin(Z,Z)" RELATED [ChEBI] synonym: "bilirubin-IXalpha" RELATED [ChEBI] xref: Beilstein:74376 {source="Beilstein"} xref: CAS:635-65-4 {source="KEGG COMPOUND"} xref: CAS:635-65-4 {source="ChemIDplus"} xref: Gmelin:411033 {source="Gmelin"} xref: HMDB:HMDB0000054 xref: KEGG:C00486 xref: KNApSAcK:C00029828 xref: MetaCyc:BILIRUBIN xref: PMID:12799017 {source="Europe PMC"} xref: PMID:18442622 {source="Europe PMC"} xref: PMID:23763371 {source="Europe PMC"} xref: PMID:8605219 {source="Europe PMC"} xref: PMID:9587403 {source="Europe PMC"} xref: Reaxys:74376 {source="Reaxys"} xref: Wikipedia:Bilirubin is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:36735 ! biladienes relationship: has_part CHEBI:142163 ! 24G7 epitope relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57977 ! bilirubin(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H36N4O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BPYKTIZUTYGOLE-IFADSCNNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.66230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.26348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C" xsd:string [Term] id: CHEBI:16991 name: deoxyribonucleic acid namespace: chebi_ontology alt_id: CHEBI:13302 alt_id: CHEBI:21123 alt_id: CHEBI:33698 alt_id: CHEBI:4291 def: "High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms." [] subset: 3_STAR synonym: "(Deoxyribonucleotide)m" RELATED [KEGG_COMPOUND] synonym: "(Deoxyribonucleotide)n" RELATED [KEGG_COMPOUND] synonym: "(Deoxyribonucleotide)n+m" RELATED [KEGG_COMPOUND] synonym: "Deoxyribonucleic acid" EXACT [KEGG_COMPOUND] synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC] synonym: "deoxyribonucleic acids" RELATED [ChEBI] synonym: "Desoxyribonukleinsaeure" RELATED [ChEBI] synonym: "desoxyribose nucleic acid" RELATED [ChemIDplus] synonym: "DNA" RELATED [UniProt] synonym: "DNA" RELATED [KEGG_COMPOUND] synonym: "DNA" RELATED [IUPAC] synonym: "DNAn" RELATED [KEGG_COMPOUND] synonym: "DNAn+1" RELATED [KEGG_COMPOUND] synonym: "DNS" RELATED [ChEBI] synonym: "thymus nucleic acid" RELATED [ChEBI] xref: CAS:9007-49-2 {source="ChemIDplus"} xref: CAS:9007-49-2 {source="KEGG COMPOUND"} xref: KEGG:C00039 is_a: CHEBI:33696 ! nucleic acid relationship: has_part CHEBI:33793 ! canonical deoxyribonucleoside residue relationship: has_part CHEBI:50298 ! canonical deoxyribonucleotide residue relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:144-62-7 {source="KEGG COMPOUND"} xref: CAS:144-62-7 {source="NIST Chemistry WebBook"} xref: CAS:144-62-7 {source="ChemIDplus"} xref: DrugBank:DB03902 xref: Gmelin:2208 {source="Gmelin"} xref: HMDB:HMDB0002329 xref: KEGG:C00209 xref: KNApSAcK:C00001198 xref: LIPID_MAPS_instance:LMFA01170031 {source="LIPID MAPS"} xref: MetaCyc:OXALATE xref: PDBeChem:OXD xref: PMID:15587083 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:385686 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:169952 name: 13-cis-retinoate namespace: chebi_ontology subset: 2_STAR synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate" RELATED [SUBMITTER] synonym: "13-cis-retinoate" EXACT [UniProt] xref: PMID:12576512 {source="SUBMITTER"} is_a: CHEBI:15036 ! retinoate relationship: is_conjugate_base_of CHEBI:6067 ! isotretinoin 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/b9-6+,12-11+,15-8+,16-14-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHGAZHPCJJPHSC-XFYACQKRSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.435" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.20165" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C)(C)CCCC(C)=C1/C=C/C(=C/C=C/C(=C\\C(=O)[O-])/C)/C" xsd:string [Term] id: CHEBI:16997 name: propane-1,2-diol is_a: CHEBI:26284 ! propane-1,2-diols [Term] id: CHEBI:16998 name: D-phenylalanine namespace: chebi_ontology alt_id: CHEBI:13007 alt_id: CHEBI:21067 alt_id: CHEBI:42207 alt_id: CHEBI:4224 def: "The D-enantiomer of phenylalanine." [] subset: 3_STAR synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Phe" RELATED [ChEBI] synonym: "D-PHENYLALANINE" EXACT [PDBeChem] synonym: "D-Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC] synonym: "DPN" RELATED [PDBeChem] synonym: "phenylalanine D-form" RELATED [ChemIDplus] xref: Beilstein:2804068 {source="Beilstein"} xref: CAS:673-06-3 {source="KEGG COMPOUND"} xref: CAS:673-06-3 {source="ChemIDplus"} xref: DrugBank:DB02556 xref: ECMDB:ECMDB20144 xref: Gmelin:83219 {source="Gmelin"} xref: KEGG:C02265 xref: MetaCyc:CPD-216 xref: PDBeChem:DPN xref: PMID:22382026 {source="Europe PMC"} xref: PMID:22397264 {source="Europe PMC"} xref: PMID:24464217 {source="Europe PMC"} xref: PMID:7114516 {source="Europe PMC"} xref: Reaxys:2804068 {source="Reaxys"} xref: YMDB:YMDB00995 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28044 ! phenylalanine relationship: is_conjugate_acid_of CHEBI:32494 ! D-phenylalaninate relationship: is_conjugate_base_of CHEBI:32495 ! D-phenylalaninium relationship: is_enantiomer_of CHEBI:17295 ! L-phenylalanine relationship: is_tautomer_of CHEBI:57981 ! D-phenylalanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.18918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI: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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): colour. subset: 3_STAR synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC] 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" RELATED [ChEBI] 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-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4(3H,10H)-dione" RELATED [IUPAC] synonym: "7,8-dimethyl-10-ribitylisoalloxazine" RELATED [KEGG_COMPOUND] synonym: "Aqua-Flave" RELATED BRAND_NAME [ChemIDplus] synonym: "Beflavin" RELATED BRAND_NAME [ChemIDplus] synonym: "Beflavine" RELATED BRAND_NAME [ChemIDplus] synonym: "Bisulase" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Dermadram" RELATED BRAND_NAME [ChemIDplus] synonym: "E101" RELATED [ChEBI] synonym: "Fiboflavin" RELATED BRAND_NAME [ChemIDplus] synonym: "Flavaxin" RELATED BRAND_NAME [ChemIDplus] synonym: "Flavin Bb" RELATED BRAND_NAME [ChemIDplus] synonym: "Flaxain" RELATED BRAND_NAME [ChemIDplus] synonym: "Hyflavin" RELATED BRAND_NAME [ChemIDplus] synonym: "lactoflavin" RELATED [KEGG_COMPOUND] synonym: "riboflavin" RELATED INN [WHO_MedNet] synonym: "riboflavin (vit B2)" RELATED [DrugCentral] synonym: "riboflavina" RELATED INN [WHO_MedNet] synonym: "riboflavine" RELATED INN [WHO_MedNet] synonym: "riboflavinum" RELATED INN [WHO_MedNet] synonym: "Vitamin B2" RELATED [KEGG_COMPOUND] synonym: "vitamin B2" RELATED [ChEBI] synonym: "vitamin G" RELATED [DrugBank] synonym: "vitasan B2" RELATED [ChemIDplus] xref: Beilstein:97831 {source="Beilstein"} xref: CAS:83-88-5 {source="NIST Chemistry WebBook"} xref: CAS:83-88-5 {source="ChemIDplus"} xref: CAS:83-88-5 {source="KEGG COMPOUND"} xref: Chemspider:431981 xref: Codex:\:101(i) xref: Drug_Central:2834 {source="DrugCentral"} xref: DrugBank:DB00140 xref: Europe:\:101 xref: FooDB:FDB012160 xref: HMDB:HMDB0000244 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3233 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3756 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:10566553 {source="Europe PMC"} xref: PMID:11399071 {source="Europe PMC"} xref: PMID:11606856 {source="Europe PMC"} xref: PMID:12083520 {source="Europe PMC"} xref: PMID:12354259 {source="Europe PMC"} xref: PMID:12927541 {source="Europe PMC"} xref: PMID:14963913 {source="Europe PMC"} xref: PMID:16273338 {source="Europe PMC"} xref: PMID:16460756 {source="Europe PMC"} xref: PMID:16658098 {source="Europe PMC"} xref: PMID:182198 {source="Europe PMC"} xref: PMID:18832377 {source="Europe PMC"} xref: PMID:19169240 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19854891 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:2369885 {source="Europe PMC"} xref: PMID:23818044 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:24816110 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:25468971 {source="Europe PMC"} xref: PMID:25887755 {source="Europe PMC"} xref: PMID:2631092 {source="Europe PMC"} xref: PMID:29937405 {source="Europe PMC"} xref: PMID:3142982 {source="Europe PMC"} xref: PMID:33154451 {source="Europe PMC"} xref: PMID:33304888 {source="Europe PMC"} xref: PMID:33886098 {source="Europe PMC"} xref: PMID:33892358 {source="Europe PMC"} xref: PMID:34156642 {source="Europe PMC"} xref: PMID:3592624 {source="Europe PMC"} xref: PMID:3878498 {source="Europe PMC"} xref: PMID:4019261 {source="Europe PMC"} xref: PMID:6475825 {source="Europe PMC"} xref: PMID:6546833 {source="Europe PMC"} xref: PMID:6650303 {source="Europe PMC"} xref: PMID:7101408 {source="Europe PMC"} xref: PMID:7883462 {source="Europe PMC"} xref: PMID:8487103 {source="Europe PMC"} xref: PMID:8604671 {source="Europe PMC"} xref: PMID:8678471 {source="Europe PMC"} xref: PMID:8976642 {source="Europe PMC"} xref: PMID:9184778 {source="Europe PMC"} xref: PMID:9808225 {source="Europe PMC"} xref: PMID:9874201 {source="Europe PMC"} xref: Reaxys:97831 {source="Reaxys"} xref: Wikipedia:Riboflavin is_a: CHEBI:176838 ! vitamin B2 is_a: CHEBI:30527 ! flavin relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:47868 ! photosensitizing agent relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77182 ! food colouring relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite relationship: is_conjugate_acid_of CHEBI:57986 ! riboflavin(1-) property_value: hasSynonym "riboflavin, synthetic" xsd:string 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 "376.369" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "376.13828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1" xsd:string property_value: IAO:0000118 "riboflavin" xsd:string property_value: IAO:0000118 "vitamin b2" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:57-83-0 {source="KEGG COMPOUND"} xref: CAS:57-83-0 {source="ChemIDplus"} xref: CAS:57-83-0 {source="NIST Chemistry WebBook"} xref: Drug_Central:2279 {source="DrugCentral"} xref: DrugBank:DB00396 xref: Gmelin:708590 {source="Gmelin"} xref: HMDB:HMDB0001830 xref: KEGG:C00410 xref: KEGG:D00066 xref: MetaCyc:PROGESTERONE xref: PDBeChem:STR xref: PMID:10438974 {source="Europe PMC"} xref: PMID:9506942 {source="Europe PMC"} xref: Reaxys:1915950 {source="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 {source="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-Phenylphenol" RELATED [KEGG_COMPOUND] synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "biphenyl-2-ol" EXACT [UniProt] 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 {source="KEGG COMPOUND"} xref: CAS:90-43-7 {source="NIST Chemistry WebBook"} xref: CAS:90-43-7 {source="ChemIDplus"} xref: Drug_Central:4768 {source="DrugCentral"} xref: HMDB:HMDB0032582 xref: KEGG:C02499 xref: KEGG:D08367 xref: PMID:14753781 {source="Europe PMC"} xref: PMID:23156781 {source="Europe PMC"} xref: PMID:23665931 {source="Europe PMC"} xref: PMID:24525378 {source="Europe PMC"} xref: PPDB:1340 xref: Reaxys:606907 {source="Reaxys"} xref: UM-BBD_compID:c0269 {source="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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): antioxidant, foaming agent, packaging gas, propellant. 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 {source="Beilstein"} xref: CAS:10024-97-2 {source="ChemIDplus"} xref: CAS:10024-97-2 {source="NIST Chemistry WebBook"} xref: CAS:10024-97-2 {source="KEGG COMPOUND"} xref: Codex:\:942 xref: Drug_Central:4238 {source="DrugCentral"} xref: Europe:\:942 xref: Gmelin:2153410 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3174 xref: KEGG:C00887 xref: KEGG:D00102 xref: PDBeChem:N2O xref: PMID:11159233 {source="Europe PMC"} xref: PMID:11811748 {source="Europe PMC"} xref: PMID:15316643 {source="Europe PMC"} xref: PMID:15644008 {source="Europe PMC"} xref: PMID:16179535 {source="Europe PMC"} xref: PMID:17093360 {source="Europe PMC"} xref: PMID:18992971 {source="Europe PMC"} xref: PMID:19910265 {source="Europe PMC"} xref: PMID:21622873 {source="Europe PMC"} xref: PMID:23643142 {source="Europe PMC"} xref: PMID:7880215 {source="Europe PMC"} xref: Reaxys:8137358 {source="Reaxys"} xref: UM-BBD_compID:c0650 {source="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 property_value: IAO:0000118 "nitrous oxide" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:17051 name: fluoride namespace: chebi_ontology alt_id: CHEBI:14271 alt_id: CHEBI:49593 alt_id: CHEBI:5113 subset: 3_STAR synonym: "F(-)" RELATED [IUPAC] synonym: "F-" RELATED [KEGG_COMPOUND] synonym: "Fluoride" EXACT [KEGG_COMPOUND] synonym: "fluoride" EXACT [UniProt] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "FLUORIDE ION" RELATED [PDBeChem] synonym: "Fluoride ion" RELATED [KEGG_COMPOUND] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Fluorine anion" RELATED [NIST_Chemistry_WebBook] xref: CAS:16984-48-8 {source="NIST Chemistry WebBook"} xref: CAS:16984-48-8 {source="ChemIDplus"} xref: Gmelin:14905 {source="Gmelin"} xref: KEGG:C00742 xref: PDBeChem:F is_a: CDNO:0000012 ! trace element 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:17053 name: L-aspartic acid namespace: chebi_ontology alt_id: CHEBI:21247 alt_id: CHEBI:40853 alt_id: CHEBI:40900 alt_id: CHEBI:40913 alt_id: CHEBI:40942 alt_id: CHEBI:6193 def: "The L-enantiomer of aspartic acid." [] subset: 3_STAR synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-aminobutanedioic acid" RELATED [ChEBI] synonym: "(S)-2-aminosuccinic acid" RELATED [ChEBI] synonym: "2-Aminosuccinic acid" RELATED [KEGG_COMPOUND] synonym: "Asp" RELATED [ChEBI] synonym: "ASPARTIC ACID" RELATED [PDBeChem] synonym: "D" RELATED [ChEBI] synonym: "L-Asparaginsaeure" RELATED [ChEBI] synonym: "L-Aspartic acid" EXACT [KEGG_COMPOUND] synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1723530 {source="Beilstein"} xref: CAS:56-84-8 {source="KEGG COMPOUND"} xref: CAS:56-84-8 {source="NIST Chemistry WebBook"} xref: CAS:56-84-8 {source="ChemIDplus"} xref: Drug_Central:1550 {source="DrugCentral"} xref: DrugBank:DB00128 xref: ECMDB:ECMDB00191 xref: Gmelin:3333 {source="Gmelin"} xref: HMDB:HMDB0000191 xref: KEGG:C00049 xref: KEGG:D00013 xref: KNApSAcK:C00001342 xref: MetaCyc:L-ASPARTATE xref: PDBeChem:ASP xref: PMID:11568288 {source="Europe PMC"} xref: PMID:21359215 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1723530 {source="Reaxys"} xref: YMDB:YMDB00896 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:22660 ! aspartic acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29991 ! L-aspartate(1-) relationship: is_enantiomer_of CHEBI:17364 ! D-aspartic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKLJMWTZIZZHCS-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.10270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.03751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:17061 name: D-glutamine namespace: chebi_ontology alt_id: CHEBI:12980 alt_id: CHEBI:21024 alt_id: CHEBI:4184 def: "The D-enantiomer of glutamine." [] subset: 3_STAR synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI] synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "D-Glutamin" RELATED [ChEBI] synonym: "D-Glutamine" EXACT [KEGG_COMPOUND] synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "DGN" RELATED [PDBeChem] xref: Beilstein:1723796 {source="Beilstein"} xref: CAS:5959-95-5 {source="KEGG COMPOUND"} xref: CAS:5959-95-5 {source="ChemIDplus"} xref: DrugBank:DB02174 xref: ECMDB:ECMDB03423 xref: Gmelin:1318700 {source="Gmelin"} xref: HMDB:HMDB0003423 xref: KEGG:C00819 xref: MetaCyc:GLUTAMIDE xref: Patent:WO2011109119 xref: PDBeChem:DGN xref: PMID:21048866 {source="Europe PMC"} xref: PMID:21182880 {source="Europe PMC"} xref: PMID:22291598 {source="Europe PMC"} xref: PMID:3697715 {source="Europe PMC"} xref: PMID:7197365 {source="Europe PMC"} xref: Reaxys:1723796 {source="Reaxys"} xref: YMDB:YMDB00990 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28300 ! glutamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32672 ! D-glutaminate relationship: is_conjugate_base_of CHEBI:32673 ! D-glutaminium relationship: is_enantiomer_of CHEBI:18050 ! L-glutamine relationship: is_tautomer_of CHEBI:58000 ! D-glutamine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(O)[C@H](N)CCC(=O)N" xsd:string [Term] id: CHEBI:17062 name: primary aliphatic amine namespace: chebi_ontology alt_id: CHEBI:13431 alt_id: CHEBI:8749 subset: 3_STAR synonym: "primary aliphatic amines" RELATED [ChEBI] synonym: "RCH2NH2" RELATED [KEGG_COMPOUND] synonym: "RCH2NH2" RELATED [ChEBI] xref: KEGG:C00375 is_a: CHEBI:32877 ! primary amine relationship: is_conjugate_base_of CHEBI:58001 ! primary aliphatic ammonium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4NR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.04920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.03437" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC[*]" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:100-01-6 {source="KEGG COMPOUND"} xref: CAS:100-01-6 {source="NIST Chemistry WebBook"} xref: CAS:100-01-6 {source="ChemIDplus"} xref: Gmelin:27331 {source="Gmelin"} xref: KEGG:C02126 xref: MetaCyc:4-NITROANILINE xref: PDBeChem:NIT xref: PMID:23090935 {source="Europe PMC"} xref: PMID:24116023 {source="Europe PMC"} xref: Reaxys:508690 {source="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 {source="Beilstein"} xref: CAS:57-92-1 {source="KEGG COMPOUND"} xref: CAS:57-92-1 {source="ChemIDplus"} xref: Drug_Central:2481 {source="DrugCentral"} xref: DrugBank:DB01082 xref: HMDB:HMDB0015214 xref: KEGG:C00413 xref: KEGG:D08531 xref: MetaCyc:STREPTOMYCIN xref: PDBeChem:SRY xref: Pesticides:streptomycin {source="Alan Wood's Pesticides"} xref: PMID:11228320 {source="Europe PMC"} xref: PMID:11905029 {source="Europe PMC"} xref: PMID:12118520 {source="Europe PMC"} xref: PMID:13030054 {source="Europe PMC"} xref: PMID:13116094 {source="Europe PMC"} xref: PMID:13136149 {source="Europe PMC"} xref: PMID:13596285 {source="Europe PMC"} xref: PMID:13691614 {source="Europe PMC"} xref: PMID:13985260 {source="Europe PMC"} xref: PMID:13990247 {source="Europe PMC"} xref: PMID:14623118 {source="Europe PMC"} xref: PMID:14828344 {source="Europe PMC"} xref: PMID:14852338 {source="Europe PMC"} xref: PMID:14939639 {source="Europe PMC"} xref: PMID:15081082 {source="Europe PMC"} xref: PMID:15137533 {source="Europe PMC"} xref: PMID:15207172 {source="Europe PMC"} xref: PMID:15686853 {source="Europe PMC"} xref: PMID:15736038 {source="Europe PMC"} xref: PMID:16904706 {source="Europe PMC"} xref: PMID:17105735 {source="Europe PMC"} xref: PMID:17238915 {source="Europe PMC"} xref: PMID:17429930 {source="Europe PMC"} xref: PMID:18173084 {source="Europe PMC"} xref: PMID:18916143 {source="Europe PMC"} xref: PMID:19052412 {source="Europe PMC"} xref: PMID:19335957 {source="Europe PMC"} xref: PMID:21350946 {source="Europe PMC"} xref: PMID:21362244 {source="Europe PMC"} xref: PMID:21593257 {source="Europe PMC"} xref: PMID:21937264 {source="Europe PMC"} xref: PMID:22101040 {source="Europe PMC"} xref: Reaxys:74498 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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: "a glycoprotein" RELATED [UniProt] 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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): preservative. 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 {source="Beilstein"} xref: CAS:92-52-4 {source="KEGG COMPOUND"} xref: CAS:92-52-4 {source="NIST Chemistry WebBook"} xref: CAS:92-52-4 {source="ChemIDplus"} xref: Codex:\:230 xref: Europe:\:230 xref: Gmelin:3808 {source="Gmelin"} xref: HMDB:HMDB0034437 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3016 xref: KEGG:C06588 xref: MetaCyc:BIPHENYL xref: PDBeChem:BNL xref: Pesticides:biphenyl {source="Alan Wood's Pesticides"} xref: PMID:21337247 {source="Europe PMC"} xref: PMID:21575716 {source="Europe PMC"} xref: PPDB:82 xref: Reaxys:1634058 {source="Reaxys"} xref: UM-BBD_compID:c0371 {source="UM-BBD"} xref: Wikipedia:Biphenyl is_a: CHEBI:22712 ! benzenes is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:87034 ! aromatic fungicide is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:86328 ! antifungal agrochemical property_value: hasSynonym "diphenyl" xsd:string 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 property_value: IAO:0000118 "biphenyl, diphenyl" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:151-33-7 {source="Beilstein"} xref: ECMDB:ECMDB21229 xref: Gmelin:326340 {source="Gmelin"} xref: KEGG:C01585 xref: MetaCyc:HEXANOATE is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78116 ! fatty acid anion 6:0 relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30776 ! hexanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUZZWVXGSFPDMH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.15034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.07645" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC([O-])=O" xsd:string [Term] id: CHEBI:17137 name: hydrogensulfite namespace: chebi_ontology alt_id: CHEBI:13367 alt_id: CHEBI:5598 subset: 3_STAR synonym: "[SO2(OH)](-)" RELATED [IUPAC] synonym: "Bisulfite" RELATED [KEGG_COMPOUND] synonym: "bisulfite" RELATED [ChemIDplus] synonym: "bisulphite" RELATED [ChemIDplus] synonym: "HSO3(-)" RELATED [IUPAC] synonym: "HSO3-" RELATED [KEGG_COMPOUND] synonym: "Hydrogen sulfite" RELATED [KEGG_COMPOUND] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrosulfite anion" RELATED [ChemIDplus] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC] xref: CAS:15181-46-1 {source="KEGG COMPOUND"} xref: CAS:15181-46-1 {source="ChemIDplus"} xref: Gmelin:1455 {source="Gmelin"} xref: KEGG:C11481 xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17359 ! sulfite relationship: is_conjugate_base_of CHEBI:48854 ! sulfurous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS([O-])=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: BPDB:1393 xref: CAS:110-60-1 {source="KEGG COMPOUND"} xref: CAS:110-60-1 {source="NIST Chemistry WebBook"} xref: CAS:110-60-1 {source="ChemIDplus"} xref: DrugBank:DB01917 xref: ECMDB:ECMDB01414 xref: Gmelin:1715 {source="Gmelin"} xref: HMDB:HMDB0001414 xref: KEGG:C00134 xref: KNApSAcK:C00001428 xref: MetaCyc:PUTRESCINE xref: PDBeChem:PUT xref: PMID:12053479 {source="Europe PMC"} xref: PMID:15453685 {source="Europe PMC"} xref: PMID:16346523 {source="Europe PMC"} xref: PMID:18721677 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:24331418 {source="Europe PMC"} xref: PMID:24820075 {source="Europe PMC"} xref: PMID:24864091 {source="Europe PMC"} xref: Reaxys:605282 {source="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: "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: "propanal" EXACT [UniProt] 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 {source="KEGG COMPOUND"} xref: CAS:123-38-6 {source="NIST Chemistry WebBook"} xref: CAS:123-38-6 {source="ChemIDplus"} xref: HMDB:HMDB0003366 xref: KEGG:C00479 xref: MetaCyc:CPD-665 xref: PDBeChem:CBG xref: PMID:20097366 {source="Europe PMC"} xref: PMID:21568340 {source="Europe PMC"} xref: Reaxys:506010 {source="Reaxys"} xref: UM-BBD_compID:c0207 {source="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-carbamoylpyridine" RELATED [ChemIDplus] synonym: "3-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxamide" RELATED [ChemIDplus] synonym: "beta-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "m-(aminocarbonyl)pyridine" RELATED [ChemIDplus] synonym: "niacin" RELATED [ChEBI] synonym: "Niacinamide" RELATED [KEGG_COMPOUND] synonym: "niamide" RELATED [ChemIDplus] synonym: "Nicotinamid" RELATED [ChEBI] synonym: "nicotinamida" RELATED INN [WHO_MedNet] synonym: "nicotinamide" EXACT [UniProt] synonym: "nicotinamide" RELATED INN [WHO_MedNet] synonym: "nicotinamidum" RELATED INN [WHO_MedNet] synonym: "nicotine acid amide" RELATED [ChemIDplus] synonym: "nicotine amide" RELATED [ChemIDplus] synonym: "nicotinic acid amide" RELATED [ChemIDplus] synonym: "nicotinic amide" RELATED [ChemIDplus] synonym: "Nicotinsaeureamid" RELATED [ChEBI] synonym: "nicotylamide" RELATED [ChemIDplus] synonym: "Nikotinamid" RELATED [ChemIDplus] synonym: "Nikotinsaeureamid" RELATED [ChEBI] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-3-carboxylic acid amide" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChemIDplus] synonym: "Vitamin PP" RELATED [KEGG_COMPOUND] xref: Beilstein:383619 {source="Beilstein"} xref: CAS:98-92-0 {source="ChemIDplus"} xref: CAS:98-92-0 {source="NIST Chemistry WebBook"} xref: CAS:98-92-0 {source="KEGG COMPOUND"} xref: Drug_Central:1906 {source="DrugCentral"} xref: DrugBank:DB02701 xref: FooDB:FDB012485 xref: Gmelin:3336 {source="Gmelin"} xref: HMDB:HMDB0001406 xref: KEGG:C00153 xref: KEGG:D00036 xref: KNApSAcK:C00000209 xref: LINCS:LSM-5428 xref: MetaCyc:NIACINAMIDE xref: Patent:US2904552 xref: Patent:US2993051 xref: PDBeChem:NCA xref: PMID:10884473 {source="Europe PMC"} xref: PMID:11355130 {source="Europe PMC"} xref: PMID:11814060 {source="Europe PMC"} xref: PMID:12014919 {source="Europe PMC"} xref: PMID:12487919 {source="Europe PMC"} xref: PMID:12519385 {source="Europe PMC"} xref: PMID:12709297 {source="Europe PMC"} xref: PMID:12782109 {source="Europe PMC"} xref: PMID:12890690 {source="Europe PMC"} xref: PMID:14729974 {source="Europe PMC"} xref: PMID:14757966 {source="Europe PMC"} xref: PMID:14871431 {source="Europe PMC"} xref: PMID:15497767 {source="Europe PMC"} xref: PMID:15563975 {source="Europe PMC"} xref: PMID:15780941 {source="Europe PMC"} xref: PMID:15807725 {source="Europe PMC"} xref: PMID:15834926 {source="Europe PMC"} xref: PMID:15995937 {source="Europe PMC"} xref: PMID:16029679 {source="Europe PMC"} xref: PMID:16209160 {source="Europe PMC"} xref: PMID:16596767 {source="Europe PMC"} xref: PMID:16766489 {source="Europe PMC"} xref: PMID:16871361 {source="Europe PMC"} xref: PMID:17021258 {source="Europe PMC"} xref: PMID:17129213 {source="Europe PMC"} xref: PMID:18234191 {source="Europe PMC"} xref: PMID:18316796 {source="Europe PMC"} xref: PMID:18368629 {source="Europe PMC"} xref: PMID:18373238 {source="Europe PMC"} xref: PMID:18389009 {source="Europe PMC"} xref: PMID:18514428 {source="Europe PMC"} xref: PMID:18930755 {source="Europe PMC"} xref: PMID:18987186 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19539713 {source="Europe PMC"} xref: PMID:19544437 {source="Europe PMC"} xref: PMID:2026685 {source="Europe PMC"} xref: PMID:21503886 {source="Europe PMC"} xref: PMID:21891976 {source="Europe PMC"} xref: PMID:21918528 {source="Europe PMC"} xref: PMID:21926578 {source="Europe PMC"} xref: PMID:22067079 {source="Europe PMC"} xref: PMID:22160932 {source="Europe PMC"} xref: PMID:22207684 {source="Europe PMC"} xref: PMID:22232263 {source="Europe PMC"} xref: PMID:22281243 {source="Europe PMC"} xref: PMID:22359146 {source="Europe PMC"} xref: PMID:22361740 {source="Europe PMC"} xref: PMID:22407380 {source="Europe PMC"} xref: PMID:22456321 {source="Europe PMC"} xref: PMID:22536229 {source="Europe PMC"} xref: PMID:22543086 {source="Europe PMC"} xref: PMID:22626821 {source="Europe PMC"} xref: PMID:22699421 {source="Europe PMC"} xref: PMID:22709272 {source="Europe PMC"} xref: PMID:22763693 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23016598 {source="Europe PMC"} xref: PMID:23028781 {source="Europe PMC"} xref: PMID:23043891 {source="Europe PMC"} xref: PMID:23047329 {source="Europe PMC"} xref: PMID:24027187 {source="Europe PMC"} xref: PMID:24077178 {source="Europe PMC"} xref: PMID:24559077 {source="Europe PMC"} xref: PMID:24635573 {source="Europe PMC"} xref: PMID:25504347 {source="Europe PMC"} xref: PMID:25561219 {source="Europe PMC"} xref: PMID:31710686 {source="Europe PMC"} xref: PMID:32249824 {source="Europe PMC"} xref: PMID:33196157 {source="Europe PMC"} xref: PMID:33471934 {source="Europe PMC"} xref: PMID:8620561 {source="Europe PMC"} xref: PMID:8767167 {source="Europe PMC"} xref: PMID:9518388 {source="Europe PMC"} xref: Reaxys:383619 {source="Reaxys"} xref: Wikipedia:Nicotinamide is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:26416 ! pyridine alkaloid relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:62913 ! EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:71181 ! Sir2 inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFPAKSUCGFBDDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.12472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1cccnc1" xsd:string [Term] id: CHEBI:17158 name: methylglyoxal namespace: chebi_ontology alt_id: CHEBI:11643 alt_id: CHEBI:14599 alt_id: CHEBI:25303 alt_id: CHEBI:6875 def: "A 2-oxo aldehyde derived from propanal." [] subset: 3_STAR synonym: "1,2-propanedione" RELATED [NIST_Chemistry_WebBook] synonym: "2-Ketopropionaldehyde" RELATED [KEGG_COMPOUND] synonym: "2-Oxopropanal" RELATED [KEGG_COMPOUND] synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus] synonym: "acetylformaldehyde" RELATED [ChemIDplus] synonym: "acetylformyl" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-ketopropionaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "CH3COCHO" RELATED [NIST_Chemistry_WebBook] synonym: "Methylglyoxal" EXACT [KEGG_COMPOUND] synonym: "methylglyoxal" EXACT [UniProt] synonym: "Pyruvaldehyde" RELATED [KEGG_COMPOUND] synonym: "Pyruvic aldehyde" RELATED [KEGG_COMPOUND] xref: Beilstein:906750 {source="Beilstein"} xref: CAS:78-98-8 {source="ChemIDplus"} xref: CAS:78-98-8 {source="NIST Chemistry WebBook"} xref: CAS:78-98-8 {source="KEGG COMPOUND"} xref: KEGG:C00546 xref: KNApSAcK:C00007562 xref: PMID:10373458 {source="Europe PMC"} xref: PMID:10723098 {source="Europe PMC"} xref: PMID:11504881 {source="Europe PMC"} xref: PMID:15520007 {source="Europe PMC"} xref: PMID:17103372 {source="Europe PMC"} xref: PMID:19202315 {source="Europe PMC"} xref: PMID:20096340 {source="Europe PMC"} xref: PMID:22983866 {source="Europe PMC"} xref: PMID:23543734 {source="Europe PMC"} xref: PMID:23845007 {source="Europe PMC"} xref: PMID:24040205 {source="Europe PMC"} xref: PMID:24168114 {source="Europe PMC"} xref: PMID:26861824 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} xref: Reaxys:906750 {source="Reaxys"} xref: Wikipedia:Methylglyoxal is_a: CHEBI:26282 ! propanals is_a: CHEBI:27659 ! 2-oxo aldehyde relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AIJULSRZWUXGPQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.06266" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(C)=O" xsd:string [Term] id: CHEBI:171664 name: antiamoebic agent namespace: chebi_ontology def: "An antiparasitic agent which is effective against amoeba, a genus of single-celled amoeboids in the family Amoebidae." [] subset: 3_STAR synonym: "amebicide" RELATED [ChEBI] synonym: "amebicides" RELATED [ChEBI] synonym: "amoebicide" RELATED [ChEBI] synonym: "amoebicides" RELATED [ChEBI] synonym: "anti-amoebic agent" RELATED [ChEBI] synonym: "anti-amoebic agents" RELATED [ChEBI] synonym: "anti-amoebic drug" RELATED [ChEBI] synonym: "anti-amoebic drugs" RELATED [ChEBI] synonym: "antiamoebic" RELATED [ChEBI] synonym: "antiamoebic agents" RELATED [ChEBI] synonym: "antiamoebic drug" RELATED [ChEBI] synonym: "antiamoebic drugs" RELATED [ChEBI] synonym: "antiamoebics" RELATED [ChEBI] is_a: CHEBI:35442 ! antiparasitic agent [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:124-40-3 {source="NIST Chemistry WebBook"} xref: CAS:124-40-3 {source="ChemIDplus"} xref: CAS:124-40-3 {source="KEGG COMPOUND"} xref: Gmelin:849 {source="Gmelin"} xref: HMDB:HMDB0000087 xref: KEGG:C00543 xref: MetaCyc:DIMETHYLAMINE xref: PDBeChem:DMN xref: PMID:17190852 {source="Europe PMC"} xref: PMID:18282650 {source="Europe PMC"} xref: PMID:22074457 {source="Europe PMC"} xref: Reaxys:605257 {source="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:17187 name: pinene namespace: chebi_ontology alt_id: CHEBI:14839 alt_id: CHEBI:26134 alt_id: CHEBI:8215 subset: 3_STAR synonym: "Pinene" EXACT [KEGG_COMPOUND] synonym: "pinene" EXACT [UniProt] xref: KEGG:C06077 is_a: CHEBI:35187 ! monoterpene relationship: has_parent_hydride CHEBI:35710 ! pinane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.12520" 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 {source="ChemIDplus"} xref: CAS:1689-84-5 {source="ChemIDplus"} xref: CAS:1689-84-5 {source="KEGG COMPOUND"} xref: CAS:1689-84-5 {source="NIST Chemistry WebBook"} xref: Gmelin:1473439 {source="Gmelin"} xref: KEGG:C04178 xref: Pesticides:bromoxynil {source="Alan Wood's Pesticides"} xref: PMID:11910467 {source="Europe PMC"} xref: PMID:24458090 {source="Europe PMC"} xref: PPDB:96 xref: UM-BBD_compID:c0480 {source="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 {source="Beilstein"} xref: CAS:74-97-5 {source="KEGG COMPOUND"} xref: CAS:74-97-5 {source="NIST Chemistry WebBook"} xref: CAS:74-97-5 {source="ChemIDplus"} xref: Gmelin:25577 {source="Gmelin"} xref: KEGG:C02661 xref: MetaCyc:CPD-614 xref: PMID:19243639 {source="Europe PMC"} xref: PMID:22719758 {source="Europe PMC"} xref: PMID:23638678 {source="Europe PMC"} xref: Reaxys:1730801 {source="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 {source="Beilstein"} xref: CAS:147-85-3 {source="NIST Chemistry WebBook"} xref: CAS:147-85-3 {source="ChemIDplus"} xref: CAS:147-85-3 {source="KEGG COMPOUND"} xref: Drug_Central:4125 {source="DrugCentral"} xref: DrugBank:DB00172 xref: Gmelin:50152 {source="Gmelin"} xref: HMDB:HMDB0000162 xref: KEGG:C00148 xref: KEGG:D00035 xref: KNApSAcK:C00001388 xref: MetaCyc:PRO xref: PDBeChem:PRO xref: PMID:11076505 {source="Europe PMC"} xref: PMID:12770004 {source="Europe PMC"} xref: PMID:14975886 {source="Europe PMC"} xref: PMID:15576824 {source="Europe PMC"} xref: PMID:15838615 {source="Europe PMC"} xref: PMID:15894682 {source="Europe PMC"} xref: PMID:15973048 {source="Europe PMC"} xref: PMID:16033917 {source="Europe PMC"} xref: PMID:16190672 {source="Europe PMC"} xref: PMID:16501220 {source="Europe PMC"} xref: PMID:16656443 {source="Europe PMC"} xref: PMID:16657874 {source="Europe PMC"} xref: PMID:16668324 {source="Europe PMC"} xref: PMID:17127472 {source="Europe PMC"} xref: PMID:17608428 {source="Europe PMC"} xref: PMID:18551589 {source="Europe PMC"} xref: PMID:18802692 {source="Europe PMC"} xref: PMID:18973300 {source="Europe PMC"} xref: PMID:19215998 {source="Europe PMC"} xref: PMID:19580280 {source="Europe PMC"} xref: PMID:19656302 {source="Europe PMC"} xref: PMID:19688381 {source="Europe PMC"} xref: PMID:19811425 {source="Europe PMC"} xref: PMID:22139509 {source="Europe PMC"} xref: PMID:22201772 {source="Europe PMC"} xref: PMID:22451406 {source="Europe PMC"} xref: PMID:22475019 {source="Europe PMC"} xref: PMID:22482728 {source="Europe PMC"} xref: PMID:22491679 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:80810 {source="Reaxys"} xref: Wikipedia:L-proline is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:26271 ! proline relationship: has_role CHEBI:23366 ! compatible osmolytes relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32862 ! L-prolinate relationship: is_conjugate_base_of CHEBI:32864 ! L-prolinium relationship: is_enantiomer_of CHEBI:16313 ! D-proline relationship: is_tautomer_of CHEBI:60039 ! L-proline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H]1CCCN1" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:3724-65-0 {source="KEGG COMPOUND"} xref: CAS:3724-65-0 {source="ChemIDplus"} xref: Gmelin:324286 {source="Gmelin"} xref: KEGG:C01771 xref: Reaxys:1098434 {source="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 {source="Beilstein"} xref: CAS:108-39-4 {source="NIST Chemistry WebBook"} xref: CAS:108-39-4 {source="KEGG COMPOUND"} xref: CAS:108-39-4 {source="ChemIDplus"} xref: DrugBank:DB01776 xref: Gmelin:101411 {source="Gmelin"} xref: HMDB:HMDB0002048 xref: KEGG:C01467 xref: KEGG:D04951 xref: MetaCyc:CPD-112 xref: PDBeChem:CRS xref: PMID:15687000 {source="Europe PMC"} xref: PMID:23190556 {source="Europe PMC"} xref: Reaxys:506719 {source="Reaxys"} xref: UM-BBD_compID:c0282 {source="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 {source="KEGG COMPOUND"} xref: KEGG:C00293 xref: Wikipedia:Glucose is_a: CDNO:0000004 ! free sugar 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 property_value: IAO:0000111 "glucose" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:172368 name: brominated flame retardant namespace: chebi_ontology def: "Any organobromine compound that is used as a flame retardant. These chemicals are widely incorporated as additives in consumer products such as electronics, vehicles, polyurethane foams etc, to make them less flammable." [] subset: 3_STAR synonym: "BFR" RELATED [ChEBI] synonym: "BFRs" RELATED [ChEBI] synonym: "brominated flame retardants" RELATED [ChEBI] xref: PMID:31797015 {source="Europe PMC"} xref: PMID:31931892 {source="Europe PMC"} xref: PMID:32588303 {source="Europe PMC"} xref: PMID:32990159 {source="Europe PMC"} xref: PMID:33218769 {source="Europe PMC"} xref: PMID:33252648 {source="Europe PMC"} xref: PMID:33265051 {source="Europe PMC"} xref: PMID:33297226 {source="Europe PMC"} xref: PMID:33310513 {source="Europe PMC"} xref: PMID:33378998 {source="Europe PMC"} xref: PMID:33406001 {source="Europe PMC"} xref: PMID:33427269 {source="Europe PMC"} xref: PMID:33592444 {source="Europe PMC"} xref: PMID:33736204 {source="Europe PMC"} xref: PMID:33773338 {source="Europe PMC"} xref: PMID:33778359 {source="Europe PMC"} xref: PMID:33837942 {source="Europe PMC"} xref: PMID:33857880 {source="Europe PMC"} xref: Wikipedia:Brominated_flame_retardant is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:77853 ! persistent organic pollutant relationship: has_role CHEBI:79314 ! flame retardant [Term] id: CHEBI:172390 name: glycol ether namespace: chebi_ontology def: "A hydroxyether which contains both an ether and alcohol functional groups. It is one of the most versatile classes of organic solvents which are commonly used in paints, cleaners, adhesives, pharmaceuticals and cosmetics." [] subset: 3_STAR synonym: "glycol ethers" RELATED [ChEBI] xref: PMID:28650840 {source="Europe PMC"} xref: PMID:29536623 {source="Europe PMC"} xref: PMID:30471335 {source="Europe PMC"} xref: PMID:31518935 {source="Europe PMC"} xref: PMID:32172156 {source="Europe PMC"} xref: Wikipedia:Glycol_ethers is_a: CHEBI:46789 ! hydroxyether relationship: has_functional_parent CHEBI:13643 ! glycol relationship: has_role CHEBI:48356 ! protic solvent [Term] id: CHEBI:172397 name: perfluoroalkyl substance namespace: chebi_ontology def: "A perfluorinated compound in which the carbon chain atoms are completely fluorinated." [] subset: 3_STAR synonym: "perfluorinated alkylated substance" RELATED [ChEBI] synonym: "perfluorinated alkylated substances" RELATED [ChEBI] synonym: "perfluoroalkyl compound" RELATED [ChEBI] synonym: "perfluoroalkyl compounds" RELATED [ChEBI] synonym: "perfluoroalkyl substances" RELATED [ChEBI] synonym: "PFAS" RELATED [ChEBI] xref: Wikipedia:Per-_and_polyfluoroalkyl_substances is_a: CHEBI:134091 ! perfluorinated compound [Term] id: CHEBI:172406 name: polyfluoroalkyl substance namespace: chebi_ontology def: "An organofluorine compound that has multiple fluorine atoms attached to an alkyl chain (but atleast one of the carbon atoms in the chain is not fully fluorinated)." [] subset: 3_STAR synonym: "PFAS" RELATED [ChEBI] synonym: "polyfluoroalkyl substances" RELATED [ChEBI] xref: Wikipedia:Per-_and_polyfluoroalkyl_substances is_a: CHEBI:37143 ! organofluorine compound [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 {source="Beilstein"} xref: CAS:288-13-1 {source="KEGG COMPOUND"} xref: CAS:288-13-1 {source="NIST Chemistry WebBook"} xref: CAS:288-13-1 {source="ChemIDplus"} xref: DrugBank:DB02757 xref: Gmelin:1360 {source="Gmelin"} xref: KEGG:C00481 xref: PDBeChem:PZO xref: Reaxys:103775 {source="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 {source="Beilstein"} xref: Beilstein:3535285 {source="Beilstein"} xref: Beilstein:3587264 {source="Beilstein"} xref: CAS:630-08-0 {source="KEGG COMPOUND"} xref: CAS:630-08-0 {source="ChemIDplus"} xref: CAS:630-08-0 {source="NIST Chemistry WebBook"} xref: Gmelin:421 {source="Gmelin"} xref: HMDB:HMDB0001361 xref: KEGG:C00237 xref: KEGG:D09706 xref: MetaCyc:CARBON-MONOXIDE xref: MolBase:753 xref: PDBeChem:CMO xref: PMID:10085152 {source="Europe PMC"} xref: PMID:10679539 {source="Europe PMC"} xref: PMID:11572959 {source="Europe PMC"} xref: PMID:14527438 {source="Europe PMC"} xref: PMID:14563665 {source="Europe PMC"} xref: PMID:15127883 {source="Europe PMC"} xref: PMID:15598489 {source="Europe PMC"} xref: PMID:16371440 {source="Europe PMC"} xref: PMID:16520836 {source="Europe PMC"} xref: PMID:17041734 {source="Europe PMC"} xref: PMID:18094356 {source="Europe PMC"} xref: PMID:19909254 {source="Europe PMC"} xref: PMID:23762709 {source="Europe PMC"} xref: PMID:7022476 {source="Europe PMC"} xref: PMID:8240252 {source="Europe PMC"} xref: PMID:8620577 {source="Europe PMC"} xref: UM-BBD_compID:c0369 {source="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 {source="Beilstein"} xref: Gmelin:601779 {source="Gmelin"} xref: HMDB:HMDB0001366 xref: KEGG:C15587 xref: Reaxys:3200 {source="Reaxys"} is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-purine relationship: is_tautomer_of CHEBI:35589 ! 9H-purine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDCGOANMDULRCW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.11222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.04360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ncc2[nH]cnc2n1" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:53-16-7 {source="KEGG COMPOUND"} xref: CAS:53-16-7 {source="NIST Chemistry WebBook"} xref: CAS:53-16-7 {source="ChemIDplus"} xref: Drug_Central:3188 {source="DrugCentral"} xref: DrugBank:DB00655 xref: Gmelin:542591 {source="Gmelin"} xref: HMDB:HMDB0000145 xref: KEGG:C00468 xref: KEGG:D00067 xref: KNApSAcK:C00003663 xref: LINCS:LSM-3837 xref: LIPID_MAPS_instance:LMST02010004 {source="LIPID MAPS"} xref: Patent:FR1305992 xref: Patent:US1967350 xref: Patent:US1967351 xref: PDBeChem:J3Z xref: PMID:11786692 {source="Europe PMC"} xref: PMID:19610377 {source="Europe PMC"} xref: PMID:23647561 {source="Europe PMC"} xref: PMID:24390165 {source="Europe PMC"} xref: PMID:24398390 {source="Europe PMC"} xref: Reaxys:1915077 {source="Reaxys"} xref: Wikipedia:Estrone is_a: CHEBI:177917 ! phenolic steroid is_a: CHEBI:19168 ! 17-oxo 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 {source="Beilstein"} xref: CAS:72-03-7 {source="NIST Chemistry WebBook"} xref: CAS:72-03-7 {source="ChemIDplus"} xref: Gmelin:1820 {source="Gmelin"} xref: KEGG:C00163 xref: PMID:17951291 {source="Europe PMC"} xref: PMID:18375549 {source="Europe PMC"} xref: PMID:2647392 {source="Europe PMC"} xref: UM-BBD_compID:c0277 {source="UM-BBD"} is_a: CHEBI:78113 ! fatty acid anion 3:0 relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30768 ! propionic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XBDQKXXYIPTUBI-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC([O-])=O" xsd:string [Term] id: CHEBI:17295 name: L-phenylalanine namespace: chebi_ontology alt_id: CHEBI:13151 alt_id: CHEBI:21370 alt_id: CHEBI:44851 alt_id: CHEBI:44885 alt_id: CHEBI:45079 alt_id: CHEBI:6282 def: "The L-enantiomer of phenylalanine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-Amino-3-phenylpropionic acid" RELATED [HMDB] synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "3-phenyl-L-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "beta-phenyl-L-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "F" RELATED [ChEBI] synonym: "L-Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "L-phenylalanine" EXACT IUPAC_NAME [IUPAC] synonym: "Phe" RELATED [ChEBI] synonym: "PHENYLALANINE" RELATED [PDBeChem] xref: Beilstein:1910408 {source="Beilstein"} xref: CAS:63-91-2 {source="KEGG COMPOUND"} xref: CAS:63-91-2 {source="NIST Chemistry WebBook"} xref: CAS:63-91-2 {source="ChemIDplus"} xref: Drug_Central:2144 {source="DrugCentral"} xref: DrugBank:DB00120 xref: ECMDB:ECMDB00159 xref: Gmelin:50837 {source="Gmelin"} xref: HMDB:HMDB0000159 xref: KEGG:C00079 xref: KEGG:D00021 xref: KNApSAcK:C00001386 xref: MetaCyc:PHE xref: PDBeChem:PHE xref: PMID:13945318 {source="Europe PMC"} xref: PMID:16893175 {source="Europe PMC"} xref: PMID:17784858 {source="Europe PMC"} xref: PMID:21203787 {source="Europe PMC"} xref: PMID:21956539 {source="Europe PMC"} xref: PMID:22081386 {source="Europe PMC"} xref: PMID:22112574 {source="Europe PMC"} xref: PMID:22143120 {source="Europe PMC"} xref: PMID:22209218 {source="Europe PMC"} xref: PMID:22494897 {source="Europe PMC"} xref: PMID:23836015 {source="Europe PMC"} xref: PMID:24464217 {source="Europe PMC"} xref: PMID:24733517 {source="Europe PMC"} xref: PMID:24966042 {source="Europe PMC"} xref: Reaxys:1910408 {source="Reaxys"} xref: Wikipedia:Phenylalanine xref: YMDB:YMDB00304 is_a: CHEBI:28044 ! phenylalanine is_a: CHEBI:73690 ! erythrose 4-phosphate/phosphoenolpyruvate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:63332 ! EC 3.1.3.1 (alkaline phosphatase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32486 ! L-phenylalaninate relationship: is_conjugate_base_of CHEBI:32487 ! L-phenylalaninium relationship: is_enantiomer_of CHEBI:16998 ! D-phenylalanine relationship: is_tautomer_of CHEBI:58095 ! L-phenylalanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.18918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:17296 name: aniline namespace: chebi_ontology alt_id: CHEBI:13834 alt_id: CHEBI:22561 alt_id: CHEBI:2732 alt_id: CHEBI:40796 def: "A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens." [] subset: 3_STAR synonym: "aminobenzene" RELATED [ChemIDplus] synonym: "aminophen" RELATED [ChemIDplus] synonym: "Anilin" RELATED [NIST_Chemistry_WebBook] synonym: "ANILINE" EXACT [PDBeChem] synonym: "Aniline" EXACT [KEGG_COMPOUND] synonym: "aniline" EXACT [UniProt] synonym: "aniline" EXACT IUPAC_NAME [IUPAC] synonym: "Benzenamine" RELATED [KEGG_COMPOUND] synonym: "benzeneamine" RELATED [NIST_Chemistry_WebBook] synonym: "kyanol" RELATED [NIST_Chemistry_WebBook] synonym: "Phenylamine" RELATED [KEGG_COMPOUND] xref: Beilstein:605631 {source="Beilstein"} xref: CAS:62-53-3 {source="NIST Chemistry WebBook"} xref: CAS:62-53-3 {source="ChemIDplus"} xref: CAS:62-53-3 {source="KEGG COMPOUND"} xref: DrugBank:DB06728 xref: Gmelin:2796 {source="Gmelin"} xref: HMDB:HMDB0003012 xref: KEGG:C00292 xref: MetaCyc:ANILINE xref: PDBeChem:ANL xref: PMID:11304127 {source="Europe PMC"} xref: PMID:17135213 {source="Europe PMC"} xref: PMID:23821252 {source="Europe PMC"} xref: PMID:3779628 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:605631 {source="Reaxys"} xref: Wikipedia:Aniline is_a: CHEBI:22562 ! anilines is_a: CHEBI:50471 ! primary arylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAYRUJLWNCNPSJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "93.12650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.05785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccccc1" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:127-18-4 {source="ChemIDplus"} xref: CAS:127-18-4 {source="NIST Chemistry WebBook"} xref: CAS:127-18-4 {source="KEGG COMPOUND"} xref: Drug_Central:3587 {source="DrugCentral"} xref: Gmelin:101142 {source="Gmelin"} xref: HMDB:HMDB0041980 xref: KEGG:C06789 xref: LINCS:LSM-37168 xref: MetaCyc:TETRACHLOROETHENE xref: PMID:23416178 {source="Europe PMC"} xref: PMID:23466729 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PMID:25605280 {source="Europe PMC"} xref: PMID:25690329 {source="Europe PMC"} xref: Reaxys:1304635 {source="Reaxys"} xref: UM-BBD_compID:c0004 {source="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: Beilstein:93704 {source="Beilstein"} xref: CAS:57-27-2 "KEGG COMPOUND" xref: CAS:57-27-2 {source="KEGG COMPOUND"} xref: CAS:57-27-2 {source="NIST Chemistry WebBook"} xref: CAS:57-27-2 {source="ChemIDplus"} xref: Drug_Central:1845 "DrugCentral" xref: Drug_Central:1845 {source="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:12593758 {source="Europe PMC"} xref: PMID:15019787 "Europe PMC" xref: PMID:15019787 {source="Europe PMC"} xref: PMID:17171884 "Europe PMC" xref: PMID:17171884 {source="Europe PMC"} xref: PMID:17667569 "Europe PMC" xref: PMID:17667569 {source="Europe PMC"} xref: PMID:19371311 "Europe PMC" xref: PMID:19371311 {source="Europe PMC"} xref: PMID:20071451 "Europe PMC" xref: PMID:20071451 {source="Europe PMC"} xref: PMID:21061062 {source="Europe PMC"} xref: PMID:23292329 "Europe PMC" xref: PMID:23292329 {source="Europe PMC"} xref: PMID:23325235 "Europe PMC" xref: PMID:23325235 {source="Europe PMC"} xref: PMID:23555556 "Europe PMC" xref: PMID:23555556 {source="Europe PMC"} xref: PMID:23927484 "Europe PMC" xref: PMID:23927484 {source="Europe PMC"} xref: PMID:23988259 "Europe PMC" xref: PMID:23988259 {source="Europe PMC"} xref: PMID:24096538 "Europe PMC" xref: PMID:24096538 {source="Europe PMC"} xref: PMID:24306419 "Europe PMC" xref: PMID:24306419 {source="Europe PMC"} xref: PMID:27735107 "Europe PMC" xref: PMID:27735107 {source="Europe PMC"} xref: PMID:27815868 "Europe PMC" xref: PMID:27815868 {source="Europe PMC"} xref: PMID:27866460 "Europe PMC" xref: PMID:27866460 {source="Europe PMC"} xref: PMID:29368335 "Europe PMC" xref: PMID:29368335 {source="Europe PMC"} xref: PMID:9231550 "Europe PMC" xref: PMID:9231550 {source="Europe PMC"} xref: Reaxys:93704 {source="Reaxys"} 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:176497 ! geroprotector 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." [] comment: LanguaL curation note: Used when maltose or a high maltose sweetener is the major ingredient. subset: 3_STAR synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST_Chemistry_WebBook] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-malt sugar" RELATED [NIST_Chemistry_WebBook] synonym: "Cextromaltose" RELATED [NIST_Chemistry_WebBook] synonym: "D-(+)-maltose" RELATED [ChemIDplus] synonym: "D-maltose" RELATED [UniProt] synonym: "D-maltose" RELATED [NIST_Chemistry_WebBook] synonym: "Malt sugar" RELATED [KEGG_COMPOUND] synonym: "maltobiose" RELATED [NIST_Chemistry_WebBook] synonym: "Maltose" EXACT [KEGG_COMPOUND] synonym: "Malzzucker" RELATED [ChEBI] xref: Beilstein:1292747 {source="Beilstein"} xref: CAS:69-79-4 {source="KEGG COMPOUND"} xref: CAS:69-79-4 {source="NIST Chemistry WebBook"} xref: CAS:69-79-4 {source="ChemIDplus"} xref: DrugBank:DB03323 xref: http://www.langual.org/langual_thesaurus.asp?termid=C0206 xref: KEGG:C00208 xref: KEGG:D00044 xref: KEGG:G00275 xref: KNApSAcK:C00001140 xref: PMID:16332759 {source="Europe PMC"} xref: PMID:17723085 {source="Europe PMC"} xref: PMID:22094343 {source="Europe PMC"} xref: PMID:22185612 {source="Europe PMC"} xref: PMID:22246222 {source="Europe PMC"} xref: PMID:22252265 {source="Europe PMC"} xref: PMID:22411612 {source="Europe PMC"} xref: PMID:22424089 {source="Europe PMC"} xref: PMID:22451670 {source="Europe PMC"} xref: PMID:22469630 {source="Europe PMC"} xref: PMID:22529943 {source="Europe PMC"} xref: PMID:22573161 {source="Europe PMC"} xref: PMID:22669197 {source="Europe PMC"} xref: Reaxys:1292747 {source="Reaxys"} xref: Wikipedia:Maltose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:17593 ! maltooligosaccharide is_a: CHEBI:24405 ! glycosylglucose is_a: FOODON:03420108 ! sugar 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 property_value: IAO:0000118 "maltose" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:173084 name: ferroptosis inhibitor namespace: chebi_ontology def: "Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms." [] subset: 3_STAR synonym: "ferroptosis inhibitors" RELATED [ChEBI] xref: PMID:32015325 {source="SUBMITTER"} xref: PMID:32256352 {source="Europe PMC"} xref: PMID:32413317 {source="Europe PMC"} xref: PMID:33495651 {source="Europe PMC"} xref: Wikipedia:Ferroptosis is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:173085 name: ferroptosis inducer namespace: chebi_ontology def: "Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms." [] subset: 3_STAR synonym: "ferroptosis inducers" RELATED [ChEBI] xref: PMID:31899616 {source="Europe PMC"} xref: PMID:32015325 {source="SUBMITTER"} xref: PMID:33167414 {source="Europe PMC"} xref: PMID:34012798 {source="Europe PMC"} xref: Wikipedia:Ferroptosis is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:7790-93-4 {source="NIST Chemistry WebBook"} xref: CAS:7790-93-4 {source="KEGG COMPOUND"} xref: Gmelin:1492 {source="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 "373.063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.94908" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)(O)O)(=O)O)(=O)O" xsd:string [Term] id: CHEBI: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-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol" RELATED [HMDB] synonym: "all-trans retinol" RELATED [ChemIDplus] 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" RELATED [ChemIDplus] synonym: "all-trans-vitamin A alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Alphalin" RELATED BRAND_NAME [ChemIDplus] synonym: "Aquasol A" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Chocola A" RELATED BRAND_NAME [ChemIDplus] synonym: "retinol" RELATED INN [WHO_MedNet] synonym: "retinol (vit A)" RELATED [DrugCentral] synonym: "retinolum" RELATED INN [WHO_MedNet] synonym: "trans-retinol" RELATED [HMDB] synonym: "vitamin A" RELATED [KEGG_COMPOUND] synonym: "vitamin A alcohol" RELATED [ChemIDplus] synonym: "Vitamin A1" RELATED [KEGG_COMPOUND] synonym: "vitamin A1" RELATED [ChEBI] synonym: "vitamin A1 alcohol" RELATED [ChemIDplus] xref: Beilstein:403040 {source="Beilstein"} xref: CAS:11103-57-4 {source="ChemIDplus"} xref: CAS:68-26-8 {source="KEGG COMPOUND"} xref: CAS:68-26-8 {source="ChemIDplus"} xref: CAS:68-26-8 {source="NIST Chemistry WebBook"} xref: Chemspider:393012 xref: Drug_Central:2831 {source="DrugCentral"} xref: DrugBank:DB00162 xref: Gmelin:247497 {source="Gmelin"} xref: HMDB:HMDB0000305 xref: KEGG:C00473 xref: KEGG:C17276 xref: KEGG:D00069 xref: KEGG:D06543 xref: KNApSAcK:C00031437 xref: LIPID_MAPS_instance:LMPR01090001 {source="LIPID MAPS"} xref: MetaCyc:CPD-13524 xref: PDBeChem:RTL xref: PMID:10637381 {source="Europe PMC"} xref: PMID:12074187 {source="Europe PMC"} xref: PMID:12221269 {source="Europe PMC"} xref: PMID:12229281 {source="Europe PMC"} xref: PMID:12548314 {source="Europe PMC"} xref: PMID:12600856 {source="Europe PMC"} xref: PMID:1414975 {source="Europe PMC"} xref: PMID:15041701 {source="Europe PMC"} xref: PMID:15051608 {source="Europe PMC"} xref: PMID:15531678 {source="Europe PMC"} xref: PMID:15622799 {source="Europe PMC"} xref: PMID:15929633 {source="Europe PMC"} xref: PMID:16469975 {source="Europe PMC"} xref: PMID:16507353 {source="Europe PMC"} xref: PMID:16825693 {source="Europe PMC"} xref: PMID:17790232 {source="Europe PMC"} xref: PMID:19264891 {source="Europe PMC"} xref: PMID:20697621 {source="Europe PMC"} xref: PMID:2217163 {source="Europe PMC"} xref: PMID:22444309 {source="Europe PMC"} xref: PMID:2295828 {source="Europe PMC"} xref: PMID:25478840 {source="Europe PMC"} xref: PMID:30510477 {source="Europe PMC"} xref: PMID:31484771 {source="Europe PMC"} xref: PMID:7971717 {source="Europe PMC"} xref: PMID:8464067 {source="Europe PMC"} xref: PMID:8496140 {source="Europe PMC"} xref: PMID:9155646 {source="Europe PMC"} xref: PMID:9736606 {source="Europe PMC"} xref: Wikipedia:Retinol is_a: CHEBI:12777 ! vitamin A is_a: CHEBI:50211 ! retinol relationship: has_role CHEBI:75771 ! mouse 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 "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 "286.459" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.22967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C(=C/CO)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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 {source="ChemIDplus"} xref: CAS:85-32-5 {source="KEGG COMPOUND"} xref: DrugBank:DB01972 xref: HMDB:HMDB0001397 xref: KEGG:C00144 xref: KNApSAcK:C00019635 xref: MetaCyc:GMP xref: PDBeChem:5GP xref: PMID:11233304 {source="Europe PMC"} xref: PMID:11670950 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:2559771 {source="Europe PMC"} xref: PMID:3569407 {source="Europe PMC"} xref: Reaxys:59430 {source="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 {source="Beilstein"} xref: Beilstein:3653705 {source="Beilstein"} xref: CAS:58-22-0 {source="NIST Chemistry WebBook"} xref: CAS:58-22-0 {source="ChemIDplus"} xref: CAS:58-22-0 {source="KEGG COMPOUND"} xref: Drug_Central:2607 {source="DrugCentral"} xref: DrugBank:DB00624 xref: Gmelin:538843 {source="Gmelin"} xref: HMDB:HMDB0000234 xref: KEGG:C00535 xref: KEGG:D00075 xref: KNApSAcK:C00003675 xref: LIPID_MAPS_instance:LMST02020002 {source="LIPID MAPS"} xref: PDBeChem:TES xref: PMID:10438974 {source="Europe PMC"} xref: PMID:11786693 {source="Europe PMC"} xref: PMID:18900503 {source="Europe PMC"} xref: PMID:24498482 {source="Europe PMC"} xref: Reaxys:1915399 {source="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 {source="Beilstein"} xref: CAS:60-33-3 {source="KEGG COMPOUND"} xref: CAS:60-33-3 {source="NIST Chemistry WebBook"} xref: CAS:60-33-3 {source="ChemIDplus"} xref: Drug_Central:3323 {source="DrugCentral"} xref: Gmelin:57557 {source="Gmelin"} xref: HMDB:HMDB0000673 xref: KEGG:C01595 xref: KNApSAcK:C00001224 xref: LIPID_MAPS_instance:LMFA01030120 {source="LIPID MAPS"} xref: MetaCyc:LINOLEIC_ACID xref: PDBeChem:EIC xref: PMID:11113630 {source="Europe PMC"} xref: PMID:11304127 {source="Europe PMC"} xref: PMID:11322990 {source="Europe PMC"} xref: PMID:14667063 {source="Europe PMC"} xref: PMID:14993245 {source="Europe PMC"} xref: PMID:15115315 {source="Europe PMC"} xref: PMID:15642793 {source="Europe PMC"} xref: PMID:15969511 {source="Europe PMC"} xref: PMID:16254037 {source="Europe PMC"} xref: PMID:16563718 {source="Europe PMC"} xref: PMID:17647039 {source="Europe PMC"} xref: PMID:18044828 {source="Europe PMC"} xref: PMID:18990554 {source="Europe PMC"} xref: PMID:19628674 {source="Europe PMC"} xref: PMID:19936816 {source="Europe PMC"} xref: PMID:23900039 {source="Europe PMC"} xref: PMID:24081493 {source="Europe PMC"} xref: PMID:6205897 {source="Europe PMC"} xref: Reaxys:1727101 {source="Reaxys"} xref: Wikipedia:Linoleic_acid is_a: CHEBI:25627 ! octadecadienoic acid is_a: CHEBI:36009 ! ω−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 {source="Beilstein"} xref: CAS:53-96-3 {source="ChemIDplus"} xref: CAS:53-96-3 {source="NIST Chemistry WebBook"} xref: CAS:53-96-3 {source="KEGG COMPOUND"} xref: KEGG:C02778 xref: LINCS:LSM-37153 xref: PDBeChem:AFF xref: PMID:15380103 {source="Europe PMC"} xref: PMID:17434228 {source="Europe PMC"} xref: PMID:21417629 {source="Europe PMC"} xref: PMID:21668357 {source="Europe PMC"} xref: PMID:22514719 {source="Europe PMC"} xref: PMID:23536516 {source="Europe PMC"} xref: PMID:24021430 {source="Europe PMC"} xref: PMID:7151044 {source="Europe PMC"} xref: Reaxys:2807677 {source="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: "A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3)." [] subset: 3_STAR synonym: "[SO3](2-)" RELATED [IUPAC] synonym: "SO3" RELATED [ChEBI] synonym: "SO3(2-)" RELATED [IUPAC] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC] synonym: "sulfite" EXACT [UniProt] synonym: "SULFITE ION" RELATED [PDBeChem] synonym: "sulphite" RELATED [ChEBI] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14265-45-3 {source="ChemIDplus"} xref: Gmelin:1449 {source="Gmelin"} xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:17137 ! hydrogensulfite property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.06420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.95791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])=O" xsd:string [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:91-22-5 {source="KEGG COMPOUND"} xref: CAS:91-22-5 {source="NIST Chemistry WebBook"} xref: CAS:91-22-5 {source="ChemIDplus"} xref: Gmelin:27201 {source="Gmelin"} xref: HMDB:HMDB0033731 xref: KEGG:C06413 xref: KNApSAcK:C00026478 xref: MetaCyc:QUINOLINE xref: PMID:16406213 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:107477 {source="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 {source="Beilstein"} xref: CAS:1783-96-6 {source="ChemIDplus"} xref: CAS:1783-96-6 {source="NIST Chemistry WebBook"} xref: CAS:1783-96-6 {source="KEGG COMPOUND"} xref: DrugBank:DB02655 xref: Gmelin:602084 {source="Gmelin"} xref: HMDB:HMDB0006483 xref: KEGG:C00402 xref: MetaCyc:CPD-302 xref: PDBeChem:DAS xref: PMID:11419736 {source="Europe PMC"} xref: PMID:17118457 {source="Europe PMC"} xref: PMID:17407322 {source="Europe PMC"} xref: PMID:18318836 {source="Europe PMC"} xref: PMID:19860889 {source="Europe PMC"} xref: Reaxys:1723529 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22660 ! aspartic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:29990 ! D-aspartate(1-) relationship: is_enantiomer_of CHEBI:17053 ! L-aspartic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKLJMWTZIZZHCS-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.10270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.03751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI: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 relationship: is_enantiomer_of CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid 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 {source="Beilstein"} xref: CAS:109-52-4 {source="ChemIDplus"} xref: CAS:109-52-4 {source="NIST Chemistry WebBook"} xref: CAS:109-52-4 {source="KEGG COMPOUND"} xref: DrugBank:DB02406 xref: Gmelin:26714 {source="Gmelin"} xref: HMDB:HMDB0000892 xref: KEGG:C00803 xref: KNApSAcK:C00001208 xref: LIPID_MAPS_instance:LMFA01010005 {source="LIPID MAPS"} xref: PDBeChem:LEA xref: PMID:20507156 {source="Europe PMC"} xref: PPDB:3130 xref: Reaxys:969454 {source="Reaxys"} xref: Wikipedia:Valeric_acid is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:31011 ! valerate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQPDZGIKBAWPEJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.13170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC(O)=O" xsd:string [Term] id: CHEBI:17447 name: geraniol namespace: chebi_ontology alt_id: CHEBI:14297 alt_id: CHEBI:24219 alt_id: CHEBI:5329 def: "A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end." [] subset: 3_STAR synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2E)-geraniol" RELATED [UniProt] synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-geraniol" RELATED [ChemIDplus] synonym: "(E)-nerol" RELATED [ChemIDplus] synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus] synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [ChemIDplus] synonym: "Geraniol" EXACT [KEGG_COMPOUND] synonym: "geranyl alcohol" RELATED [ChemIDplus] synonym: "lemonol" RELATED [ChemIDplus] synonym: "t-geraniol" RELATED [NIST_Chemistry_WebBook] synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus] synonym: "trans-geraniol" RELATED [ChemIDplus] xref: Beilstein:1722456 {source="ChemIDplus"} xref: BPDB:2374 xref: CAS:106-24-1 {source="NIST Chemistry WebBook"} xref: CAS:106-24-1 {source="KEGG COMPOUND"} xref: CAS:106-24-1 {source="ChemIDplus"} xref: Gmelin:185248 {source="Gmelin"} xref: KEGG:C01500 xref: KNApSAcK:C00000845 xref: LIPID_MAPS_instance:LMPR0102010016 {source="LIPID MAPS"} xref: PMID:18824010 {source="Europe PMC"} xref: PMID:20573166 {source="Europe PMC"} xref: PMID:23102596 {source="Europe PMC"} xref: PMID:23108028 {source="Europe PMC"} xref: PMID:23168261 {source="Europe PMC"} xref: PMID:23200656 {source="Europe PMC"} xref: PMID:23399806 {source="Europe PMC"} xref: PMID:23415329 {source="Europe PMC"} xref: PMID:23499697 {source="Europe PMC"} xref: PMID:23510343 {source="Europe PMC"} xref: VSDB:2374 xref: Wikipedia:Geraniol is_a: CHEBI:24221 ! 3,7-dimethylocta-2,6-dien-1-ol relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:48318 ! fragrance 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 "C10H18O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GLZPCOQZEFWAFX-JXMROGBWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.24932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CO" 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP namespace: chebi_ontology alt_id: CHEBI:11673 alt_id: CHEBI:1325 alt_id: CHEBI:19827 alt_id: CHEBI:41588 def: "A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase." [] subset: 3_STAR synonym: "3',5'-Cyclic AMP" EXACT [KEGG_COMPOUND] synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "Adenosine 3',5'-cyclic phosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem] synonym: "cAMP" RELATED [KEGG_COMPOUND] synonym: "Cyclic adenylic acid" RELATED [KEGG_COMPOUND] synonym: "Cyclic AMP" RELATED [KEGG_COMPOUND] xref: Beilstein:52645 {source="Beilstein"} xref: CAS:60-92-4 {source="KEGG COMPOUND"} xref: CAS:60-92-4 {source="NIST Chemistry WebBook"} xref: CAS:60-92-4 {source="ChemIDplus"} xref: DrugBank:DB02527 xref: HMDB:HMDB0000058 xref: KEGG:C00575 xref: KNApSAcK:C00001497 xref: MetaCyc:CAMP xref: PDBeChem:CMP xref: PMID:16295522 {source="Europe PMC"} xref: PMID:18372334 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:52645 {source="Reaxys"} xref: Wikipedia:Cyclic_AMP is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58165 ! 3',5'-cyclic AMP(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O6P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVOMOUWHDPKRLL-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "329.20614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.05252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:79-14-1 {source="NIST Chemistry WebBook"} xref: CAS:79-14-1 {source="KEGG COMPOUND"} xref: Drug_Central:4645 {source="DrugCentral"} xref: HMDB:HMDB0000115 xref: KEGG:C00160 xref: KNApSAcK:C00007461 xref: LIPID_MAPS_instance:LMFA01050148 {source="LIPID MAPS"} xref: MetaCyc:GLYCOLLATE xref: PDBeChem:GOA xref: PMID:14585457 {source="Europe PMC"} xref: PMID:15662707 {source="Europe PMC"} xref: PMID:15716481 {source="Europe PMC"} xref: PMID:15716482 {source="Europe PMC"} xref: PMID:18498500 {source="Europe PMC"} xref: PMID:19025792 {source="Europe PMC"} xref: PMID:21950544 {source="Europe PMC"} xref: PMID:22044748 {source="Europe PMC"} xref: PMID:22128110 {source="Europe PMC"} xref: PMID:22360337 {source="Europe PMC"} xref: PMID:22421647 {source="Europe PMC"} xref: Reaxys:1209322 {source="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 property_value: http://purl.obolibrary.org/obo/chebi/smiles "*([H])[H]" xsd:string [Term] id: CHEBI:17514 name: cyanide namespace: chebi_ontology alt_id: CHEBI:14038 alt_id: CHEBI:3969 alt_id: CHEBI:41780 def: "A pseudohalide anion that is the conjugate base of hydrogen cyanide." [] subset: 3_STAR synonym: "CN(-)" RELATED [IUPAC] synonym: "CN-" RELATED [KEGG_COMPOUND] synonym: "Cyanide" EXACT [KEGG_COMPOUND] synonym: "Cyanide" EXACT [ChEBI] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC] synonym: "CYANIDE ION" RELATED [PDBeChem] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Prussiate" RELATED [KEGG_COMPOUND] synonym: "Zyanid" RELATED [ChEBI] xref: Beilstein:1900509 {source="Beilstein"} xref: CAS:57-12-5 {source="ChemIDplus"} xref: CAS:57-12-5 {source="NIST Chemistry WebBook"} xref: CAS:57-12-5 {source="KEGG COMPOUND"} xref: Gmelin:89 {source="Gmelin"} xref: HMDB:HMDB0002084 xref: KEGG:C00177 xref: MetaCyc:CPD-13584 xref: PDBeChem:CYN xref: PMID:11386635 {source="Europe PMC"} xref: PMID:14871577 {source="Europe PMC"} xref: PMID:17554165 {source="Europe PMC"} xref: PMID:7839575 {source="Europe PMC"} xref: Reaxys:1900509 {source="Reaxys"} xref: Wikipedia:Cyanide is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:38500 ! EC 1.9.3.1 (cytochrome c oxidase) inhibitor relationship: is_conjugate_base_of CHEBI:18407 ! hydrogen cyanide relationship: is_conjugate_base_of CHEBI:36856 ! hydrogen isocyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CN/c1-2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFXPMWWXUTWYJX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C-]#N" xsd:string [Term] id: CHEBI: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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:17544 name: hydrogencarbonate namespace: chebi_ontology alt_id: CHEBI:13363 alt_id: CHEBI:22863 alt_id: CHEBI:40961 alt_id: CHEBI:5589 def: "The carbon oxoanion resulting from the removal of a proton from carbonic acid." [] subset: 3_STAR synonym: "[CO2(OH)](-)" RELATED [IUPAC] synonym: "Acid carbonate" RELATED [KEGG_COMPOUND] synonym: "Bicarbonate" RELATED [KEGG_COMPOUND] synonym: "BICARBONATE ION" RELATED [PDBeChem] synonym: "HCO3(-)" RELATED [IUPAC] synonym: "HCO3-" RELATED [KEGG_COMPOUND] synonym: "hydrogen carbonate" RELATED [PDBeChem] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogencarbonate" EXACT [KEGG_COMPOUND] synonym: "hydrogencarbonate" EXACT [UniProt] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903504 {source="Beilstein"} xref: CAS:71-52-3 {source="ChemIDplus"} xref: Gmelin:49249 {source="Gmelin"} xref: HMDB:HMDB0000595 xref: KEGG:C00288 xref: MetaCyc:HCO3 xref: PDBeChem:BCT xref: PMID:17215880 {source="Europe PMC"} xref: PMID:17505962 {source="Europe PMC"} xref: PMID:18439416 {source="Europe PMC"} xref: PMID:28732801 {source="Europe PMC"} xref: PMID:29150416 {source="Europe PMC"} xref: PMID:29460248 {source="Europe PMC"} xref: PMID:29466234 {source="Europe PMC"} xref: PMID:4208463 {source="Europe PMC"} xref: Wikipedia:Bicarbonate is_a: CHEBI:35604 ! carbon oxoanion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:41609 ! carbonate relationship: is_conjugate_base_of CHEBI:28976 ! carbonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BVKZGUZCCUSVTD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.01684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.99312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([O-])=O" xsd:string [Term] id: CHEBI:17561 name: L-cysteine namespace: chebi_ontology alt_id: CHEBI:13095 alt_id: CHEBI:21261 alt_id: CHEBI:41227 alt_id: CHEBI:41700 alt_id: CHEBI:41768 alt_id: CHEBI:41781 alt_id: CHEBI:41811 alt_id: CHEBI:6207 def: "An optically active form of cysteine having L-configuration." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): flour treatment agent. subset: 3_STAR synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C" RELATED [ChEBI] synonym: "Cys" RELATED [ChEBI] synonym: "CYSTEINE" RELATED [PDBeChem] synonym: "E 920" RELATED [ChEBI] synonym: "E-920" RELATED [ChEBI] synonym: "E920" RELATED [ChEBI] synonym: "FREE CYSTEINE" RELATED [PDBeChem] synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-Cystein" RELATED [ChEBI] synonym: "L-Cysteine" EXACT [KEGG_COMPOUND] synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Zystein" RELATED [ChEBI] xref: Beilstein:1721408 {source="Beilstein"} xref: CAS:52-90-4 {source="ChemIDplus"} xref: CAS:52-90-4 {source="NIST Chemistry WebBook"} xref: CAS:52-90-4 {source="KEGG COMPOUND"} xref: Codex:\:920 xref: Drug_Central:769 {source="DrugCentral"} xref: DrugBank:DB00151 xref: ECMDB:ECMDB00574 xref: Europe:\:920 xref: Gmelin:49991 {source="Gmelin"} xref: HMDB:HMDB0000574 xref: http://www.langual.org/langual_thesaurus.asp?termid=B4426 xref: KEGG:C00097 xref: KEGG:D00026 xref: KNApSAcK:C00001351 xref: MetaCyc:CYS xref: PDBeChem:CYS xref: PMID:11732994 {source="Europe PMC"} xref: PMID:13761469 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: Reaxys:1721408 {source="Reaxys"} xref: Wikipedia:Cysteine xref: YMDB:YMDB00046 is_a: CHEBI:15356 ! cysteine is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:77703 ! EC 4.3.1.3 (histidine ammonia-lyase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32445 ! L-cysteinium relationship: is_enantiomer_of CHEBI:16375 ! D-cysteine relationship: is_tautomer_of CHEBI:35235 ! L-cysteine zwitterion property_value: hasSynonym "cysteine, l- and its hydrochlorides - sodium and potassium salts" xsd:string 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 property_value: IAO:0000118 "l-cysteine" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:3198-29-6 {source="ChemIDplus"} xref: Gmelin:3530 {source="Gmelin"} xref: KEGG:C01606 xref: Reaxys:3906509 {source="Reaxys"} xref: UM-BBD_compID:c0181 {source="UM-BBD"} is_a: CHEBI:26092 ! phthalate is_a: CHEBI:28965 ! dicarboxylic acid dianion 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 {source="Beilstein"} xref: CAS:66-22-8 {source="NIST Chemistry WebBook"} xref: CAS:66-22-8 {source="KEGG COMPOUND"} xref: CAS:66-22-8 {source="ChemIDplus"} xref: DrugBank:DB03419 xref: Gmelin:2896 {source="Gmelin"} xref: HMDB:HMDB0000300 xref: KEGG:C00106 xref: KEGG:D00027 xref: KNApSAcK:C00001513 xref: MetaCyc:URACIL xref: PDBeChem:URA xref: PMID:11279060 {source="Europe PMC"} xref: PMID:12855717 {source="Europe PMC"} xref: PMID:15274295 {source="Europe PMC"} xref: PMID:16834123 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:18533995 {source="Europe PMC"} xref: PMID:18815805 {source="Europe PMC"} xref: PMID:19175333 {source="Europe PMC"} xref: PMID:22020693 {source="Europe PMC"} xref: PMID:22074393 {source="Europe PMC"} xref: PMID:22120518 {source="Europe PMC"} xref: PMID:22171528 {source="Europe PMC"} xref: PMID:22237209 {source="Europe PMC"} xref: PMID:22299724 {source="Europe PMC"} xref: PMID:22356544 {source="Europe PMC"} xref: PMID:22447672 {source="Europe PMC"} xref: PMID:22483865 {source="Europe PMC"} xref: PMID:22567906 {source="Europe PMC"} xref: PMID:22685418 {source="Europe PMC"} xref: PMID:3654008 {source="Europe PMC"} xref: Reaxys:606623 {source="Reaxys"} xref: Wikipedia:Uracil is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:43254 ! (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISAKRJDGNUQOIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.08684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.02728" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1cc[nH]c(=O)[nH]1" xsd:string [Term] id: CHEBI:17578 name: toluene namespace: chebi_ontology alt_id: CHEBI:15248 alt_id: CHEBI:27022 alt_id: CHEBI:44023 alt_id: CHEBI:9624 def: "The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent." [] subset: 3_STAR synonym: "methylbenzene" RELATED [PDBeChem] synonym: "phenylmethane" RELATED [ChemIDplus] synonym: "Toluen" RELATED [NIST_Chemistry_WebBook] synonym: "TOLUENE" EXACT [PDBeChem] synonym: "Toluene" EXACT [KEGG_COMPOUND] synonym: "toluene" EXACT [ChEBI] synonym: "toluene" EXACT [UniProt] synonym: "toluene" EXACT IUPAC_NAME [IUPAC] synonym: "Toluol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:635760 {source="Beilstein"} xref: CAS:108-88-3 {source="KEGG COMPOUND"} xref: CAS:108-88-3 {source="NIST Chemistry WebBook"} xref: CAS:108-88-3 {source="ChemIDplus"} xref: DrugBank:DB01900 xref: Gmelin:2456 {source="Gmelin"} xref: KEGG:C01455 xref: PDBeChem:MBN xref: PMID:11182169 {source="Europe PMC"} xref: PMID:11314682 {source="Europe PMC"} xref: PMID:11846266 {source="Europe PMC"} xref: PMID:11991009 {source="Europe PMC"} xref: PMID:12062755 {source="Europe PMC"} xref: PMID:12213539 {source="Europe PMC"} xref: PMID:12237258 {source="Europe PMC"} xref: PMID:12784113 {source="Europe PMC"} xref: PMID:12876426 {source="Europe PMC"} xref: PMID:14512097 {source="Europe PMC"} xref: PMID:14559343 {source="Europe PMC"} xref: PMID:14605898 {source="Europe PMC"} xref: PMID:15015825 {source="Europe PMC"} xref: PMID:15019953 {source="Europe PMC"} xref: PMID:15119846 {source="Europe PMC"} xref: PMID:15193425 {source="Europe PMC"} xref: PMID:15542760 {source="Europe PMC"} xref: PMID:15567510 {source="Europe PMC"} xref: PMID:15695158 {source="Europe PMC"} xref: PMID:15796064 {source="Europe PMC"} xref: PMID:16316648 {source="Europe PMC"} xref: PMID:16348226 {source="Europe PMC"} xref: PMID:16601996 {source="Europe PMC"} xref: PMID:17145141 {source="Europe PMC"} xref: PMID:17175136 {source="Europe PMC"} xref: PMID:17497535 {source="Europe PMC"} xref: PMID:17725881 {source="Europe PMC"} xref: PMID:18397809 {source="Europe PMC"} xref: PMID:18832024 {source="Europe PMC"} xref: PMID:19261054 {source="Europe PMC"} xref: PMID:19384711 {source="Europe PMC"} xref: PMID:19429395 {source="Europe PMC"} xref: PMID:19635754 {source="Europe PMC"} xref: PMID:19765629 {source="Europe PMC"} xref: PMID:19825861 {source="Europe PMC"} xref: PMID:19928203 {source="Europe PMC"} xref: PMID:19969016 {source="Europe PMC"} xref: PMID:20347282 {source="Europe PMC"} xref: PMID:20837561 {source="Europe PMC"} xref: PMID:21430649 {source="Europe PMC"} xref: PMID:21655021 {source="Europe PMC"} xref: PMID:21731073 {source="Europe PMC"} xref: PMID:21802510 {source="Europe PMC"} xref: PMID:21840036 {source="Europe PMC"} xref: Reaxys:635760 {source="Reaxys"} xref: UM-BBD_compID:c0114 {source="UM-BBD"} xref: Wikipedia:Toluene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:27024 ! toluenes is_a: CHEBI:38975 ! methylbenzene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:62803 ! fuel additive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXFVVABEGXRONW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.13842" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccccc1" xsd:string [Term] id: CHEBI:17579 name: beta-carotene name: β-carotene namespace: chebi_ontology alt_id: CHEBI:10355 alt_id: CHEBI:12392 alt_id: CHEBI:22834 alt_id: CHEBI:40987 def: "A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive. subset: 3_STAR synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI] synonym: "all-trans-beta-carotene" RELATED [NIST_Chemistry_WebBook] synonym: "all-trans-beta-carotene" RELATED [UniProt] synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC] synonym: "BETA-CAROTENE" EXACT [PDBeChem] synonym: "beta-Carotene" EXACT [KEGG_COMPOUND] synonym: "beta-carotene" EXACT [] synonym: "beta-Karotin" RELATED [ChEBI] xref: Beilstein:1917416 {source="Beilstein"} xref: CAS:7235-40-7 {source="ChemIDplus"} xref: CAS:7235-40-7 {source="KEGG COMPOUND"} xref: CAS:7235-40-7 {source="NIST Chemistry WebBook"} xref: Codex:\:160a xref: COMe:MOL000093 xref: Drug_Central:345 {source="DrugCentral"} xref: Europe:\:160a xref: HMDB:HMDB0000561 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3015 xref: KEGG:C02094 xref: KEGG:D03101 xref: KNApSAcK:C00000919 xref: LIPID_MAPS_instance:LMPR01070000 {source="LIPID MAPS"} xref: LIPID_MAPS_instance:LMPR01070001 {source="LIPID MAPS"} xref: MetaCyc:CPD1F-129 xref: PDBeChem:BCR xref: PMID:11171227 {source="Europe PMC"} xref: PMID:11182771 {source="Europe PMC"} xref: PMID:11332447 {source="Europe PMC"} xref: PMID:11359610 {source="Europe PMC"} xref: PMID:11382814 {source="Europe PMC"} xref: PMID:11567548 {source="Europe PMC"} xref: PMID:11677037 {source="Europe PMC"} xref: PMID:11714348 {source="Europe PMC"} xref: PMID:11962062 {source="Europe PMC"} xref: PMID:12081834 {source="Europe PMC"} xref: PMID:12891827 {source="Europe PMC"} xref: PMID:14658721 {source="Europe PMC"} xref: PMID:14764912 {source="Europe PMC"} xref: PMID:14976384 {source="Europe PMC"} xref: PMID:14997360 {source="Europe PMC"} xref: PMID:15113067 {source="Europe PMC"} xref: PMID:15333155 {source="Europe PMC"} xref: PMID:15695449 {source="Europe PMC"} xref: PMID:15789045 {source="Europe PMC"} xref: PMID:15909543 {source="Europe PMC"} xref: PMID:15949680 {source="Europe PMC"} xref: PMID:15949683 {source="Europe PMC"} xref: PMID:16036331 {source="Europe PMC"} xref: PMID:16087476 {source="Europe PMC"} xref: PMID:16338959 {source="Europe PMC"} xref: PMID:16563447 {source="Europe PMC"} xref: PMID:17004738 {source="Europe PMC"} xref: PMID:17625873 {source="Europe PMC"} xref: PMID:17708644 {source="Europe PMC"} xref: PMID:17851775 {source="Europe PMC"} xref: PMID:18429004 {source="Europe PMC"} xref: PMID:18766464 {source="Europe PMC"} xref: PMID:18767554 {source="Europe PMC"} xref: PMID:18794175 {source="Europe PMC"} xref: PMID:19480350 {source="Europe PMC"} xref: PMID:19574250 {source="Europe PMC"} xref: PMID:19669835 {source="Europe PMC"} xref: PMID:19703237 {source="Europe PMC"} xref: PMID:19852884 {source="Europe PMC"} xref: PMID:19888275 {source="Europe PMC"} xref: PMID:19896667 {source="Europe PMC"} xref: PMID:19937581 {source="Europe PMC"} xref: PMID:20074992 {source="Europe PMC"} xref: PMID:20515074 {source="Europe PMC"} xref: PMID:22079732 {source="Europe PMC"} xref: PMID:22309480 {source="Europe PMC"} xref: PMID:22428124 {source="Europe PMC"} xref: PMID:22489215 {source="Europe PMC"} xref: PMID:22534340 {source="Europe PMC"} xref: PMID:22575730 {source="Europe PMC"} xref: Reaxys:1917416 {source="Reaxys"} xref: Wikipedia:Beta_Carotene is_a: CHEBI:12777 ! vitamin A is_a: CHEBI:139120 ! carotenoid beta-end group is_a: CHEBI:35163 ! cyclic carotene relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:26130 ! biological pigment relationship: has_role CHEBI:67200 ! provitamin A relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: hasSynonym "carotenes" xsd:string 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/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OENHQHLEOONYIE-JLTXGRSLSA-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=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string property_value: IAO:0000118 "beta-carotene" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:111-65-9 {source="KEGG COMPOUND"} xref: CAS:111-65-9 {source="NIST Chemistry WebBook"} xref: CAS:111-65-9 {source="ChemIDplus"} xref: DrugBank:DB02440 xref: Gmelin:82412 {source="Gmelin"} xref: HMDB:HMDB0001485 xref: KEGG:C01387 xref: LIPID_MAPS_instance:LMFA11000002 {source="LIPID MAPS"} xref: MetaCyc:CPD-148 xref: PDBeChem:OCT xref: PMID:11255151 {source="Europe PMC"} xref: PMID:24354334 {source="Europe PMC"} xref: Reaxys:1696875 {source="Reaxys"} xref: UM-BBD_compID:c0044 {source="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 {source="Beilstein"} xref: CAS:95058-81-4 {source="KEGG DRUG"} xref: CAS:95058-81-4 {source="DrugBank"} xref: CAS:95058-81-4 {source="KEGG COMPOUND"} xref: CAS:95058-81-4 {source="ChemIDplus"} xref: Drug_Central:1283 {source="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 {source="Europe PMC"} xref: PMID:11061612 {source="Europe PMC"} xref: PMID:11088063 {source="Europe PMC"} xref: PMID:11122828 {source="Europe PMC"} xref: PMID:11132538 {source="Europe PMC"} xref: PMID:11142482 {source="Europe PMC"} xref: PMID:11221019 {source="Europe PMC"} xref: PMID:11356111 {source="ChEMBL"} xref: PMID:11374818 {source="Europe PMC"} xref: PMID:11489002 {source="Europe PMC"} xref: PMID:11504793 {source="Europe PMC"} xref: PMID:11510027 {source="Europe PMC"} xref: PMID:11585734 {source="Europe PMC"} xref: PMID:11595724 {source="Europe PMC"} xref: PMID:11807603 {source="Europe PMC"} xref: PMID:11859947 {source="Europe PMC"} xref: PMID:11901308 {source="Europe PMC"} xref: PMID:12057041 {source="Europe PMC"} xref: PMID:12057046 {source="Europe PMC"} xref: PMID:12057157 {source="Europe PMC"} xref: PMID:12115355 {source="Europe PMC"} xref: PMID:12142097 {source="Europe PMC"} xref: PMID:12520460 {source="Europe PMC"} xref: PMID:12571808 {source="Europe PMC"} xref: PMID:12722678 {source="Europe PMC"} xref: PMID:12722691 {source="Europe PMC"} xref: PMID:12743987 {source="Europe PMC"} xref: PMID:12761494 {source="Europe PMC"} xref: PMID:12798170 {source="Europe PMC"} xref: PMID:12917815 {source="Europe PMC"} xref: PMID:12954073 {source="Europe PMC"} xref: PMID:14606642 {source="Europe PMC"} xref: PMID:14653877 {source="Europe PMC"} xref: PMID:14720338 {source="Europe PMC"} xref: PMID:15131028 {source="Europe PMC"} xref: PMID:15160243 {source="Europe PMC"} xref: PMID:15221904 {source="Europe PMC"} xref: PMID:15282439 {source="Europe PMC"} xref: PMID:15297392 {source="Europe PMC"} xref: PMID:15542781 {source="Europe PMC"} xref: PMID:15637766 {source="Europe PMC"} xref: PMID:15744590 {source="Europe PMC"} xref: PMID:16001951 {source="Europe PMC"} xref: PMID:16041610 {source="Europe PMC"} xref: PMID:16080557 {source="Europe PMC"} xref: PMID:16143373 {source="Europe PMC"} xref: PMID:16149285 {source="Europe PMC"} xref: PMID:16317298 {source="Europe PMC"} xref: PMID:16500746 {source="Europe PMC"} xref: PMID:16555971 {source="Europe PMC"} xref: PMID:16584929 {source="Europe PMC"} xref: PMID:16807461 {source="Europe PMC"} xref: PMID:16807463 {source="Europe PMC"} xref: PMID:16894289 {source="Europe PMC"} xref: PMID:16905983 {source="Europe PMC"} xref: PMID:17101674 {source="ChEMBL"} xref: PMID:17296311 {source="Europe PMC"} xref: PMID:17296587 {source="Europe PMC"} xref: PMID:17347561 {source="Europe PMC"} xref: PMID:17429628 {source="Europe PMC"} xref: PMID:17460420 {source="Europe PMC"} xref: PMID:17602464 {source="ChEMBL"} xref: PMID:17639396 {source="Europe PMC"} xref: PMID:17887663 {source="ChEMBL"} xref: PMID:17939651 {source="ChEMBL"} xref: PMID:17941128 {source="Europe PMC"} xref: PMID:17987263 {source="Europe PMC"} xref: PMID:18035967 {source="Europe PMC"} xref: PMID:18050344 {source="Europe PMC"} xref: PMID:18086345 {source="Europe PMC"} xref: PMID:18166944 {source="Europe PMC"} xref: PMID:18186604 {source="ChEMBL"} xref: PMID:18257544 {source="ChEMBL"} xref: PMID:18348652 {source="Europe PMC"} xref: PMID:18773046 {source="Europe PMC"} xref: PMID:18789834 {source="Europe PMC"} xref: PMID:18819792 {source="Europe PMC"} xref: PMID:18981552 {source="Europe PMC"} xref: PMID:19034448 {source="Europe PMC"} xref: PMID:19177022 {source="Europe PMC"} xref: PMID:19399788 {source="Europe PMC"} xref: PMID:19839926 {source="Europe PMC"} xref: PMID:19879060 {source="Europe PMC"} xref: PMID:22763439 {source="Europe PMC"} xref: PMID:28594276 {source="Europe PMC"} xref: PMID:28608357 {source="Europe PMC"} xref: PMID:28912244 {source="Europe PMC"} xref: Reaxys:5382060 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:123-31-9 {source="ChemIDplus"} xref: CAS:123-31-9 {source="NIST Chemistry WebBook"} xref: CAS:123-31-9 {source="KEGG COMPOUND"} xref: Drug_Central:3282 {source="DrugCentral"} xref: Gmelin:2742 {source="Gmelin"} xref: HMDB:HMDB0002434 xref: KEGG:C00530 xref: KEGG:C15603 xref: KEGG:D00073 xref: KNApSAcK:C00002656 xref: MetaCyc:HYDROQUINONE xref: PMID:11170505 {source="Europe PMC"} xref: PMID:12213471 {source="Europe PMC"} xref: PMID:1395635 {source="Europe PMC"} xref: PMID:15618234 {source="Europe PMC"} xref: PMID:15894107 {source="Europe PMC"} xref: PMID:1899343 {source="Europe PMC"} xref: PMID:19148301 {source="Europe PMC"} xref: PMID:24407054 {source="Europe PMC"} xref: PMID:24858384 {source="Europe PMC"} xref: PMID:25586344 {source="Europe PMC"} xref: PPDB:1503 xref: Reaxys:605970 {source="Reaxys"} xref: UM-BBD_compID:c0091 {source="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 {source="Beilstein"} xref: CAS:123-30-8 {source="NIST Chemistry WebBook"} xref: CAS:123-30-8 {source="ChemIDplus"} xref: CAS:123-30-8 {source="KEGG COMPOUND"} xref: Gmelin:2926 {source="Gmelin"} xref: HMDB:HMDB0001169 xref: KEGG:C02372 xref: MetaCyc:CPD-259 xref: PDBeChem:4NL xref: PMID:11304127 {source="Europe PMC"} xref: PMID:1395635 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:7179289 {source="Europe PMC"} xref: Reaxys:385836 {source="Reaxys"} xref: UM-BBD_compID:c0090 {source="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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:17620 name: ferulic acid namespace: chebi_ontology alt_id: CHEBI:14260 alt_id: CHEBI:24030 alt_id: CHEBI:42445 alt_id: CHEBI:5046 def: "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring." [] subset: 3_STAR synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-4'-hydroxy-3'-methoxycinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(E)-4-Hydroxy-3-methoxycinnamic acid" RELATED [HMDB] synonym: "(E)-Ferulic acid" RELATED [ChemIDplus] synonym: "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI] synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG_COMPOUND] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI] synonym: "Ferulic acid" EXACT [KEGG_COMPOUND] synonym: "trans-4-Hydroxy-3-methoxycinnamic acid" RELATED [ChemIDplus] synonym: "trans-Ferulic acid" RELATED [ChemIDplus] xref: CAS:1135-24-6 {source="ChemIDplus"} xref: CAS:1135-24-6 {source="KEGG COMPOUND"} xref: CAS:537-98-4 {source="NIST Chemistry WebBook"} xref: CAS:537-98-4 {source="ChemIDplus"} xref: CAS:537-98-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0000954 xref: KEGG:C01494 xref: KNApSAcK:C00002743 xref: MetaCyc:FERULIC-ACID xref: PDBeChem:FER xref: PMID:11041377 {source="Europe PMC"} xref: PMID:11982438 {source="Europe PMC"} xref: PMID:12529986 {source="Europe PMC"} xref: PMID:15162367 {source="Europe PMC"} xref: PMID:15309442 {source="Europe PMC"} xref: PMID:16011737 {source="Europe PMC"} xref: PMID:16185284 {source="Europe PMC"} xref: PMID:18582080 {source="Europe PMC"} xref: PMID:18651237 {source="Europe PMC"} xref: PMID:18707110 {source="Europe PMC"} xref: PMID:18795822 {source="Europe PMC"} xref: PMID:19594750 {source="Europe PMC"} xref: PMID:8821508 {source="Europe PMC"} xref: Reaxys:1570363 {source="Reaxys"} xref: Wikipedia:Ferulic_Acid is_a: CHEBI:24031 ! ferulic acids relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:64345 ! MALDI matrix material relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:68494 ! apoptosis inhibitor relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77307 ! cardioprotective agent relationship: is_conjugate_acid_of CHEBI:29749 ! ferulate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KSEBMYQBYZTDHS-HWKANZROSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.18400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C(O)=O)ccc1O" xsd:string [Term] id: CHEBI:17632 name: nitrate namespace: chebi_ontology alt_id: CHEBI:14654 alt_id: CHEBI:44487 alt_id: CHEBI:71263 def: "A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3." [] subset: 3_STAR synonym: "[NO3](-)" RELATED [IUPAC] synonym: "nitrate" EXACT [UniProt] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC] synonym: "NITRATE ION" RELATED [PDBeChem] synonym: "nitrate(1-)" RELATED [ChemIDplus] synonym: "NO3" RELATED [ChEBI] synonym: "NO3(-)" RELATED [IUPAC] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587575 {source="Beilstein"} xref: CAS:14797-55-8 {source="ChemIDplus"} xref: CAS:14797-55-8 {source="NIST Chemistry WebBook"} xref: Gmelin:1574 {source="Gmelin"} xref: MetaCyc:NITRATE {source="SUBMITTER"} xref: PDBeChem:NO3 xref: Wikipedia:Nitrate is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:48107 ! nitric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/NO3/c2-1(3)4/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHNBFGGVMKEFGY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.00490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.98837" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+]([O-])=O" xsd:string [Term] id: CHEBI:17634 name: D-glucose namespace: chebi_ontology alt_id: CHEBI:12965 alt_id: CHEBI:20999 def: "A glucose with D-configuration." [] comment: LanguaL term definition: Used when dextrose or a high dextrose sweetener, such as corn syrup or corn syrup solids, is the major ingredient. subset: 3_STAR synonym: "D(+)-glucose" RELATED [ChemIDplus] synonym: "D-(+)-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "dextrose" RELATED [NIST_Chemistry_WebBook] synonym: "grape sugar" RELATED [ChemIDplus] synonym: "Traubenzucker" RELATED [ChemIDplus] xref: CAS:50-99-7 {source="NIST Chemistry WebBook"} xref: CAS:50-99-7 {source="ChemIDplus"} xref: http://www.langual.org/langual_thesaurus.asp?termid=C0222 is_a: CHEBI:17234 ! glucose is_a: CHEBI:17608 ! D-aldohexose is_a: FOODON:03420108 ! sugar property_value: hasSynonym "glucose, d-" xsd:string 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 property_value: IAO:0000118 "dextrose" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="ChemIDplus"} xref: CAS:87-86-5 {source="ChemIDplus"} xref: CAS:87-86-5 {source="NIST Chemistry WebBook"} xref: CAS:87-86-5 {source="KEGG COMPOUND"} xref: Gmelin:102794 {source="Gmelin"} xref: HMDB:HMDB0041974 xref: KEGG:C02575 xref: KNApSAcK:C00007496 xref: LINCS:LSM-37108 xref: MetaCyc:PENTACHLOROPHENOL xref: PDBeChem:PCI xref: PMID:17497895 {source="Europe PMC"} xref: PMID:23636589 {source="Europe PMC"} xref: PMID:24123209 {source="Europe PMC"} xref: PPDB:513 xref: Reaxys:1285380 {source="Reaxys"} xref: UM-BBD_compID:c0326 {source="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:176497 name: geroprotector namespace: chebi_ontology def: "Any compound that supports healthy aging, slows the biological aging process, or extends lifespan." [] subset: 3_STAR synonym: "anti-aging agent" RELATED [ChEBI] synonym: "anti-aging agents" RELATED [ChEBI] synonym: "anti-aging drug" RELATED [ChEBI] synonym: "anti-aging drugs" RELATED [ChEBI] synonym: "geroprotective agent" RELATED [ChEBI] synonym: "geroprotective agents" RELATED [ChEBI] synonym: "geroprotectors" RELATED [ChEBI] xref: PMID:23372317 {source="Europe PMC"} xref: PMID:28580190 {source="Europe PMC"} xref: PMID:30885572 {source="Europe PMC"} xref: PMID:33144142 {source="Europe PMC"} xref: PMID:33973253 {source="Europe PMC"} xref: PMID:34606237 {source="Europe PMC"} xref: Wikipedia:Geroprotector is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI: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 {source="Beilstein"} xref: CAS:50-23-7 {source="NIST Chemistry WebBook"} xref: CAS:50-23-7 {source="KEGG COMPOUND"} xref: CAS:50-23-7 {source="ChemIDplus"} xref: Drug_Central:1388 {source="DrugCentral"} xref: DrugBank:DB00741 xref: KEGG:C00735 xref: KEGG:D00088 xref: LINCS:LSM-5980 xref: LIPID_MAPS_instance:LMST02030001 {source="LIPID MAPS"} xref: Patent:US2602769 xref: PDBeChem:HCY xref: PMID:10438974 {source="Europe PMC"} xref: PMID:2268561 {source="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 {source="ChemIDplus"} xref: CAS:1401-69-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034108 xref: KEGG:C01457 xref: KEGG:D02490 xref: LIPID_MAPS_instance:LMPK04000004 {source="LIPID MAPS"} xref: MetaCyc:TYLOSIN xref: Patent:US2004082524 xref: PDBeChem:TYK xref: PMID:18836909 {source="Europe PMC"} xref: PMID:23013044 {source="Europe PMC"} xref: PMID:23352520 {source="Europe PMC"} xref: PMID:23397987 {source="Europe PMC"} xref: PMID:23398744 {source="Europe PMC"} xref: PMID:23928021 {source="Europe PMC"} xref: PMID:23985521 {source="Europe PMC"} xref: PMID:24063615 {source="Europe PMC"} xref: PMID:24113548 {source="Europe PMC"} xref: PMID:24201036 {source="Europe PMC"} xref: PMID:24270892 {source="Europe PMC"} xref: PMID:24393633 {source="Europe PMC"} xref: PMID:7867337 {source="Europe PMC"} xref: Reaxys:4651020 {source="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:176783 name: vitamin C namespace: chebi_ontology alt_id: CHEBI:21241 def: "Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms." [] comment: Langual document note: DIRECTIVE 2002/46/EC OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL of 10 June 2002 on the approximation of the laws of the Member States relating to food supplements [http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2002:183:0051:0057:EN:PDF]. subset: 3_STAR synonym: "Vitamin C" EXACT [ChEBI] synonym: "vitamin C vitamer" RELATED [ChEBI] synonym: "vitamin C vitamers" RELATED [ChEBI] synonym: "vitamina C" RELATED [ChEBI] synonym: "vitamine C" RELATED [ChEBI] synonym: "vitaminum C" RELATED [ChEBI] xref: langual:thesaurus.asp?termid=B3763 xref: PMCID:PMC8088531 {source="Europe PMC"} xref: PMID:21885436 {source="Europe PMC"} xref: PMID:33916257 {source="Europe PMC"} xref: PMID:34064549 {source="Europe PMC"} xref: Wikipedia:Vitamin_C is_a: CDNO:0000014 ! vitamin (molecular entity) is_a: CHEBI:50523 ! butenolide is_a: FOODON:03413764 ! food supplements, mineral substances (ec) relationship: has_role CHEBI:27314 ! water-soluble vitamin (role) property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:176838 name: vitamin B2 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms)." [] subset: 3_STAR synonym: "vitamin B-2" RELATED [ChEBI] synonym: "vitamin B2" EXACT [ChEBI] synonym: "vitamins B2" RELATED [ChEBI] synonym: "vitamins B2 vitamer" RELATED [ChEBI] synonym: "vitamins B2 vitamers" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:176839 name: vitamin B3 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-3" RELATED [ChEBI] synonym: "vitamin B3" EXACT [ChEBI] synonym: "vitamin B3 vitamer" RELATED [ChEBI] synonym: "vitamin B3 vitamers" RELATED [ChEBI] synonym: "vitamins B3" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:176841 name: vitamin B7 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-7" RELATED [ChEBI] synonym: "vitamin B7" EXACT [ChEBI] synonym: "vitamin B7 vitamer" RELATED [ChEBI] synonym: "vitamin B7 vitamers" RELATED [ChEBI] synonym: "vitamins B7" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:176842 name: vitamin B9 namespace: chebi_ontology def: "Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin." [] subset: 3_STAR synonym: "folate vitamer" RELATED [ChEBI] synonym: "folate vitamers" RELATED [ChEBI] synonym: "vitamin B-9" RELATED [ChEBI] synonym: "vitamin B9" EXACT [ChEBI] synonym: "vitamin B9 vitamer" RELATED [ChEBI] synonym: "vitamin B9 vitamers" RELATED [ChEBI] synonym: "vitamins B9" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:176843 name: vitamin B12 namespace: chebi_ontology def: "Any member of a group of cobalamin vitamers that exhibit biological activity against vitamin B12 deficiency. Vitamin B12 deficiency is associated with low red blood cell count and anemia. The vitamers are found in foods such as cereals, meat, fish, and poultry. The vitamers include adenosylcobalamin, hydroxocobalamin, cyanocobalamin, aquacobalamin, nitritocobalamin and methylcobabalamin (also includes their ionized, salt and phosphate derivatives)." [] comment: Langual documentation note: DIRECTIVE 2002/46/EC OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL of 10 June 2002 on the approximation of the laws of the Member States relating to food supplements [http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2002:183:0051:0057:EN:PDF]. subset: 3_STAR synonym: "vitamin B-12" RELATED [ChEBI] synonym: "vitamin B12" EXACT [ChEBI] synonym: "vitamin B12 vitamer" RELATED [ChEBI] synonym: "vitamin B12 vitamers" RELATED [ChEBI] synonym: "vitamins B12" RELATED [ChEBI] xref: langual:thesaurus.asp?termid=B3761 is_a: CHEBI:75769 ! B vitamin property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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:3604351 {source="Beilstein"} xref: Beilstein:82109 "Beilstein" xref: Beilstein:82109 {source="Beilstein"} xref: BPDB:485 xref: CAS:54-11-5 "NIST Chemistry WebBook" xref: CAS:54-11-5 {source="ChemIDplus"} xref: CAS:54-11-5 {source="KEGG COMPOUND"} xref: CAS:54-11-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:1920 "DrugCentral" xref: Drug_Central:1920 {source="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:11209966 {source="Europe PMC"} xref: PMID:11322615 "Europe PMC" xref: PMID:11322615 {source="Europe PMC"} xref: PMID:11406005 "Europe PMC" xref: PMID:11406005 {source="Europe PMC"} xref: PMID:11719700 "Europe PMC" xref: PMID:11719700 {source="Europe PMC"} xref: PMID:11768184 "Europe PMC" xref: PMID:11768184 {source="Europe PMC"} xref: PMID:11821649 "Europe PMC" xref: PMID:11821649 {source="Europe PMC"} xref: PMID:11851194 "Europe PMC" xref: PMID:11851194 {source="Europe PMC"} xref: PMID:12575980 "Europe PMC" xref: PMID:12575980 {source="Europe PMC"} xref: PMID:12692774 "Europe PMC" xref: PMID:12692774 {source="Europe PMC"} xref: PMID:12769614 "Europe PMC" xref: PMID:12769614 {source="Europe PMC"} xref: PMID:12850578 "Europe PMC" xref: PMID:12850578 {source="Europe PMC"} xref: PMID:12971663 "Europe PMC" xref: PMID:12971663 {source="Europe PMC"} xref: PMID:13590907 "Europe PMC" xref: PMID:13590907 {source="Europe PMC"} xref: PMID:14674846 "Europe PMC" xref: PMID:14674846 {source="Europe PMC"} xref: PMID:14761239 "Europe PMC" xref: PMID:14761239 {source="Europe PMC"} xref: PMID:14975706 "Europe PMC" xref: PMID:14975706 {source="Europe PMC"} xref: PMID:15019421 "Europe PMC" xref: PMID:15019421 {source="Europe PMC"} xref: PMID:15027713 "Europe PMC" xref: PMID:15027713 {source="Europe PMC"} xref: PMID:15251917 "Europe PMC" xref: PMID:15251917 {source="Europe PMC"} xref: PMID:15276225 "Europe PMC" xref: PMID:15276225 {source="Europe PMC"} xref: PMID:15380834 "Europe PMC" xref: PMID:15380834 {source="Europe PMC"} xref: PMID:15502843 "Europe PMC" xref: PMID:15502843 {source="Europe PMC"} xref: PMID:15527885 "Europe PMC" xref: PMID:15527885 {source="Europe PMC"} xref: PMID:15707677 "Europe PMC" xref: PMID:15707677 {source="Europe PMC"} xref: PMID:15734728 "Europe PMC" xref: PMID:15734728 {source="Europe PMC"} xref: PMID:15826609 "Europe PMC" xref: PMID:15826609 {source="Europe PMC"} xref: PMID:15894687 "Europe PMC" xref: PMID:15894687 {source="Europe PMC"} xref: PMID:15902919 "Europe PMC" xref: PMID:15902919 {source="Europe PMC"} xref: PMID:15960296 "Europe PMC" xref: PMID:15960296 {source="Europe PMC"} xref: PMID:15963341 "Europe PMC" xref: PMID:15963341 {source="Europe PMC"} xref: PMID:16059663 "Europe PMC" xref: PMID:16059663 {source="Europe PMC"} xref: PMID:16212709 "Europe PMC" xref: PMID:16212709 {source="Europe PMC"} xref: PMID:16333621 "Europe PMC" xref: PMID:16333621 {source="Europe PMC"} xref: PMID:16370520 "Europe PMC" xref: PMID:16370520 {source="Europe PMC"} xref: PMID:16496293 "Europe PMC" xref: PMID:16496293 {source="Europe PMC"} xref: PMID:17023324 "Europe PMC" xref: PMID:17023324 {source="Europe PMC"} xref: PMID:17206646 "Europe PMC" xref: PMID:17206646 {source="Europe PMC"} xref: PMID:17292347 "Europe PMC" xref: PMID:17292347 {source="Europe PMC"} xref: PMID:17350101 "Europe PMC" xref: PMID:17350101 {source="Europe PMC"} xref: PMID:17498763 "Europe PMC" xref: PMID:17498763 {source="Europe PMC"} xref: PMID:17504235 "Europe PMC" xref: PMID:17504235 {source="Europe PMC"} xref: PMID:17525204 "Europe PMC" xref: PMID:17525204 {source="Europe PMC"} xref: PMID:17560039 "Europe PMC" xref: PMID:17560039 {source="Europe PMC"} xref: PMID:17683794 "Europe PMC" xref: PMID:17683794 {source="Europe PMC"} xref: PMID:18380035 "Europe PMC" xref: PMID:18380035 {source="Europe PMC"} xref: PMID:18383130 "Europe PMC" xref: PMID:18383130 {source="Europe PMC"} xref: PMID:18490768 "Europe PMC" xref: PMID:18490768 {source="Europe PMC"} xref: PMID:18683238 "Europe PMC" xref: PMID:18683238 {source="Europe PMC"} xref: PMID:18685152 "Europe PMC" xref: PMID:18685152 {source="Europe PMC"} xref: PMID:18805442 "Europe PMC" xref: PMID:18805442 {source="Europe PMC"} xref: PMID:18922921 "Europe PMC" xref: PMID:18922921 {source="Europe PMC"} xref: PMID:19100291 "Europe PMC" xref: PMID:19100291 {source="Europe PMC"} xref: PMID:19100331 "Europe PMC" xref: PMID:19100331 {source="Europe PMC"} xref: PMID:19287496 "Europe PMC" xref: PMID:19287496 {source="Europe PMC"} xref: PMID:19389046 "Europe PMC" xref: PMID:19389046 {source="Europe PMC"} xref: PMID:19448649 "Europe PMC" xref: PMID:19448649 {source="Europe PMC"} xref: PMID:19465085 "Europe PMC" xref: PMID:19465085 {source="Europe PMC"} xref: PMID:19850423 "Europe PMC" xref: PMID:19850423 {source="Europe PMC"} xref: PMID:19954906 "Europe PMC" xref: PMID:19954906 {source="Europe PMC"} xref: PMID:21521420 "Europe PMC" xref: PMID:21521420 {source="Europe PMC"} xref: PMID:21636612 "Europe PMC" xref: PMID:21636612 {source="Europe PMC"} xref: PMID:21822688 "Europe PMC" xref: PMID:21822688 {source="Europe PMC"} xref: PMID:21945235 "Europe PMC" xref: PMID:21945235 {source="Europe PMC"} xref: PMID:21947355 "Europe PMC" xref: PMID:21947355 {source="Europe PMC"} xref: PMID:22030716 "Europe PMC" xref: PMID:22030716 {source="Europe PMC"} xref: PMID:22129149 "Europe PMC" xref: PMID:22129149 {source="Europe PMC"} xref: PMID:22218403 "Europe PMC" xref: PMID:22218403 {source="Europe PMC"} xref: PMID:22265518 "Europe PMC" xref: PMID:22265518 {source="Europe PMC"} xref: PMID:22331007 "Europe PMC" xref: PMID:22331007 {source="Europe PMC"} xref: PMID:22377934 "Europe PMC" xref: PMID:22377934 {source="Europe PMC"} xref: PMID:22459798 "Europe PMC" xref: PMID:22459798 {source="Europe PMC"} xref: PMID:22529223 "Europe PMC" xref: PMID:22529223 {source="Europe PMC"} xref: PMID:22530136 "Europe PMC" xref: PMID:22530136 {source="Europe PMC"} xref: PMID:27951416 "Europe PMC" xref: PMID:27951416 {source="Europe PMC"} xref: PMID:28187919 "Europe PMC" xref: PMID:28187919 {source="Europe PMC"} xref: PMID:28391535 "Europe PMC" xref: PMID:28391535 {source="Europe PMC"} xref: PMID:28574230 "Europe PMC" xref: PMID:28574230 {source="Europe PMC"} xref: PMID:28641297 "Europe PMC" xref: PMID:28641297 {source="Europe PMC"} xref: PMID:28678400 "Europe PMC" xref: PMID:28678400 {source="Europe PMC"} xref: PMID:28683421 "Europe PMC" xref: PMID:28683421 {source="Europe PMC"} xref: PMID:28686840 "Europe PMC" xref: PMID:28686840 {source="Europe PMC"} xref: PMID:28698187 "Europe PMC" xref: PMID:28698187 {source="Europe PMC"} xref: PMID:28700952 "Europe PMC" xref: PMID:28700952 {source="Europe PMC"} xref: PMID:28704277 "Europe PMC" xref: PMID:28704277 {source="Europe PMC"} xref: PMID:28710519 "Europe PMC" xref: PMID:28710519 {source="Europe PMC"} xref: PMID:28711472 "Europe PMC" xref: PMID:28711472 {source="Europe PMC"} xref: PMID:28714396 "Europe PMC" xref: PMID:28714396 {source="Europe PMC"} xref: PMID:28718768 "Europe PMC" xref: PMID:28718768 {source="Europe PMC"} xref: PMID:28718828 "Europe PMC" xref: PMID:28718828 {source="Europe PMC"} xref: PMID:28726253 "Europe PMC" xref: PMID:28726253 {source="Europe PMC"} xref: PMID:28735272 "Europe PMC" xref: PMID:28735272 {source="Europe PMC"} xref: Reaxys:82109 {source="Reaxys"} 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: "(-)-chloramphenicol" RELATED [ChEBI] synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Amphicol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem] synonym: "Chloramphenicol" EXACT [KEGG_COMPOUND] synonym: "chloramphenicol" EXACT [UniProt] synonym: "chloramphenicol" RELATED INN [WHO_MedNet] synonym: "chloramphenicolum" RELATED INN [WHO_MedNet] synonym: "chlornitromycin" RELATED [ChEBI] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "cloramfenicol" RELATED INN [WHO_MedNet] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus] synonym: "Econochlor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "laevomycetinum" RELATED [ChemIDplus] synonym: "levomicetina" RELATED [ChemIDplus] synonym: "levomycetin" RELATED [ChemIDplus] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:2225532 {source="Beilstein"} xref: CAS:56-75-7 {source="NIST Chemistry WebBook"} xref: CAS:56-75-7 {source="ChemIDplus"} xref: Chemspider:5744 xref: Drug_Central:589 {source="DrugCentral"} xref: DrugBank:DB00446 xref: HMDB:HMDB0014589 xref: KEGG:C00918 xref: KEGG:D00104 xref: LINCS:LSM-5256 xref: MetaCyc:CHLORAMPHENICOL xref: Patent:GB795131 xref: Patent:GB796901 xref: Patent:US2483871 xref: Patent:US2483884 xref: Patent:US2483892 xref: Patent:US2839577 xref: PDBeChem:CLM xref: Pesticides:chloramphenicol {source="Alan Wood's Pesticides"} xref: PMID:11468347 {source="Europe PMC"} xref: PMID:12217690 {source="Europe PMC"} xref: PMID:16659995 {source="Europe PMC"} xref: PMID:16897441 {source="Europe PMC"} xref: PMID:17217404 {source="Europe PMC"} xref: PMID:17692887 {source="Europe PMC"} xref: PMID:17963326 {source="Europe PMC"} xref: PMID:18559535 {source="Europe PMC"} xref: PMID:18657290 {source="Europe PMC"} xref: PMID:18794387 {source="Europe PMC"} xref: PMID:23142491 {source="Europe PMC"} xref: PMID:23317719 {source="Europe PMC"} xref: PMID:23395526 {source="Europe PMC"} xref: PMID:23494278 {source="Europe PMC"} xref: PMID:23512826 {source="Europe PMC"} xref: PMID:23698443 {source="Europe PMC"} xref: PMID:657786 {source="Europe PMC"} xref: PMID:6653106 {source="Europe PMC"} xref: PMID:7040026 {source="Europe PMC"} xref: VSDB:1835 xref: Wikipedia:Chloramphenicol is_a: CHEBI:23824 ! diol is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12Cl2N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WIIZWVCIJKGZOK-RKDXNWHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "323.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.01233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:12385-08-9 {source="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] synonym: "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: Beilstein:1292745 {source="Beilstein"} xref: CAS:63-42-3 {source="NIST Chemistry WebBook"} xref: CAS:63-42-3 {source="ChemIDplus"} xref: CAS:63-42-3 {source="KEGG COMPOUND"} xref: GlyGen:G74621DY xref: GlyTouCan:G74621DY xref: Gmelin:882872 {source="Gmelin"} xref: KEGG:C00243 xref: KEGG:D00046 xref: KEGG:G10504 xref: KNApSAcK:C00001136 xref: PMID:1292745 {source="Europe PMC"} xref: PMID:17329833 {source="Europe PMC"} xref: PMID:18300214 {source="Europe PMC"} xref: PMID:19053747 {source="ChEMBL"} xref: PMID:19846069 {source="Europe PMC"} xref: PMID:19913595 {source="Europe PMC"} xref: PMID:20094999 {source="Europe PMC"} xref: PMID:20503067 {source="Europe PMC"} xref: PMID:20699559 {source="Europe PMC"} xref: PMID:20873837 {source="Europe PMC"} xref: PMID:20961532 {source="Europe PMC"} xref: PMID:21403918 {source="Europe PMC"} xref: PMID:2432147 {source="Europe PMC"} xref: PMID:2456994 {source="Europe PMC"} xref: PMID:28690131 {source="Europe PMC"} xref: PMID:28807538 {source="Europe PMC"} xref: PMID:6194884 {source="Europe PMC"} xref: PMID:7574700 {source="Europe PMC"} xref: Reaxys:1292745 {source="Reaxys"} is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUBGYTABKSRVRQ-QKKXKWKRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI: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 {source="ChemIDplus"} xref: CAS:68-12-2 {source="NIST Chemistry WebBook"} xref: CAS:68-12-2 {source="KEGG COMPOUND"} xref: DrugBank:DB01844 xref: HMDB:HMDB0001888 xref: KEGG:C03134 xref: MetaCyc:CPD-581 xref: PDBeChem:DMF xref: PMID:18666198 {source="Europe PMC"} xref: PMID:19608215 {source="Europe PMC"} xref: PMID:23313473 {source="Europe PMC"} xref: PMID:3824392 {source="Europe PMC"} xref: Reaxys:605365 {source="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:176497 ! geroprotector 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 {source="Beilstein"} xref: CAS:117-81-7 {source="KEGG COMPOUND"} xref: CAS:117-81-7 {source="ChemIDplus"} xref: CAS:117-81-7 {source="NIST Chemistry WebBook"} xref: KEGG:C03690 xref: MetaCyc:BIS2-ETHYLHEXYLPHTHALATE xref: PMID:12963402 {source="Europe PMC"} xref: PMID:16874505 {source="Europe PMC"} xref: PMID:17286146 {source="Europe PMC"} xref: PMID:19211671 {source="Europe PMC"} xref: PMID:19840837 {source="Europe PMC"} xref: PMID:28199414 {source="Europe PMC"} xref: PMID:28763719 {source="Europe PMC"} xref: Reaxys:1890696 {source="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." [] comment: LanguaL curation note: See "food additive" comments. comment: LanguaL term definition: Food additive; technological purpose(s): bodying agent, humectant. subset: 3_STAR synonym: "1,2,3-Propanetriol" RELATED [KEGG_COMPOUND] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG_COMPOUND] synonym: "Glycerin" RELATED [KEGG_COMPOUND] synonym: "glycerine" RELATED [ChEBI] synonym: "Glyceritol" RELATED [HMDB] synonym: "GLYCEROL" EXACT [PDBeChem] synonym: "Glycerol" EXACT [KEGG_COMPOUND] synonym: "glycerol" EXACT [UniProt] synonym: "glycerol" EXACT [ChEBI] synonym: "glycerol" RELATED INN [ChemIDplus] synonym: "glycerolum" RELATED INN [ChemIDplus] synonym: "glycyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Glyzerin" RELATED [ChEBI] synonym: "Gro" RELATED [JCBN] synonym: "Oelsuess" RELATED [ChEBI] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC] synonym: "Propanetriol" RELATED [HMDB] synonym: "Trihydroxypropane" RELATED [HMDB] xref: Beilstein:635685 {source="Beilstein"} xref: CAS:56-81-5 {source="KEGG COMPOUND"} xref: CAS:56-81-5 {source="NIST Chemistry WebBook"} xref: CAS:56-81-5 {source="ChemIDplus"} xref: Chemspider:733 xref: Codex:\:422 xref: Drug_Central:1316 {source="DrugCentral"} xref: DrugBank:DB04077 xref: ECMDB:ECMDB00131 xref: Europe:\:422 xref: FooDB:FDB000756 xref: Gmelin:26279 {source="Gmelin"} xref: HMDB:HMDB0000131 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3107 xref: KEGG:C00116 xref: KEGG:D00028 xref: KNApSAcK:C00001163 xref: LINCS:LSM-37180 xref: MetaCyc:GLYCEROL xref: PDB:2AJS xref: PDB:2D03 xref: PDBeChem:GOL xref: PMID:11302662 {source="Europe PMC"} xref: PMID:11958517 {source="Europe PMC"} xref: PMID:11994365 {source="Europe PMC"} xref: PMID:12672239 {source="ChEMBL"} xref: PMID:12687625 {source="Europe PMC"} xref: PMID:12689633 {source="Europe PMC"} xref: PMID:12713573 {source="Europe PMC"} xref: PMID:14559393 {source="Europe PMC"} xref: PMID:14563847 {source="Europe PMC"} xref: PMID:15026783 {source="Europe PMC"} xref: PMID:15342117 {source="Europe PMC"} xref: PMID:15786693 {source="Europe PMC"} xref: PMID:15983192 {source="Europe PMC"} xref: PMID:16244855 {source="Europe PMC"} xref: PMID:16258193 {source="Europe PMC"} xref: PMID:16319039 {source="Europe PMC"} xref: PMID:16349488 {source="Europe PMC"} xref: PMID:16475911 {source="Europe PMC"} xref: PMID:16651733 {source="Europe PMC"} xref: PMID:16664750 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:19184438 {source="Europe PMC"} xref: PMID:19231894 {source="Europe PMC"} xref: PMID:19460032 {source="Europe PMC"} xref: PMID:19548674 {source="Europe PMC"} xref: PMID:19795216 {source="Europe PMC"} xref: PMID:19956799 {source="Europe PMC"} xref: PMID:22705534 {source="Europe PMC"} xref: PMID:23562176 {source="Europe PMC"} xref: PMID:23747440 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:24835191 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:558160 {source="Europe PMC"} xref: PMID:6299616 {source="Europe PMC"} xref: PMID:7031247 {source="ChEMBL"} xref: PMID:7392035 {source="ChEMBL"} xref: PPDB:1317 xref: Reaxys:635685 {source="Reaxys"} xref: UM-BBD_compID:c0066 {source="UM-BBD"} xref: Wikipedia:Glycerol xref: YMDB:YMDB00283 is_a: CHEBI:17522 ! alditol is_a: CHEBI:27136 ! triol is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:27780 ! detergent relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PEDCQBHIVMGVHV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.09382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC(O)CO" xsd:string property_value: IAO:0000118 "glycerol" xsd:string property_value: IAO:0000412 http://langual.org xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:1086-80-2 {source="ChemIDplus"} xref: CAS:1086-80-2 {source="NIST Chemistry WebBook"} xref: CAS:1086-80-2 {source="KEGG COMPOUND"} xref: DrugBank:DB04345 xref: KEGG:C01727 xref: KNApSAcK:C00030694 xref: MetaCyc:CPD-605 xref: PDBeChem:LUM xref: PMID:15819908 {source="Europe PMC"} xref: PMID:21126007 {source="Europe PMC"} xref: PMID:22953948 {source="Europe PMC"} xref: PMID:24001807 {source="Europe PMC"} xref: PMID:24451190 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: Reaxys:226631 {source="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: Beilstein:1098229 {source="Beilstein"} xref: CAS:67-56-1 "NIST Chemistry WebBook" xref: CAS:67-56-1 {source="KEGG COMPOUND"} xref: CAS:67-56-1 {source="NIST Chemistry WebBook"} xref: CAS:67-56-1 {source="ChemIDplus"} xref: Gmelin:449 "Gmelin" xref: Gmelin:449 {source="Gmelin"} xref: HMDB:HMDB0001875 xref: KEGG:C00132 xref: KEGG:D02309 xref: MetaCyc:METOH xref: PDBeChem:MOH xref: PMID:11141607 "Europe PMC" xref: PMID:11141607 {source="Europe PMC"} xref: PMID:11430978 "Europe PMC" xref: PMID:11430978 {source="Europe PMC"} xref: PMID:11489599 "Europe PMC" xref: PMID:11489599 {source="Europe PMC"} xref: PMID:11680737 "Europe PMC" xref: PMID:11680737 {source="Europe PMC"} xref: PMID:11684179 "Europe PMC" xref: PMID:11684179 {source="Europe PMC"} xref: PMID:14012711 "Europe PMC" xref: PMID:14012711 {source="Europe PMC"} xref: PMID:14678513 "Europe PMC" xref: PMID:14678513 {source="Europe PMC"} xref: PMID:14760634 "Europe PMC" xref: PMID:14760634 {source="Europe PMC"} xref: PMID:15172721 "Europe PMC" xref: PMID:15172721 {source="Europe PMC"} xref: PMID:15906011 "Europe PMC" xref: PMID:15906011 {source="Europe PMC"} xref: PMID:16705261 "Europe PMC" xref: PMID:16705261 {source="Europe PMC"} xref: PMID:17451998 "Europe PMC" xref: PMID:17451998 {source="Europe PMC"} xref: PMID:17733096 "Europe PMC" xref: PMID:17733096 {source="Europe PMC"} xref: PMID:19064074 "Europe PMC" xref: PMID:19064074 {source="Europe PMC"} xref: PMID:19850112 "Europe PMC" xref: PMID:19850112 {source="Europe PMC"} xref: PMID:20314698 "Europe PMC" xref: PMID:20314698 {source="Europe PMC"} xref: Reaxys:1098229 {source="Reaxys"} xref: Reaxys:1098229 "Reaxys" xref: UM-BBD_compID:c0132 {source="UM-BBD"} 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:177917 name: phenolic steroid namespace: chebi_ontology subset: 2_STAR synonym: "a phenolic steroid" RELATED [UniProt] xref: KEGG:C02453 {source="SUBMITTER"} xref: MetaCyc:PHENOLIC-STEROID {source="SUBMITTER"} is_a: CHEBI:33853 ! phenols 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 "C18H24O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HJKVPZJVBHWFCQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.18272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C2C(CCC3C4CCCC4(CCC32)C)=CC(=C1)O" xsd:string [Term] id: CHEBI:17792 name: organohalogen compound namespace: chebi_ontology alt_id: CHEBI:13444 alt_id: CHEBI:36684 alt_id: CHEBI:8767 def: "A compound containing at least one carbon-halogen bond (where X is a halogen atom)." [] subset: 3_STAR synonym: "organic halide" RELATED [KEGG_COMPOUND] synonym: "organic halides" RELATED [ChEBI] synonym: "organohalogen compounds" RELATED [ChEBI] synonym: "RX" RELATED [UniProt] synonym: "RX" RELATED [KEGG_COMPOUND] xref: KEGG:C01322 xref: MetaCyc:Organohalogen-Compounds is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:37578 ! halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "**" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [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 {source="Beilstein"} xref: CAS:67-63-0 {source="ChemIDplus"} xref: CAS:67-63-0 {source="KEGG COMPOUND"} xref: CAS:67-63-0 {source="NIST Chemistry WebBook"} xref: Drug_Central:4215 {source="DrugCentral"} xref: DrugBank:DB04402 xref: Gmelin:1464 {source="Gmelin"} xref: HMDB:HMDB0000863 xref: KEGG:C01845 xref: KEGG:D00137 xref: KNApSAcK:C00048438 xref: MetaCyc:ISO-PROPANOL xref: PDBeChem:IPA xref: PMID:24524727 {source="Europe PMC"} xref: PMID:24653974 {source="Europe PMC"} xref: Reaxys:635639 {source="Reaxys"} xref: UM-BBD_compID:c0519 {source="UM-BBD"} xref: Wikipedia:Isopropyl_Alcohol xref: YMDB:YMDB01718 is_a: CHEBI:167095 ! secondary fatty alcohol 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 {source="Beilstein"} xref: CAS:92-67-1 {source="NIST Chemistry WebBook"} xref: CAS:92-67-1 {source="ChemIDplus"} xref: CAS:92-67-1 {source="KEGG COMPOUND"} xref: Gmelin:365629 {source="Gmelin"} xref: HMDB:HMDB0013195 xref: KEGG:C10998 xref: PMID:12778203 {source="Europe PMC"} xref: PMID:15880493 {source="Europe PMC"} xref: PMID:20433335 {source="Europe PMC"} xref: PMID:841184 {source="Europe PMC"} xref: PMID:8847111 {source="Europe PMC"} xref: Reaxys:386533 {source="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 {source="Beilstein"} xref: CAS:106-44-5 {source="ChemIDplus"} xref: CAS:106-44-5 {source="KEGG COMPOUND"} xref: CAS:106-44-5 {source="NIST Chemistry WebBook"} xref: DrugBank:DB01688 xref: Gmelin:2779 {source="Gmelin"} xref: HMDB:HMDB0001858 xref: KEGG:C01468 xref: KNApSAcK:C00002645 xref: MetaCyc:CPD-108 xref: PDBeChem:PCR xref: PMID:12427124 {source="Europe PMC"} xref: PMID:17660685 {source="Europe PMC"} xref: Reaxys:1305151 {source="Reaxys"} xref: UM-BBD_compID:c0127 {source="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